# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-21T15:27:48+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica B (24,1968-38,1982)') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1000028","8.875","0.001","8.875","0.001","8.875","0.001","90","","90","","90","","699","0.1","","","","","","","","","","","","5","P -4 3 n","P -4n 2 3","218","","Tetrasodium trialuminium tris(silicate) chloride","Sodalite","- Al6 Cl2 Na8 O24 Si6 -","- Al6 Cl2 Na8 O24 Si6 -","- Al6 Cl2 Na8 O24 Si6 -","1","0.0416667","","Hassan, I.; Grundy, H. D.","The Crystal Structures of Sodalite-Group Minerals","Acta Crystallographica, Section B: Structural Science","1984","40","1","6","13","10.1107/s0108768184001683","","","","","","0.017","","","","","","","","","","","","","","","has coordinates","203897","2020-10-21","18:00:00",""
"1000039","15.263","0.003","15.263","0.003","15.263","0.003","90","","90","","90","","3555.7","","","","","","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","Calcium cyclo-hexaaluminate","","- Al6 Ca9 O18 -","- Al6 Ca9 O18 -","- Al48 Ca72 O144 -","8","0.333333","","Mondal, P; Jeffery, J W","The crystal structure of tricalcium aluminate, Ca~3~ Al~2~ O~6~","Acta Crystallographica B (24,1968-38,1982)","1975","31","","689","697","10.1107/S0567740875003639","","","","","","0.051","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000040","5.588","0.005","14.61","0.02","5.38","0.005","90","","90","","90","","439.2","","","","","","","","","","","","","4","I b m 2","I 2 -2b","46","","Calcium aluminium iron oxide (2/0.6/1.4/5)","","- Al0.6 Ca2 Fe1.4 O5 -","- Al0.6 Ca2 Fe1.4 O5 -","- Al2.4 Ca8 Fe5.6 O20 -","4","0.5","","Colville, A A; Geller, S","Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3196","3200","10.1107/S0567740872007733","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1000049","5.947","0.002","5.947","0.002","8.375","0.003","90","","90","","120","","256.5","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Potassium sulfate - high-temperature phase","","- K2 O4 S -","- K2 O3.998 S -","- K4 O7.996 S2 -","2","0.0833333","","Miyake, M; Morikawa, H; Iwai, S I","Structure Reinvestigation of the High-Temperature Form of K~2~ S O~4~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","532","536","10.1107/S0567740880003779","","","","","","0.086","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000051","5.487","0.001","5.487","0.001","9.156","0.003","90","","90","","120","","238.7","","","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","Potasium nitrate - γ","","- K N O3 -","- K N O3 -","- K3 N3 O9 -","3","0.166667","","Nimmo, J. K.; Lucas, B. W.","The crystal structures of γ- and β-KNO~3~ and the α ←γ ←β phase transformations","Acta Crystallographica B (24,1968-38,1982)","1976","32","7","1968","1971","10.1107/S0567740876006894","","","","","","0.18","","","","","","","","","","","","","","","has coordinates","189448","2020-10-21","18:00:00",""
"1000058","4.4968","0.0002","4.4968","0.0002","3.1049","0.0001","90","","90","","90","","62.8","","","","","","","","","","","","Synthetic","2","P 42/m n m","","136","","Ruthenium(IV) oxide","","- O2 Ru -","- O2 Ru -","- O4 Ru2 -","2","0.125","","Bolzan A A; Fong C; Kennedy B J; Howard C J","Structural studies of rutile-type metal dioxides","Acta Crystallographica, Section B","1997","53","","373","380","","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:20",""
"1000060","9.429","0.002","9.636","0.002","3.591","0.001","90","","90","","90","","326.3","","","","","","","","","","","","","3","B b m m","-B 2 2b","63","","Aluminium pentaoxotitanate","","- Al2 O5 Ti -","- Al2.001 O5 Ti0.999 -","- Al8.004 O20 Ti3.996 -","4","0.25","","Morosin, B; Lynch, R W","Structure studies on Al~2~ Ti O~5~ at room temperature and at 600C","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1040","1046","10.1107/S0567740872003681","","","","","","0.098","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000062","4.738","0.0001","4.738","0.0001","3.1865","0.0002","90","","90","","90","","71.5","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","Tin(IV) oxide","Cassiterite","- O2 Sn -","- O2 Sn -","- O4 Sn2 -","2","0.125","","Baur, W H; Khan, A A","Rutile-Type Compounds. VI. Si O2, Ge O2 and a Comparison with other Rutile-Type Structures","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2133","2139","10.1107/S0567740871005466","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000064","4.8195","0.0006","10.4788","0.0017","6.0873","0.0008","90","","90","","90","","307.4","","","","","","","","","","","","Synthetic","3","P b n m","-P 2c 2ab","62","","Iron silicate - α","Fayalite","- Fe2 O4 Si -","- Fe2 O4 Si -","- Fe8 O16 Si4 -","4","0.5","","Fujino, K.; Sasaki, S.; Takeuchi, Y.; Sadanaga, R.","X-ray Determination of Electron Distributions in Forsterite, Fayalite and Tephroite","Acta Crystallographica B (24,1968-38,1982)","1981","37","3","513","518","10.1107/S0567740881003506","","","","","","0.0255","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1000157","8.993","0.001","8.993","0.001","5.003","0.001","90","","90","","120","","350.4","","","","","","","","","","","","","4","P 3 2 1","P 3 2""","150","","MANGANESE SODIUM HEXAFLUOROCHROMATE(III)","","- Cr F6 Mn Na -","- Cr F6 Mn Na -","- Cr3 F18 Mn3 Na3 -","3","0.5","","Courbion, G; Jacoboni, C; de Pape, R","La structure cristalline de Na Mn Cr F~6~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1405","1408","10.1107/S0567740877006177","","","","","","0.026","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000158","8.586","0.005","6.291","0.003","7.381","0.004","90","","115.46","0.07","90","","360","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","MANGANESE CATENA-PENTAFLUOROCHROMATE(III)","","- Cr F5 Mn -","- Cr F5 Mn -","- Cr4 F20 Mn4 -","4","0.5","","Ferey, G; de Pape, R; Poulain, M; Grandjean, D; Hardy, A","La structure cristalline de Mn Cr F~5~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1409","1413","10.1107/S0567740877006189","","","","","","0.062","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000159","8.856","0.005","6.291","0.003","7.381","0.004","90","","115.46","0.07","90","","371.3","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Manganese catena-pentafluorochromate(III)","","- Cr F5 Mn -","- Cr F5 Mn -","- Cr4 F20 Mn4 -","4","0.5","","Ferey, G; de Pape, R; Boucher, B","Structure magnetique du fluorure antiferromagnetique Mn Cr F~5~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1084","1091","10.1107/S0567740878004975","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000160","8.856","0.005","6.291","0.003","7.381","0.004","90","","115.46","0.07","90","","371.3","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Chromium manganese fluoride","","- Cr F5 Mn -","- Cr F5 Mn -","- Cr4 F20 Mn4 -","4","0.5","","Ferey, G; de Pape, R; Boucher, B","Structure cristalline du fluorure antiferromagnetique Mn Cr F~5~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1084","1091","10.1107/S0567740878004975","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000161","7.515","0.005","5.724","0.005","11.985","0.006","90","","90","","90","","515.5","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Rubidium pentafluorochromate(III)","","- Cr F5 Rb2 -","- Cr F5 Rb2 -","- Cr4 F20 Rb8 -","4","0.5","","Jacoboni, C; de Pape, R; Poulain, M; le Marouille, J Y; Grandjean, D","La structure cristalline de Rb~2~ Cr F~5~","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2688","2691","10.1107/S0567740874007813","","","","","","0.064","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000162","12.75","0.002","12.637","0.002","3.986","0.002","90","","90","","90","","642.2","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","Potassium iron fluoride (0.6/1/3)","","- F3 Fe K0.6 -","- F3 Fe K0.6 -","- F30 Fe10 K6 -","10","2.5","","Hardy, A.-M.; Hardy, A.; Ferey, G.","Structure cristalline du bronze pseudo-quadratique K~0.6~ Fe F~3~: Transition pyrochlore-quadratique pour les composes K M M'~6~","Acta Crystallographica B (24,1968-38,1982)","1973","29","8","1654","1658","10.1107/S0567740873005200","","","","","","0.107","","","","","","","","","","","","","","","has coordinates","188477","2020-10-21","18:00:00",""
"1000163","10.506","0.003","10.506","0.003","10.506","0.003","90","","90","","90","","1159.6","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","Thallium diniobium pentaoxide fluoride","","- F Nb2 O5 Tl -","- F1.02 Nb2 O4.98 Tl -","- F8.16 Nb16 O39.84 Tl8 -","8","0.0416667","","Fourquet, J L; Jacoboni, C; de Pape, R","Localisation des ions mobiles Tl(I) dans le conducteur ionique Tl Nb~2~ O~5~ F de type pyrochlore","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1570","1573","10.1107/S0567740879007159","","","","","","0.069","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1000166","5.043","0.002","5.043","0.002","6.164","0.006","90","","90","","90","","156.8","","","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","","Potassium tetrafluoroaluminate","","- Al F4 K -","- Al F4 K -","- Al2 F8 K2 -","2","0.125","","Mouet, J; Pannetier, J; Fourquet, J L","The Room-Temperature Structure of Potassium Tetrafluoroaluminate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","32","34","10.1107/S0567740881002136","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000181","9.353","0.005","9.353","0.005","7.241","0.006","90","","90","","90","","633.4","","","","","","","","","","","","","5","I 4 c m","I 4 -2c","108","","Mercury(I) pentafluoroaluminate dihydrate","","- Al F5 H4 Hg2 O2 -","- Al F5 H4 Hg2 O2 -","- Al4 F20 H16 Hg8 O8 -","4","0.25","","Fourquet, J L; Plet, F; de Pape, R","The Structure of Dimercury(I) Aluminium(III) Fluoride Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","2136","2138","10.1107/S0567740881008236","","","","","","0.0365","","","","","","","","","","","","","","","has coordinates","279153","2022-11-09","14:45:27",""
"1000428","9.888","0.0001","9.888","0.0001","3.217","0.0001","90","","90","","120","","272.4","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Barium calcium indium oxide (0.86/2/6/12)","","- Ba0.86 Ca2 In6 O12 -","- Ba0.86 Ca2 In6 O12 -","- Ba0.86 Ca2 In6 O12 -","1","0.0833333","","Baldinozzi, G; Goutenoire, F; Hervieu, M; Suard, E; Grebille, D","Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12","Acta Crystallographica B (39,1983-)","1996","52","","780","789","","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1000429","9.888","0.0001","9.888","0.0001","3.217","0.0001","90","","90","","120","","272.4","","","","","","","","","","","","","4","P 3","P 3","143","","Barium calcium indium oxide (0.83/2.10/6/12)","","- Ba0.83 Ca2.1 In6 O12 -","- Ba0.83 Ca2.1 In6 O12 -","- Ba0.83 Ca2.1 In6 O12 -","1","0.333333","","Baldinozzi, G; Goutenoire, F; Hervieu, M; Suard, E; Grebille, D","Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12","Acta Crystallographica B (39,1983-)","1996","52","","780","789","","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1000492","7.31","0.003","7.31","0.003","7.31","0.003","57.45","0.01","57.45","0.01","57.45","0.01","260","","","","","","","","","","","","","4","R -3 m :R","-P 3* 2","166","","Dicaesium sodium phyllo-tetrafluoroaluminate","","- Al3 Cs2 F12 Na -","- Al3 Cs2 F12 Na -","- Al3 Cs2 F12 Na -","1","0.0833333","","Courbion, G; Jacoboni, C; de Pape, R","Structure cristalline de Cs2 Na Al3 F12","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3190","3193","10.1107/S0567740876009928","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1001001","12.08","0.07","12.08","0.07","9.86","0.05","90","","90","","120","","1246.1","","","","","","","","","","","","","3","P -3 c 1","-P 3 2""c","165","","Dirubidium germanium tecto-octaoxotetragermanate","","- Ge4 O9 Rb2 -","- Ge4 O9 Rb2 -","- Ge24 O54 Rb12 -","6","0.5","","Goreaud, M; Raveau, B","Structure cristalline de Rb~2~ Ge~4~ O~9~ et Rb~2~ Ti Ge~3~ O~9~ de type tetragermanate et etude structurale comparee de germanates en anneaux","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1536","1540","10.1107/S0567740876005724","","","","","","0.076","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001002","12.19","0.05","12.19","0.05","10.14","0.08","90","","90","","120","","1304.9","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","Dirubidium titanium cyclo-trigermanate","","- Ge3 O9 Rb2 Ti -","- Ge3 O9 Rb2 Ti -","- Ge18 O54 Rb12 Ti6 -","6","0.5","","Goreaud, M; Raveau, B","Structure cristalline de Rb~2~ Ge~4~ O~9~ et Rb~2~ Ti Ge~3~ O~9~ de type tetragermanate et etude structurale comparee de germanates en anneaux","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1536","1540","10.1107/S0567740876005724","","","","","","0.081","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001003","13.226","0.002","13.226","0.002","32.37","0.02","90","","90","","120","","4903.8","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Calcium nitrate hydrate (1/2/1.2)","","- Ca H2.47 N2 O7.235 -","- Ca H2.88235 N2 O7.23294 -","- Ca34 H98 N68 O245.92 -","34","2.83333","","Leclaire, A","Structure cristalline d un nouvel hydrate du nitrate de calcium Ca (N O~3~)~2~ (H~2~ O)~1.235~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1950","1953","10.1107/S0567740876006845","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001004","19.64","0.002","9.449","0.003","7.389","0.003","90","","90","","90","","1371.2","","","","","","","","","","","","","4","P n 1 1","P -2xbc","7","","RUBIDIUM NIOBIUM BORATE","","- B2 Nb O6 Rb -","- B2 Nb O6 Rb -","- B20 Nb10 O60 Rb10 -","10","5","","Baucher, A; Gasperin, M; Cervelle, B","Rb Nb B~2~ O~6~: structure de la maille multiple et proprietes optiques","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2211","2215","10.1107/S0567740876007395","","","","","","0.088","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001005","7.51","0.02","7.51","0.02","43.29","0.04","90","","90","","120","","2114.5","","","","","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","Niobium thallium oxide hydrate (33/10.5/88.5/1.5)","","- H3 Nb33 O90 Tl10.5 -","- H54.75 Nb33 O90 Tl10.74 -","- H54.75 Nb33 O90 Tl10.74 -","1","0.0277778","","Gasperin, M","Synthese d'une nouvelle famille d'oxydes doubles: A~8~^+^ B~22~^5+^ O~59~ structure du compose a thallium et niobium","Acta Crystallographica B (24,1968-38,1982)","1977","33","","398","402","10.1107/S0567740877003744","","","","","","0.07","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1001006","8.775","0.005","8.775","0.005","3.897","0.001","90","","90","","120","","259.9","","","","","","","","","","","","","4","P 3 1 m","P 3 -2","157","","Diboron tripotassium tritantalum oxide","","- B2 K3 O12 Ta3 -","","","1","0.166667","","Choisnet, J; Groult, D; Raveau, B; Gasperin, M","Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~ O~12~ et K~3~ Ta~3~ B~2~ O~12~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1841","1845","10.1107/S056774087700716X","","","","","","","","","","","","","","","","","","","","","","130149","2020-10-21","18:00:00",""
"1001007","8.753","0.005","8.753","0.005","3.966","0.001","90","","90","","120","","263.1","","","","","","","","","","","","","4","P 3 1 m","P 3 -2","157","","Tripotassium boro-niobate *","","- B2 K3 Nb3 O12 -","- B2 K3 Nb3 O12 -","- B2 K3 Nb3 O12 -","1","0.166667","","Choisnet, J; Groult, D; Raveau, B; Gasperin, M","Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~ O~12~ et K~3~ Ta~3~ B~2~ O~12~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1841","1845","10.1107/S056774087700716X","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001008","34.01","","34.01","","3.966","0.001","90","","90","","120","","3972.8","","","","","","","","","","","","","4","P 3 1 m","P 3 -2","157","","Tripotassium boro-niobate *","","- B2 K3 Nb3 O12 -","- B2 K3 Nb3 O12 -","- B32 K48 Nb48 O192 -","16","2.66667","","Choisnet, J; Groult, D; Raveau, B; Gasperin, M","Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~ O~12~ et K~3~ Ta~3~ B~2~ O~12~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1841","1845","10.1107/S056774087700716X","","","","","","0.12","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001009","35.292","0.005","17.943","0.005","7.746","0.001","90","","90","","90","","4905.1","","","","","","","","","","","","","3","B b 21 m","B -2 -2b","36","","Lead diniobium oxide","","- Nb2 O6 Pb -","- Nb2 O6 Pb -","- Nb80 O240 Pb40 -","40","5","","Labbe, P; Frey, M; Raveau, B; Monier, J C","Structure cristalline de la phase ferroelectrique du niobate de plomb Pb Nb~2~ O~6~ . Deplacements des atomes metalliques et interpretation de la surstructure","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2201","2212","10.1107/S0567740877008012","","","","","","0.062","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001010","7.551","0.004","13.005","0.006","7.734","0.004","90","","90","","90","","759.5","","","","","","","","","","","","","3","C 2 2 21","C 2c 2","20","","NIOBIUM THALLIUM OXIDE (3.1/1/8.2)","","- Nb3.09 O8.22 Tl -","- Nb3.09 O8.222 Tl -","- Nb12.36 O32.888 Tl4 -","4","0.5","","Gasperin, M","Un niobate de thallium de type 'bronze hexagonal' excedentaire en cations","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2306","2308","10.1107/S0567740877008309","","","","","","0.069","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001011","8.164","0.005","8.164","0.005","4.016","0.005","90","","90","","120","","231.8","","","","","","","","","","","","","4","P 3 2 1","P 3 2""","150","","CALCIUM BROMIDE HEXAHYDRATE","","- Br2 Ca H12 O6 -","- Br2 Ca H12 O6 -","- Br2 Ca H12 O6 -","1","0.166667","","Leclaire, A; Borel, M M","Le dichlorure et le dibromure de calcium hexahydrates","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2938","2940","10.1107/S0567740877009881","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001019","9.052","0.004","6.676","0.005","19.797","0.006","90","","90","","90","","1196.4","","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Calcium chloride nitrate dihydrate","","- Ca Cl H4 N O5 -","- Ca Cl H4 N O5 -","- Ca8 Cl8 H32 N8 O40 -","8","1","","Leclaire, A; Borel, M M","Identification et structure du chlorure nitrate de calcium dihydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","902","904","10.1107/S056774087800429X","","","","","","0.027","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001020","7.3875","0.0011","7.3875","0.0011","7.5589","0.0012","90","","90","","120","","357.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Rubidium tungsten oxide (.3/1/3)","","- O3 Rb0.28 W -","- O3 Rb0.283333 W -","- O18 Rb1.7 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ WO~3~ de type bronze hexagonal. I. Analyse structurale des bronzes de composition M~0.30~ W O~3~ . Stereochimie des elements M=Rb, Tl et In","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1433","1438","10.1107/S0567740878005841","","","","","","0.047","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001021","7.381","0.0018","7.381","0.0018","7.5091","0.0011","90","","90","","120","","354.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Thallium tungsten oxide (0.3/1/3)","","- O3 Tl0.3 W -","- O3 Tl0.3 W -","- O18 Tl1.8 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ WO~3~ de type bronze hexagonal. I. Analyse structurale des bronzes de composition M~0.30~ W O~3~ . Stereochimie des elements M=Rb, Tl et In","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1433","1438","10.1107/S0567740878005841","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001022","7.8","0.003","13.011","0.004","5.546","0.002","90","","90","","98.6","0.02","556.5","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","DILANTHANUM DITITANIUM OXIDE","","- La2 O7 Ti2 -","- La2 O7 Ti2 -","- La8 O28 Ti8 -","4","2","","Gasperin, M","Dititanate de lanthane","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2129","2130","10.1107/S0567740875007005","","","","","","0.075","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001024","7.82","0.02","9.46","0.02","7.4","0.02","90","","90","","90","","547.4","","","","","","","","","","","","","4","P n 21 a","P -2ac -2n","33","","Thallium niobium borate *","","- B2 Nb O6 Tl -","- B2 Nb O6 Tl -","- B8 Nb4 O24 Tl4 -","4","1","","Gasperin, M","Synthese et structure d'un oxyde multiple d'un type nouveau: Tl Nb B~2~ O~6~","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1181","1183","10.1107/S0567740874004523","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001025","7.89","0.02","7.89","0.02","26.52","0.02","90","","90","","120","","1429.7","","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","166","","Sodium tetrachlorocadmate trihydrate","","- Cd Cl4 H6 Na2 O3 -","- Cd0.9995 Cl4 H0.5 Na1.999 O3 -","- Cd5.997 Cl24 H3 Na11.994 O18 -","6","0.166667","","Boistelle, R; Pepe, G; Simon, B; Leclaire, A","Structure cristalline du sel mixte Cd Cl~2~ (Na Cl)~2~ (H~2~ O)~3~","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2200","2203","10.1107/S056774087400673X","","","","","","0.148","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001032","17.65","0.02","17.92","0.02","3.87","0.005","90","","90","","90","","1224","","","","","","","","","","","","","3","C m 2 m","C -2 -2","38","","Lead diniobium oxide","","- Nb2 O6 Pb -","- Nb2 O6 Pb -","- Nb20 O60 Pb10 -","10","1.25","","Labbe, P; Frey, M; Allais, G","Nouvelles donnes structurales sur la variete ferroelectrique du metaniobate de plomb Pb Nb~2~ O~6~","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2204","2210","10.1107/S0567740873006345","","","","","","0.111","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001037","27.5","0.02","27.5","0.02","3.94","0.01","90","","90","","90","","2979.6","","","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","","Thallium niobium oxide (1/7/18.3)","","- Nb7 O18.25 Tl0.96 -","- Nb7 O18.25 Tl0.96 -","- Nb56 O146 Tl7.68 -","8","0.5","","Bhide, V; Gasperin, M","A new GTB-type thallium niobate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1318","1321","10.1107/S056774087900635X","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001038","6.112","0.002","6.112","0.002","7.24","0.002","90","","90","","120","","234.2","","","","","","","","","","","","","3","P 3","P 3","143","","Disodium uranium fluoride - $-delta","","- F6 Na2 U -","- F6 Na2 U -","- F12 Na4 U2 -","2","0.666667","","Cousson, A; Tabuteau, A; Pages, M; Gasperin, M","Disodium uranium(IV) fluoride","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1198","1200","10.1107/S0567740879005872","","","","","","0.098","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001039","7.3762","0.001","7.3762","0.001","7.4983","0.0017","90","","90","","120","","353.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.17 O3 W -","- In0.170667 O3 W -","- In1.024 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001040","7.3824","0.0011","7.3824","0.0011","7.5082","0.001","90","","90","","120","","354.4","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.15 O3 W -","- In0.146667 O3 W -","- In0.88 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001041","7.3888","0.0011","7.3888","0.0011","7.5007","0.0006","90","","90","","120","","354.6","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.18 O3 W -","- In0.199333 O3 W -","- In1.196 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001042","7.3883","0.0012","7.3883","0.0012","7.5065","0.0011","90","","90","","120","","354.9","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.21 O3 W -","- In0.216 O3 W -","- In1.296 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.021","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001043","7.3837","0.0011","7.3837","0.0011","7.5012","0.0007","90","","90","","120","","354.2","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.24 O3 W -","- In0.248 O3 W -","- In1.488 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001044","7.3673","0.003","7.3673","0.003","7.502","0.0012","90","","90","","120","","352.6","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.3/1/3)","","- In0.28 O3 W -","- In0.281333 O3 W -","- In1.688 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.049","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001045","7.375","0.0013","7.375","0.0013","7.5009","0.0006","90","","90","","120","","353.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.3/1/3)","","- In0.3 O3 W -","- In0.304667 O3 W -","- In1.828 O18 W6 -","6","0.25","","Labbé, P.; Goreaud, M.; Raveau, B.; Monier, J. C.","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","7","1557","1564","10.1107/S0567740879007123","","","","","","0.044","","","","","","","","","","","","","","","has coordinates","282478","2023-04-06","12:32:03",""
"1001046","7.3716","0.0011","7.3716","0.0011","7.5038","0.0007","90","","90","","120","","353.1","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.3/1/3)","","- In0.31 O3 W -","- In0.312 O3 W -","- In1.872 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de tyoe bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001047","10.116","0.002","10.116","0.002","13.255","0.002","90","","90","","120","","1174.7","","","","","","","","","","","","","4","P 3 2 1","P 3 2""","150","","Trisodium zinc hexathorium fluoride","","- F29 Na3 Th6 Zn -","- F28.98 Na3 Th6 Zn -","- F57.96 Na6 Th12 Zn2 -","2","0.333333","","Cousson, A; Tabuteau, A; Pages, M; Gasperin, M","Fluorure complexe de thorium, sodium et zinc","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2674","2676","10.1107/S056774087901013X","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001079","7.667","0.004","7.667","0.004","18.64","0.004","90","","90","","120","","948.9","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Tin tungsten oxide (10/16/46)","","- O46 Sn10 W16 -","- O46 Sn10 W16 -","- O46 Sn10 W16 -","1","0.0833333","","Goreaud, M; Labbe, P H; Raveau, B","A mixed-valence tungsten oxide of divalent tin: Sn~10~ W~16~ O~46~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","15","19","10.1107/S0567740880002348","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001109","6.9444","0.0009","12.7561","0.0019","4.2526","0.0005","90","","90","","90","","376.7","","","","","","","","","","","","","4","P b a m","-P 2 2ab","55","","Copper(I) Mercury Chloride selenide","","- Cl Cu Hg Se -","- Cl Cu Hg Se -","- Cl4 Cu4 Hg4 Se4 -","4","0.5","","Guillo, M; Mercey, B; Labbe, P H; Deschanvres, A","The Structure of Copper(I) Mercury(II) Chloride Selenide","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2520","2523","10.1107/S056774088000934X","","","","","","0.071","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001110","6.1387","0.0009","7.6669","0.0012","8.9014","0.0037","90","","111","0.03","90","","391.1","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Calcium chloride tetrahydrate - γ","","- Ca Cl2 H8 O4 -","- Ca Cl2 H8 O4 -","- Ca2 Cl4 H16 O8 -","2","0.5","","Leclaire, A.; Borel, M. M.; Monier, J. C.","La Forme γ du Dichlorure de Calcium Tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","11","2757","2759","10.1107/S0567740880009909","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","189452","2020-10-21","18:00:00",""
"1001135","12.89","0.002","12.725","0.002","12.654","0.003","90","","90","","90","","2075.6","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Cadmium phosphide iodide (4/2/3)","","- Cd4 I3 P2 -","- Cd4 I3 P2 -","- Cd32 I24 P16 -","8","1","","Rebbah, A; Yazbeck, J; Deschanvres, A","Structure de Cd~4~ P~2~ I~3~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1747","1749","10.1107/S0567740880007157","","","","","","0.057","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001158","11.9866","0.0011","15.55","0.0015","5.3197","0.0013","90","","90","","90","","991.5","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Octaphosphorus dodecatungsten 52-oxide","","- O52 P8 W12 -","- O52 P8 W12 -","- O52 P8 W12 -","1","0.125","","Domenges, B; Goreaud, M; Labbe, P; Raveau, B","P~8~ W~12~ O~52~: A Mixed-Valence Tungsten Oxide Built up from W O~6~ Octahedra and P~2~ O~7~ Groups","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1724","1728","10.1107/S0567740882007031","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001159","8.44","0.003","13.034","0.004","8.203","0.003","90","","112.49","0.02","90","","833.8","","","","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","Cyclo-heptathioamidinium","","- H N S7 -","- H1.5 N S7 -","- H6 N4 S28 -","4","1","","Gasperin, M; Freymann, R; Garcia-Fernandez, H","Les Complexes a Transfert de Charge Octasoufre - Sulfurimine. Etude Structurale du Compose Octasoufre - Cyclotetraazathiane (3:1)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1728","1731","10.1107/S0567740882007043","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001161","7.858","0.004","9.193","0.009","8.189","0.005","90","","119.95","0.08","90","","512.6","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Cadmium arsenic chloride *","","- As Cd2 Cl2 -","- As Cd2 Cl2 -","- As4 Cd8 Cl8 -","4","1","","Rebbah, A; Yazbeck, J; Leclaire, A; Deschanvres, A","Structure du Dichlorure d'Arsenic et de Dicadmium","Acta Crystallographica B (24,1968-38,1982)","1980","36","","771","773","10.1107/S0567740880004505","","","","","","0.099","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001169","24.4219","0.0021","22.3429","0.0022","7.5416","0.0013","90","","90","","90","","4115.1","","","","","","","","","","","","","5","F d d 2","F 2 -2d","43","","Cadmium hexachloroniccolate dodecahydrate","","- Cd2 Cl6 H24 Ni O12 -","- Cd2 Cl6 H24 Ni O12 -","- Cd16 Cl48 H192 Ni8 O96 -","8","0.5","","Leclaire, A; Borel, M M","Structure de l'Hexachlorure de Dicadmium et de Nickel Dodecahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","3088","3090","10.1107/S0567740880010850","","","","","","0.031","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001170","6.634","0.002","12.008","0.001","16.08","0.004","90","","108.68","0.02","90","","1213.5","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Hexaaquanickel catena-aquadecachlorotetracadmate trihydrate","","- Cd4 Cl10 H20 Ni O10 -","- Cd4 Cl10 H20 Ni O10 -","- Cd8 Cl20 H40 Ni2 O20 -","2","0.5","","Leclaire, A; Borel, M M","Structure du Decachlorure de Tetracadmium et de Nickel Monohydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","3090","3093","10.1107/S0567740880010862","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001171","10.484","0.002","28.898","0.004","7.464","0.002","90","","90","","90","","2261.3","","","","","","","","","","","","","3","P 2 n n","P -2n 2","34","","Caesium niobium oxide (2/4/11)","","- Cs2 Nb4 O11 -","- Cs2 Nb4 O11 -","- Cs16 Nb32 O88 -","8","2","","Gasperin, M","Structure du Niobate de Cesium Cs~2~ Nb~4~ O~11~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","641","643","10.1107/S0567740881003749","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001173","13.991","0.003","3.765","0.0005","8.561","0.001","90","","114.22","0.01","90","","411.3","","","","","","","","","","","","","4","P 1 2/m 1","-P 2y","10","","Rubidium diphosphorus hexatungsten oxide (.5/2/6/22)","","- O22 P2 Rb0.45 W6 -","- O22 P2 Rb0.45 W6 -","- O22 P2 Rb0.45 W6 -","1","0.25","","Giroult, J P; Goreaud, M; Labbe, P; Raveau, B","Bronzes with a Tunnel Structure Rb~x~ P~8~ W~8n~ O~24n+16~. II. The Third Term of the Series: Rb~x~ P~8~ W~24~ O~88~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1163","1166","10.1107/S0567740881005426","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001180","6.2277","0.0009","6.2277","0.0009","6.2277","0.0009","99.01","0.01","99.01","0.01","99.01","0.01","231.5","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","Hexaindium tungsten oxide","","- In6 O12 W -","- In6 O12 W -","- In6 O12 W -","1","0.166667","","Michel, D; Kahn, A","The Structure of Indium Tungstate In~6~ W O~12~: Its Relation with the Fluorite Structure","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1437","1441","10.1107/S0567740882006104","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1001183","10.4","","10.4","","10.4","","90","","90","","90","","1124.9","","","","","","","","","","","","","4","F d -3 m :1","F 4d 2 3 -1d","227","","Sodium uranium(VI) niobium oxide (.8/.5/2/6.8)","","- Na0.82 Nb2 O6.76 U0.45 -","- Na0.82 Nb2 O6.76 U0.45 -","- Na6.56 Nb16 O54.08 U3.6 -","8","0.0416667","","Chevalier, R; Gasperin, M","Mise en evidence d'une transformation ordre-desordre dans un cristal de type pyrochlore.","Acta Crystallographica B (24,1968-38,1982)","1972","28","","985","986","10.1107/S0567740872003553","","","","","","0.1","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001202","6.858","0.005","11.198","0.007","5.673","0.004","105.32","0.2","111.17","0.2","92.94","0.15","386.6","","","","","","","","","","","","","3","P -1","-P 1","2","","Lanthanum rhenium oxide (6/4/18)","","- La6 O18 Re4 -","- La6 O18 Re4 -","- La6 O18 Re4 -","1","0.5","","Besse, J P; Baud, G; Chevalier, R; Gasperin, M","Structure Cristalline d'Oxydes Doubles de Rhenium. II.L'Oxyde de Lanthane-Rhenium La~6~ Re~4~ O~18~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3532","3535","10.1107/S056774087801153X","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001208","8.903","0.003","21.16","0.02","3.799","0.002","90","","90","","90","","715.7","","","","","","","","","","","","","3","A m a m","-A 2 2a","63","","Potassium triniobium oxide","","- K Nb3 O8 -","- K Nb3 O8 -","- K4 Nb12 O32 -","4","0.25","","Gasperin, M","Structure du Triniobate(V) de Potassium K Nb~3~ O~8~, un Niobate Lamellaire","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2024","2026","10.1107/S056774088200781X","","","","","","0.055","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001209","5.285","0.002","6.569","0.001","17.351","0.003","90","","90","","90","","602.4","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Phosphorus tungsten oxide (4/8/32)","","- O32 P4 W8 -","- O32 P4 W8 -","- O32 P4 W8 -","1","0.25","","Giroult, J P; Goreaud, M; Labbe, P H; Raveau, B","P~4~ W~8~ O~32~: A mixed-valence tunnel structure built up of Re O~3~ - type slabs connected through P O~4~ tetrahedra","Acta Crystallographica B (24,1968-38,1982)","1981","37","","2139","2142","10.1107/S0567740881008248","","","","","","0.058","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001210","9.9509","0.0007","9.9509","0.0007","11.2393","0.0007","90","","90","","120","","963.8","","","","","","","","","","","","","5","P 3","P 3","143","","Cadmium dinickel chloride dodecahydrate","","- Cd Cl6 H24 Ni2 O12 -","- Cd Cl6 H24 Ni2 O12 -","- Cd2 Cl12 H48 Ni4 O24 -","2","0.666667","","Leclaire, A; Borel, M M","Structure de l'Hexachlorure de Cadmium et de Dinckel Dodecahydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","234","236","10.1107/S0567740882002441","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001224","9.312","0.001","5.755","0.001","5.105","0.001","90","","90","","90","","273.6","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","Digermanium dinitride oxide","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Jorgensen, J D; Srinivasa, S R; Labbe, J C; Roult, G","Time-of-flight neutron diffraction study of germanium nitride oxide, Ge~2~ N~2~ O","Acta Crystallographica B (24,1968-38,1982)","1979","35","","141","142","10.1107/S0567740879002752","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001225","15.723","0.004","3.764","0.003","17.118","0.004","90","","113.42","0.02","90","","929.6","","","","","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","RUBIDIUM PHOSPHORUS TUNGSTEN OXIDE (1.74/8/28/100)","","- O50 P4 Rb0.87 W14 -","- O50 P4 Rb0.88 W14 -","- O50 P4 Rb0.88 W14 -","1","0.25","","Giroult, J P; Goreaud, M; Labbe, P; Raveau, B","Bronzes with a tunnel structure Rb~x~ P~8~ W~8n~ O~(24n+16)~. III. Rb~x~ P~8~ W~28~ O~100~: A member corresponding to a non-integral n value n=~3.5~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2342","2347","10.1107/S0567740882008759","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001226","9.802","","9.802","","13.004","","90","","90","","120","","1082","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","SODIUM IRON TRINEPTUNIUM(IV) FLUORIDE","","- F15 Fe Na Np3 -","- F15 Fe Na Np3 -","- F60 Fe4 Na4 Np12 -","4","0.333333","","Cousson, A; Abazli, H; Pages, M; Gasperin, M","Structure de Na Fe Np~3~ F~15~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2668","2670","10.1107/S0567740882009546","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001237","16.194","0.003","3.7719","0.0004","17.095","0.004","90","","93.89","0.02","90","","1041.8","","","","","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","Rubidium phosphorus tungsten oxide (.8/4/16/56)","","- O56 P4 Rb0.8 W16 -","- O56 P4 Rb0.8 W16 -","- O56 P4 Rb0.8 W16 -","1","0.25","","Giroult, J P; Goreaud, M; Labbe, P; Raveau, B","Rb~x~ P~8~ W~32~ O~112~: A Tunnel Structure Built up from Re O~3~-Type Blocks and P~2~ O~7~ Groups","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2570","2575","10.1107/S0567740880009466","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001389","7.23","0.005","12.608","0.009","9.199","0.007","90","","90","","90","","838.5","","","","","","","","","","","","","3","P 21 c n","P -2n 2a","33","","Rubidium tetrachlorozincate","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","1","","Hedoux, A; Grebille, D; Jaud, J; Godefroy, G","Structural study of the incommensurate and lock-in phases of Rb~2~ Zn Cl~4~","Acta Crystallographica B (39,1983-)","1989","45","","370","378","","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001390","7.253","0.005","12.646","0.009","9.221","0.007","90","","90","","90","","845.8","","","","","","","","","","","","","3","P m c n","-P 2n 2a","62","","Rubidium tetrachlorozincate","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","0.5","","Hedoux, A; Grebille, D; Jaud, J; Godefroy, G","Structural study of the incommensurate and lock-in phases of Rb~2~ Zn Cl~4~","Acta Crystallographica B (39,1983-)","1989","45","","370","378","","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001511","5.317","0.002","7.58","0.004","7.116","0.002","101.26","0.02","84.48","0.03","89.49","0.03","279.9","","","","","","","","","","","","","4","P -1","-P 1","2","","Barium nickel diphosphate","","- Ba Ni O7 P2 -","- Ba Ni O7 P2 -","- Ba2 Ni2 O14 P4 -","2","1","","Riou, D; Leligny, H; Pham, C; Labbe, P; Raveau, B","BaNiP~2~O~7~, a triclinic diphosphate with a modulated structure ofthe displacive type","Acta Crystallographica B (39,1983-)","1991","47","","608","617","","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001543","11.129","0.001","10","0.001","9.218","0.001","90","","90","","90","","1025.9","","","","","","","","","","","","","3","C 2 c b","C -2ac 2","41","","Lanthanum molybdenum oxide (1/8/14)","","- La0.988 Mo8.024 O14 -","- La0.9875 Mo8.024 O14 -","- La3.95 Mo32.096 O56 -","4","","","Leligny, H.; Labbe, P.; Ledesert, M.; Hervieu, M.; Raveau, B.; McCarroll, W. H.","The modulated structure of LaMo~8~O~14~","Acta Crystallographica B (39,1983-)","1993","49","3","444","454","10.1107/S0108768192010413","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1001624","12.993","0.001","12.993","0.001","12.993","0.001","90","","90","","90","","2193.5","","","","","","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","Cadmium iodide arsenide (4/3/2)","","- As2 Cd4 I3 -","- As2 Cd4 I3 -","- As16 Cd32 I24 -","8","0.333333","","Gallay, J; Allais, G; Deschanvres, A","Structure de Cd4 As2 I3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2274","2276","10.1107/S0567740875007388","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001625","13.144","0.005","8.102","0.002","7.082","0.003","90","","90","","90","","754.2","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Tricadmium arsenide trichloride","","- As Cd3 Cl3 -","- As Cd3 Cl3 -","- As4 Cd12 Cl12 -","4","0.5","","Rebbah, A; Yazbeck, J; Deschanvres, A","Structure de Cd3 As Cl3 et Donnees Cristallographiques de Cd3 P Cl3","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1744","1746","10.1107/S0567740880007145","","","","","","0.056","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001657","3.8271","0.0007","3.8271","0.0007","12.385","0.003","90","","90","","90","","181.4","","","","","","","","","","","","","6","P 4/m m m","-P 4 2","123","","Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","1","0.0625","","Labbe, Ph; Ledesert, M; Maignan, A; Martin, C; Leligny, H; Raveau, B","Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1- x Cu2 O7-d","Acta Crystallographica B (39,1983-)","1995","51","","18","22","","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001658","3.8356","0.0007","3.8356","0.0007","12.39","0.003","90","","90","","90","","182.3","","","","","","","","","","","","","6","P 4/m m m","-P 4 2","123","","Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","1","0.0625","","Labbe, Ph; Ledesert, M; Maignan, A; Martin, C; Leligny, H; Raveau, B","Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1- x Cu2 O7-d","Acta Crystallographica B (39,1983-)","1995","51","","18","22","","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001659","3.8234","0.0009","3.8234","0.0009","12.384","0.004","90","","90","","90","","181","","","","","","","","","","","","","6","P 4/m m m","-P 4 2","123","","Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","1","0.0625","","Labbe, Ph; Ledesert, M; Maignan, A; Martin, C; Leligny, H; Raveau, B","Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1- x Cu2 O7-d","Acta Crystallographica B (39,1983-)","1995","51","","18","22","","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001660","8.0058","0.0004","8.0058","0.0004","8.0058","0.0004","90","","90","","90","","513.1","","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","Dilead magnesium tungstate - I","","- Mg O6 Pb2 W -","- Mg O6 Pb1.9992 W -","- Mg4 O24 Pb7.9968 W4 -","4","0.0208333","","Baldinozzi, G.; Sciau, Ph.; Pinot, M.; Grebille, D.","Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6","Acta Crystallographica B (39,1983-)","1995","51","5","668","673","10.1107/S0108768194014047","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"1001661","7.944","0.0004","5.6866","0.0003","11.4059","0.0004","90","","90","","90","","515.3","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Dilead magnesium tungstate - II","","- Mg O6 Pb2 W -","- Mg O6 Pb2 W -","- Mg4 O24 Pb8 W4 -","4","0.5","","Baldinozzi, G; Sciau, Ph; Pinot, M; Grebille, D","Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6","Acta Crystallographica B (39,1983-)","1995","51","","668","673","","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001662","7.9041","0.0003","5.7035","0.0002","11.4442","0.0004","90","","90","","90","","515.9","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Dilead magnesium tungstate - II","","- Mg O6 Pb2 W -","- Mg O6 Pb2 W -","- Mg4 O24 Pb8 W4 -","4","0.5","","Baldinozzi, G; Sciau, Ph; Pinot, M; Grebille, D","Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6","Acta Crystallographica B (39,1983-)","1995","51","","668","673","","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001691","5.3791","0.0006","5.3811","0.0009","24.58899","0.003","90","","89.93","0.01","90","","711.7","","","","","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","","Bismuth strontium copper oxide (1.9/1.8/1/5.5)","","- Bi1.916 Cu O5.482 Sr1.84 -","- Bi1.9158 Cu O5.482 Sr1.84 -","- Bi7.6632 Cu4 O21.928 Sr7.36 -","4","0.5","","Leligny, H; Durcok, S; Labbe, P; Ledesert, M; Raveau, B","X-ray investigation of the incommensurate modulated structure of Bi2.08 Sr1.84 Cu O6-d","Acta Crystallographica B (39,1983-)","1992","48","","407","418","","","","","","","0.061","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001741","6.2786","0.0007","9.1551","0.0005","14.8999","0.0012","90","","106.22","0.01","90","","822.4","","","","","","","","","","","","synthetic","4","P 1 21/c 1","-P 2ybc","14","","Calcium nitrate tetrahydrate - $-alpha","Nitrocalcite","- Ca H8 N2 O10 -","- Ca H8 N2 O10 -","- Ca4 H32 N8 O40 -","4","1","","Leclaire, A.; Monier, J. C.","Liaisons hydrogene dans les cristaux de Ca(NO3)2*4H2Oalpha Locality: synthetic","Acta Crystallographica, Section B","1977","33","","1861","1866","10.1107/S0567740877007213","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001768","3.589","0.008","3.589","0.008","4.911","0.014","90","","90","","120","","54.8","","","","","","","","","","","","synthetic by slow diffusion","3","P -3 m 1","-P 3 2""","164","","Calcium hydroxide","Portlandite","- Ca H2 O2 -","- Ca H2 O2 -","- Ca H2 O2 -","1","0.0833333","","Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C","Hydrogen thermal motion in calcium hydroxide: Ca (O H)2","Acta Crystallographica B (39,1983-)","1993","49","","812","817","","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001769","3.589","0.008","3.589","0.008","4.911","0.014","90","","90","","120","","54.8","","","","","","","","","","","","synthetic by slow diffusion","3","P -3 m 1","-P 3 2""","164","","Calcium hydroxide","Portlandite","- Ca H2 O2 -","- Ca H2 O2 -","- Ca H2 O2 -","1","0.0833333","","Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C","Hydrogen thermal motion in calcium hydroxide: Ca (O H)2","Acta Crystallographica B (39,1983-)","1993","49","","812","817","","","","","","","0.019","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001770","7.876","0.002","7.876","0.002","3.954","0.001","90","","90","","120","","212.4","","","","","","","","","","","","synthetic","4","P 3 2 1","P 3 2""","150","","Calcium chloride hexahydrate","Antarcticite","- Ca Cl2 H12 O6 -","- Ca Cl2 H12 O6 -","- Ca Cl2 H12 O6 -","1","0.166667","","Leclaire, A; Borel, M M","Le dichlorure et le dibromure de calcium hexahydrates","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2938","2940","10.1107/S0567740877009881","","","","","","0.068","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001771","8.82","","12.992","","7.161","","90","","116.4","","90","","735","","","","","","","","","","","","sanidine - artificial from gel at 873 K, 1 kbar, for 7 d","4","C 1 2/m 1","-C 2y","12","Rubidium feldspar","Rubidium tecto-alumotrisilicate","","- Al O8 Rb Si3 -","- Al O8 Rb Si3 -","- Al4 O32 Rb4 Si12 -","4","0.5","","Gasperin, M","Structure cristalline de Rb Al Si3 O8","Acta Crystallographica B (24,1968-38,1982)","1971","27","","854","855","10.1107/S0567740871003078","","","","","","0.07","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001774","8.215","0.002","8.215","0.002","8.215","0.002","76.04","0.02","76.04","0.02","76.04","0.02","512.2","","","","","","","","","","","","synthetic from solution at 348 K","5","R -3 :R","-P 3*","148","","Calcium dimagnesium chloride dodecahydrate","Tachyhydrite","- Ca Cl6 H24 Mg2 O12 -","- Ca Cl6 H24 Mg2 O12 -","- Ca Cl6 H24 Mg2 O12 -","1","0.166667","","Leclaire, A; Borel, M M; Monier, J C","Structure de la tachydrite","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2734","2735","10.1107/S0567740880009806","","","","","","0.021","","","","","","","","","","","","","","","has coordinates","186542","2020-10-21","18:00:00",""
"1001784","15.435","0.002","5.865","0.001","10.1696","0.0008","90","","101.829","0.008","90","","901.1","","","","","","","","","","","","synthetic","4","C 1 2/c 1","-C 2yc","15","","Ammonium hydrogensulfate sulfate(VI)","Letovicite","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","0.5","","Leclaire, A; Ledesert, M; Monier, J C; Daoud, A; Damak, M","Structure du disulfate acide de triammonium. Une redetermination. Relations des chaines de liaisons hydrogene avec la morphologie et la conductivite eletrique","Acta Crystallographica B (39,1983-)","1985","41","","209","213","","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001787","3.589","0.008","3.589","0.008","4.911","0.014","90","","90","","120","","54.8","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","Calcium hydroxide","Portlandite","- Ca H2 O2 -","- Ca H1.998 O2 -","- Ca H1.998 O2 -","1","0.0833333","","Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C","Hydrogen thermal motion in calcium hydroxide: Ca (O H)2","Acta Crystallographica B (39,1983-)","1993","49","","812","817","","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001788","3.589","0.008","3.589","0.008","4.911","0.014","90","","90","","120","","54.8","","","","","","","","","","","","synthetic by slow diffusion","3","P -3 m 1","-P 3 2""","164","","Calcium hydroxide","Portlandite","- Ca H2 O2 -","- Ca H1.998 O2 -","- Ca H1.998 O2 -","1","0.0833333","","Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C","Hydrogen thermal motion in calcium hydroxide: Ca (O H)2","Acta Crystallographica B (39,1983-)","1993","49","","812","817","","","","","","","0.018","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001821","5.312","0.001","6.5557","0.0008","42.196","0.008","90","","90","","90","","1469.4","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Phosphorus tungsten oxide (4/24/80)","","- O80 P4 W24 -","- O80 P4 W24 -","- O80 P4 W24 -","1","0.25","","Roussel, P; Mather, G; Domenges, B; Groult, D; Labbe, P","Structural investigation of P4 W24 O80: A new monophosphate tungsten bronze","Acta Crystallographica B (39,1983-)","1998","54","","365","375","","","","","","","0.0284","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001835","5.893","0.003","7.469","0.002","12.07","0.002","90","","90","","90","","531.3","","","","","","","","","","","","Synthetic","4","P b c n","-P 2n 2ab","60","","Calcium chloride dihydrate","Sinjarite","- Ca Cl2 H4 O2 -","- Ca Cl2 H4 O2 -","- Ca4 Cl8 H16 O8 -","4","0.5","","Leclaire, A.; Borel, M. M.","Le dichlorure de calcium dihydrate","Acta Crystallographica, Section B","1977","33","","1608","1610","10.1107/S0567740877006645","","","","","","0.083","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1001836","7.375","0.0013","7.375","0.0013","7.5009","0.0006","90","","90","","120","","353.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.3/1/3)","","- In0.3 O3 W -","- In0.3 O3 W -","- In1.8 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures Mx W O3 de type bronze hexagonal. I. Analyse structurale des bronzes de composition M0.3 W O3 . Stereochimie des elements M=Rb, Tl et In","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1433","1438","10.1107/S0567740878005841","","","","","","0.044","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001837","8.436","0.001","9.594","0.002","7.952","0.002","90","","100.65","0.02","90","","632.5","","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","","Cadmium arsenide iodide (2/3/1)","","- As3 Cd2 I -","- As3 Cd2 I -","- As12 Cd8 I4 -","4","1","","Rebbah, A; Leclaire, A; Yazbeck, J; Deschanvres, A","Structure de l'iodure de cadmium et d'arsenic Cd2 As3 I","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2197","2199","10.1107/S0567740879008773","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001852","8.2905","0.001","8.2905","0.001","17.439","0.0023","90","","90","","120","","1038","","","","","","","","","","","","","5","P -3 1 c","-P 3 2c","163","","Rubidium molybdophosphatosilicate *","","- Mo3 O25 P5.8 Rb Si2 -","- Mo3 O25 P5.82 Rb Si2 -","- Mo6 O50 P11.64 Rb2 Si4 -","2","0.166667","","Leclaire, A; Monier, J C; Raveau, B","A molybdosilicophosphate with an intersecting - tunnel structure, which exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)","Acta Crystallographica B (39,1983-)","1984","40","","180","185","","","","","","","0.031","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001853","8.2832","0.0005","8.2832","0.0005","17.4343","0.001","90","","90","","120","","1035.9","","","","","","","","","","","","","5","P -3 1 c","-P 3 2c","163","","Thallium molybdosilicophosphate *","","- Mo3 O25 P5.8 Si2 Tl -","- Mo3 O25 P5.82 Si2 Tl -","- Mo6 O50 P11.64 Si4 Tl2 -","2","0.166667","","Leclaire, A; Monier, J R; Raveau, B","A molybdosilicophosphate with an intersecting - tunnel structure, which exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)","Acta Crystallographica B (39,1983-)","1984","40","","180","185","","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004019","9.57","0.01","6.99","0.01","12.2","0.01","90","","90","","90","","816.1","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","AMMONIUM TETRATHIOMOLYBDATE","","- H8 Mo N2 S4 -","- H8 Mo N2 S4 -","- H32 Mo4 N8 S16 -","4","0.5","","Belougne, P; Chezeau, N; Lapasset, J","Nouvel affinement de la structure cristalline du thiomolybdate d'ammonium","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3087","3088","10.1107/S056774087600959X","","","","","","0.067","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004035","10.023","","10.023","","25.471","","90","","90","","120","","2216","","","","","","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","Barium dihydroxotrioxoruthenate(VI)","","- Ba H2 O5 Ru -","- Ba H2 O5 Ru -","- Ba18 H36 O90 Ru18 -","18","0.5","","Nowogrocki, G.; Abraham, F.; Trehoux, J.; Thomas, D.","Configuration de l'ion ruthenate: structure cristalline du dihydroxotrioxoruthenate(VI) de baryum, Ba (Ru O~3~ (O H)~2~)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2413","2419","10.1107/S0567740876007875","","","","","","0.023","","","","","","","","","","","","","","","has coordinates","191024","2020-10-21","18:00:00",""
"1004038","10.481","0.009","7.183","0.005","9.273","0.005","93.1","0.03","90","","90","","697.1","","","","","","","","","","","","","3","P 21 1 1","P 2xa","4","","Potassium tetrachloroaluminate","","- Al Cl4 K -","- Al Cl4 K -","- Al4 Cl16 K4 -","4","2","","Mairesse, G; Barbier, P; Wignacourt, J P","Potassium tetrachloroaluminate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1328","1330","10.1107/S0567740878005464","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004039","10.513","0.009","10.838","0.007","10.965","0.011","99.21","0.03","135.48","0.03","97.15","0.03","811.7","","","","","","","","","","","","","5","P 1","P 1","1","","Potassium tetrakis(chlorosulfato)borate","","- B Cl4 K O12 S4 -","- B Cl4 K O12 S4 -","- B2 Cl8 K2 O24 S8 -","2","2","","Mairesse, G; Drache, M","The crystal structure of potassium tetrachlorosulfatoborate, K (B (S O~3~ Cl)~4~)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1771","1776","10.1107/S0567740878006676","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004041","8.126","0.004","7.978","0.003","6.762","0.004","103.36","0.03","90.98","0.03","97.86","0.03","422","","","","","","","","","","","","","5","P -1","-P 1","2","","Tripotassium imidobis(sulfonate) hydrate","","- H2 K3 N O7 S2 -","- H2 K3 N O7 S2 -","- H4 K6 N2 O14 S4 -","2","1","","Barbier, P; Parent, Y; Mairesse, G","Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and refinement of the crystal structure of K~2~ N H (S O~3~)~2~ (II)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1308","1312","10.1107/S0567740879006324","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004042","12.456","0.005","7.483","0.004","7.185","0.004","90","","91.24","0.02","90","","669.5","","","","","","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","Dipotassium imidobis(sulfonate)","","- H K2 N O6 S2 -","- H K2 N O6 S2 -","- H2 K4 N2 O12 S4 -","2","0.5","","Barbier, P; Parent, Y; Mairesse, G","Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and fefinement of the crystal structure of K~2~ N H (S O~3~)~2~ (II)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1308","1312","10.1107/S0567740879006324","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004043","9.886","0.003","6.617","0.002","10.322","0.003","90","","90","","90","","675.2","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Sodium tetrachloroaluminate","","- Al Cl4 Na -","- Al Cl4 Na -","- Al4 Cl16 Na4 -","4","1","","Mairesse, G; Barbier, P; Wignacourt, J P","Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al Cl~4~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1573","1580","10.1107/S0567740879007160","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004044","11.641","0.008","7.116","0.005","9.373","0.007","90","","90","","90","","776.4","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Caesium tetrachloroaluminate","","- Al Cl4 Cs -","- Al Cl4 Cs -","- Al4 Cl16 Cs4 -","4","0.5","","Mairesse, G; Barbier, P; Wignacourt, J P","Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al Cl~4~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1573","1580","10.1107/S0567740879007160","","","","","","0.047","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004045","9.997","0.003","5.477","0.002","18.443","0.01","90","","90","","90","","1009.8","","","","","","","","","","","","","4","P n a m","-P 2c 2n","62","","Indium hydrogenbis(sulfate) tetrahydrate","","- H9 In O12 S2 -","- H8.5 In O12 S2 -","- H34 In4 O48 S8 -","4","0.5","","Tudo, J; Jolibois, B; Laplace, G; Nowogrocki, G","Structure cristalline du sulfate acide d'indium(III) hydrate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1580","1583","10.1107/S0567740879007172","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004048","6.852","0.015","11.984","0.008","6.996","0.006","90","","113.38","0.05","90","","527.3","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Potassium Diaquatetrabromoindate","","- Br4 H4 In K O2 -","- Br4 H4 In K O2 -","- Br8 H8 In2 K2 O4 -","2","0.5","","Wignacourt, J P; Mairesse, G; Barbier, P","Potassium Diaquatetrabromoindate(III)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","669","671","10.1107/S0567740880004062","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1004053","8.963","0.007","15.644","0.015","9.131","0.006","90","","108.28","0.05","90","","1215.7","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Triammonium indium sulfate","","- H12 In N3 O12 S3 -","- H12 In N3 O12 S3 -","- H48 In4 N12 O48 S12 -","4","1","","Jolibois, B; Laplace, G; Abraham, F; Nowogrocki, G","The Low-Temperature Forms of some M(I)~3~ M(III) (X O~4~)~3~ Compounds: Structure of Triammonium indium(III) Trisulfate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2517","2519","10.1107/S0567740880009338","","","","","","0.015","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004054","8.832","0.005","8.388","0.004","20.765","0.008","90","","91.89","0.05","90","","1537.5","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Lithium tetrakis(chlorosulfato)borate","","- B Cl4 Li O12 S4 -","- B Cl4 Li O12 S4 -","- B4 Cl16 Li4 O48 S16 -","4","1","","Mairesse, G; Drache, M","Lithium Tetrakis(chlorosulfato)borate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2767","2768","10.1107/S0567740880009958","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1006111","8.611","0.0003","4.9933","0.0002","16.1507","0.0007","90","","110.206","0.003","90","","651.7","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Titanium bis(hydrogenphosphate(V)) hydrate - α","","- H4 O9 P2 Ti -","- H8 O9 P2 Ti -","- H32 O36 P8 Ti4 -","4","1","","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.(H~2~O) and α-Hf(HPO~4~)~2~.(H~2~O); H-atom positions","Acta Crystallographica, Section B: Structural Science","1996","52","5","896","898","10.1107/s0108768196006702","","","","","","0.01","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1006112","8.9955","0.0005","5.2439","0.0003","16.224","0.001","90","","111.234","0.004","90","","713.4","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Hafnium bis(hydrogenphosphate(V)) hydrate - α","","- H4 Hf O9 P2 -","- H8 Hf O9 P2 -","- H32 Hf4 O36 P8 -","4","1","","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.(H~2~O) and α-Hf(HPO~4~)~2~.(H~2~O); H-atom positions","Acta Crystallographica, Section B: Structural Science","1996","52","5","896","898","10.1107/s0108768196006702","","","","","","0.009","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1007000","16.05","0.01","12.33","0.01","10.87","0.01","90","0","90","0","90","0","2151.1","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","STRONTIUM CYCLO-TRIPHOSPHATE HEPTAHYDRATE","","- H14 O25 P6 Sr3 -","- H14 O25 P6 Sr3 -","- H56 O100 P24 Sr12 -","4","0.5","","Tordjman, I; Durif, A; Guitel, J C","Structure cristalline du trimetaphosphate de strontium heptahydrate Sr~3~ (P~3~ O~9~)~2~ (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","205","208","10.1107/S0567740876002604","","","","","","0.066","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007001","4.286","","8.618","","15.945","","90","","95.68","","90","","586.1","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Molybdenum ditellurium oxide","","- Mo O7 Te2 -","- Mo O7 Te2 -","- Mo4 O28 Te8 -","4","1","","Arnaud, Y; Averbuch-Pouchot, M T; Durif, A; Guidot, J","Structure cristalline de l'ox de mixte de molybdene-tellure: Mo Te~2~ O~7~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1417","1420","10.1107/S0567740876005475","","","","","","0.037","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007002","11.074","0.008","11.965","0.009","7.35","0.006","90","","102.18","0.03","90","","952","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","POTASSIUM CYCLO-TRIPHOSPHATE","","- K3 O9 P3 -","- K3 O9 P3 -","- K12 O36 P12 -","4","1","","Bagieu-Beucher, M; Tordjman, I; Durif, A; Guitel, J C","Structure cristalline du trimetaphosphate de potassium K~3~ P~3~ O~9~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1427","1430","10.1107/S0567740876005505","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007003","12.285","0.003","12.285","0.003","5.494","0.001","90","","90","","120","","718.1","","","","","","","","","","","","","4","P -3","-P 3","147","","CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE","","- Cd3 H28 O32 P6 -","- Cd3 H53.332 O30.333 P6 -","- Cd3 H53.332 O30.333 P6 -","1","0.166667","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Etude a basse temperature du trimetaphosphate de cadmium tetradeca- hydrate Cd~3~ (P~3~ O~9~)~2~ (H~2~ O)~14~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1533","1535","10.1107/S0567740876005712","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007004","12.197","0.002","12.197","0.002","5.47","0.001","90","","90","","120","","704.7","","","","","","","","","","","","","4","P -3","-P 3","147","","CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE","","- Cd3 H28 O32 P6 -","- Cd3 H53.332 O30.333 P6 -","- Cd3 H53.332 O30.333 P6 -","1","0.166667","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Etude a basse temperature du trimetaphosphate de cadmium tetradeca- hydrate Cd~3~ (P~3~ O~9~)~2~ (H~2~ O)~14~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1533","1535","10.1107/S0567740876005712","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007005","12.199","0.005","13.047","0.005","10.537","0.005","90","","90","","90","","1677.1","","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Dilithium ammonium catena-phosphate","","- H4 Li2 N O9 P3 -","- H4 Li2 N O9 P3 -","- H32 Li16 N8 O72 P24 -","8","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure cristalline du polyphosphate de lithium-ammonium, Li~2~ N H~4~ (P O~3~)~3~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2440","2443","10.1107/S0567740876007930","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007006","7.547","0.004","11.975","0.006","13.068","0.008","108.58","0.08","100.35","0.08","95.54","0.08","1086.2","","","","","","","","","","","","","4","P -1","-P 1","2","","BARIUM CYCLO-TRIPHOSPHATE HEXAHYDRATE","","- Ba3 H12 O24 P6 -","- Ba3 H12 O24 P6 -","- Ba6 H24 O48 P12 -","2","1","","Masse, R; Guitel, J C; Durif, A","Trimetaphosphate de baryum hexahydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1892","1894","10.1107/S0567740876006614","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007007","9.424","0.008","17.87","0.01","7.762","0.007","90","","107.72","0.01","90","","1245.2","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","CADMIUM CYCLO-TRIPHOSPHATE DECAHYDRATE","","- Cd3 H20 O28 P6 -","- Cd3 H20 O28 P6 -","- Cd6 H40 O56 P12 -","2","0.5","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Trimetaphosphate de cadmium decahydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1894","1896","10.1107/S0567740876006626","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007009","12.202","0.008","8.645","0.003","8.949","0.003","90","","117.41","0.05","90","","838","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Ammonium diberyllium triphosphate","","- Be2 H4 N O10 P3 -","- Be2 H4 N O10 P3 -","- Be8 H16 N4 O40 P12 -","4","0.5","","Averbuch-Pouchot, M T; Durif, A; Coing-Boyat, J; Guitel, J C","Phosphoberyllate d'ammonium","Acta Crystallographica B (24,1968-38,1982)","1977","33","","203","205","10.1107/S0567740877003070","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","200452","2020-10-21","18:00:00",""
"1007010","7.916","0.005","12.647","0.01","10.672","0.009","90","","110.34","0.08","90","","1001.8","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","PRASEODYMIUM AMMONIUM CYCLO-TETRAPHOSPHATE","","- H4 N O12 P4 Pr -","- H4 N O12 P4 Pr -","- H16 N4 O48 P16 Pr4 -","4","0.5","","Masse, R.; Guitel, J. C.; Durif, A.","Structure cristalline du tetrametaphosphate de praseodyme-ammonium, PrNH~4~P~4~O~12~. Donnees cristallographiques de PrNH~4~P~4~O~12~","Acta Crystallographica B (24,1968-38,1982)","1977","33","2","630","632","10.1107/S056774087700435X","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1007011","9.333","0.005","7.779","0.005","7.526","0.005","106.28","0.03","105.37","0.03","94.14","0.03","499.4","","","","","","","","","","","","","5","P -1","-P 1","2","","Barium hydrogen bis(chromato)phosphate hydrate","","- Ba Cr2 H3 O11 P -","- Ba Cr2 H3 O11 P -","- Ba2 Cr4 H6 O22 P2 -","2","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Existence d'un nouvel anion condense: Cr~2~ P O~10~ . Structures cristallines de deux phosphochromates de baryum: Ba H Cr~2~ P O~10~ . H~2~ O et Ba H Cr~2~ P O~10~ . 3 H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1431","1435","10.1107/S0567740877006232","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007012","10.189","0.005","8.207","0.005","7.749","0.005","108.8","0.03","107.14","0.03","89.04","0.03","584","","","","","","","","","","","","","5","P -1","-P 1","2","","Barium hydrogen bis(chromato)phosphate trihydrate","","- Ba Cr2 H7 O13 P -","- Ba Cr2 H7 O13 P -","- Ba2 Cr4 H14 O26 P2 -","2","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Existence d'un nouvel anion condense: Cr~2~ P O~10~ . Structures cristallines de deux phosphochromates de baryum: Ba H Cr~2~ P O~10~ . H~2~ O et Ba H Cr~2~ P O~10~ . 3 H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1431","1435","10.1107/S0567740877006232","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007013","11.643","0.008","4.918","0.004","8.705","0.005","90","","119.27","0.05","90","","434.8","","","","","","","","","","","","","5","P 1 2/a 1","-P 2ya","13","","ALUMINIUM AMMONIUM HYDROGENTRIPHOSPHATE","","- Al H5 N O10 P3 -","- Al H11 N O10 P3 -","- Al2 H22 N2 O20 P6 -","2","0.5","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure cristalline d'un tripolyphosphate acide d'aluminium-ammonium: Al (N H~4~) H P~3~ O~10~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1436","1438","10.1107/S0567740877006244","","","","","","0.066","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007014","21.35","0.03","7.163","0.003","18.35","0.02","90","","121.72","0.05","90","","2387.1","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","BARIUM SILVER CYCLO-TRIPHOSPHATE TETRAHYDRATE","","- Ag Ba H8 O13 P3 -","- Ag Ba H8 O13 P3 -","- Ag8 Ba8 H64 O104 P24 -","8","1","","Seethanen, D; Durif, A; Guitel, J C","Structure cristalline du trimetaphosphate de baryum-argent tetrahydrate. Ba Ag P~3~ O~9~ (H~2~ O)~4~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2716","2719","10.1107/S0567740877009364","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007015","7.508","0.001","12.684","0.002","9.53","0.002","90","","90","","90","","907.6","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Cadmium caesium cyclo-triphosphate","","- Cd Cs O9 P3 -","- Cd Cs O9 P3 -","- Cd4 Cs4 O36 P12 -","4","0.5","","Averbuch-Pouchot, M T; Durif, A","Structure cristalline du trimetaphosphate de cadmium caesium Cd Cs P~3~ O~9~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3114","3116","10.1107/S056774087701036X","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007016","8.496","0.003","11.249","0.008","5.858","0.003","90","","90","","90","","559.9","","","","","","","","","","","","","4","P m a n","-P 2ab 2","53","","Barium hexahydrogen cyclo-14-oxotetraarsenate","","- As4 Ba H6 O14 -","- As4 Ba H3 O14 -","- As8 Ba2 H6 O28 -","2","0.25","","Blum, D; Durif, A; Guitel, J C","Un arseniate acide de baryum Ba H~6~ As~4~ O~14~ . Un nouveau type d'anion cyclique: As~4~ O~14~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3222","3224","10.1107/S0567740877010619","","","","","","0.051","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007017","6.959","0.005","12.853","0.009","4.839","0.005","90","","106.79","0.01","90","","414.4","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Beryllium catena-phosphate - II","","- Be O6 P2 -","- Be O6 P2 -","- Be4 O24 P8 -","4","1","","Averbuch-Pouchot, M T; Durif, A; Tordjman, I","Structure cristalline du polyphosphate de beryllium: Be (P O~3~)~2~ (II)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3462","3464","10.1107/S0567740877011200","","","","","","0.034","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007018","12.444","0.004","10.978","0.002","9.624","0.003","90","","124.41","0.02","90","","1084.7","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Tetrapotassium zinc bis(cyclo-triphosphate) tetrahydrate","","- H8 K4 O22 P6 Zn -","- H8 K4 O22 P6 Zn -","- H16 K8 O44 P12 Zn2 -","2","0.25","","Seethanen, D; Durif, A; Averbuch-Pouchot, M T","Structure cristalline du trimetaphosphate mixte de zinc-potassium tetrahydrate: K~4~ Zn (P~3~ O~9~)~2~ (H~2~ O)~3~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","14","17","10.1107/S0567740878002204","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007019","11.1","0.02","10.71","0.02","7.224","0.005","90","","100.2","0.1","90","","845.2","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Nickel disodium tetrakis(dihydrogenphosphate) tetrahydrate","","- H16 Na2 Ni O20 P4 -","- H16 Na2 Ni O20 P4 -","- H32 Na4 Ni2 O40 P8 -","2","0.5","","Boudjada, A; Durif, A; Guitel, J C","Structure cristalline d'un monophosphate acide mixte de nickel-sodium tetrahydrate Na~2~ Ni H~8~ (P O~4~)~4~ (H~2~ O)~4~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","17","20","10.1107/S0567740878002216","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007022","7.34","0.01","17.77","0.02","7.18","0.01","90","","95.24","0.05","90","","932.6","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Barium potassium cyclo-triphosphate hydrate","","- Ba H2 K O10 P3 -","- Ba H2 K O10 P3 -","- Ba4 H8 K4 O40 P12 -","4","1","","Seethanen, D; Durif, A","Structure cristalline du trimetaphosphate de baryum-potassium monohydrate: Ba K P~3~ O~9~ (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1091","1093","10.1107/S0567740878004987","","","","","","0.064","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007024","8.032","0.005","7.013","0.005","7.202","0.005","109.36","0.08","104.46","0.08","96","0.08","362.7","","","","","","","","","","","","","4","P -1","-P 1","2","","Barium dihydrogenphosphate","","- Ba H4 O8 P2 -","- Ba H4 O8 P2 -","- Ba2 H8 O16 P4 -","2","1","","Durif, A; Guitel, J C","Structure de la forme triclinique du monophosphate acide de baryum","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1671","1672","10.1107/S0567740878006287","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007025","9.109","0.002","13.543","0.002","8.814","0.002","102.21","0.01","113.35","0.01","95.92","0.01","954.3","","","","","","","","","","","","","5","P -1","-P 1","2","","Zinc potassium hydrogenbis(phosphate) hydrate (2/1/1/2.5)","","- H6 K O10.5 P2 Zn2 -","- H4.5 K O10.5 P2 Zn2 -","- H18 K4 O42 P8 Zn8 -","4","2","","Tordjman, I; Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline du monophosphate de zinc-potassium: Zn~2~ K H (P O~4~)~2~ (H~2~ O)~2.5~","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1143","1148","10.1107/S0567740875004682","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007026","7.8","0.005","7.796","0.005","9.276","0.005","115.15","0.05","115.15","0.05","88.93","0.05","453.1","","","","","","","","","","","","","4","P -1","-P 1","2","","SILVER CYCLO-TRIPHOSPHATE HYDRATE","","- Ag3 H2 O10 P3 -","- Ag3 H O10 P3 -","- Ag6 H2 O20 P6 -","2","1","","Bagieu-Beucher, M; Durif, A; Guitel, J C","Structure cristalline du trimetaphosphate d'argent monohydrate, Ag~3~ P~3~ O~9~ H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2264","2267","10.1107/S0567740875007364","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007027","26.52","0.03","7.625","0.005","12.92","0.01","90","","100.93","0.05","90","","2565.2","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","DIBARIUM ZINC CYCLO-TRIPHOSPHATE DECAHYDRATE","","- Ba2 H20 O28 P6 Zn -","- Ba2 H20 O28 P6 Zn -","- Ba8 H80 O112 P24 Zn4 -","4","0.5","","Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline du trimetaphosphate de baryum-zinc decahydrate Ba~2~ Zn (P~3~ O~9~)~2~ (H~2~ O)~10~","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2680","2682","10.1107/S056774087500845X","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","186636","2020-10-21","18:00:00",""
"1007028","9.485","0.002","9.419","0.002","9.379","0.002","111.73","0.02","106.25","0.02","106.8","0.02","671","","","","","","","","","","","","","4","P -1","-P 1","2","","Dicopper dilithium cyclo-hexaphosphate","","- Cu2 Li2 O18 P6 -","- Cu2 Li2 O18 P6 -","- Cu4 Li4 O36 P12 -","2","1","","Laugt, M; Durif, A","Structure cristalline de l'hexametaphosphate de cuivrelithium, C U L P~6~ O~18~","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2118","2121","10.1107/S0567740874006571","","","","","","0.034","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007030","6.968","0.005","7.148","0.005","6.544","0.005","110.82","0.03","96.11","0.03","91.05","0.03","302.4","","","","","","","","","","","","","3","P -1","-P 1","2","","Silver dichromate","","- Ag2 Cr2 O7 -","- Ag2 Cr2 O7 -","- Ag4 Cr4 O14 -","2","1","","Durif, A; Averbuch-Pouchot, M T","Structure du dichromate d'argent: Ag~2~ Cr~2~ O~7~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3335","3337","10.1107/S0567740878010821","","","","","","0.037","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007035","4.852","0.004","9.553","0.008","3.255","0.004","90","","91.96","","90","","150.8","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Silver carbonate","","- C Ag2 O3 -","- C Ag2 O3 -","- C2 Ag4 O6 -","2","0.5","","Masse, R; Guitel, J C; Durif, A","Structure du carbonate d'argent","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1428","1429","10.1107/S0567740879006592","","","","","","0.05","","","","","","","","","","","","","","","has coordinates","278158","2022-09-26","15:28:11",""
"1007036","14.4","0.02","16.31","0.02","9.831","0.005","90","","136.29","0.05","90","","1595.5","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Tetraammonium hexahydrogenhexaarsenatotetravanadate tetrahydrate","","- As6 H30 N4 O34 V4 -","- As6 H31.5 N4 O34 V4 -","- As12 H63 N8 O68 V8 -","2","0.25","","Durif, A; Averbuch-Pouchot, M T","Structure d'un arsenato vanadate d'ammonium. (N H~4~)~4~ H~6~ (As~6~ V~4~ O~30~) (H~2~ O)~4~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1441","1444","10.1107/S0567740879006658","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007037","11.51","0.01","6.484","0.003","6.329","0.004","118.15","0.01","105.8","0.01","84.36","0.01","400.5","","","","","","","","","","","","","5","P -1","-P 1","2","","Tellurium(VI) hydroxide bis(diammonium hydrogenphosphate)","","- H24 N4 O14 P2 Te -","- H24 N4 O14 P2 Te -","- H24 N4 O14 P2 Te -","1","0.5","","Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structures de deux phosphotellurates. Te (O H)~6~ ((N H~4~)~2~ H P O~4~)~2~ Te (O H)~6~ (Na~2~ H P O~4~) (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1444","1447","10.1107/S056774087900666X","","","","","","0.037","","","","","","","","","","","","","","","has coordinates","211100","2020-10-21","18:00:00",""
"1007038","5.908","0.003","5.908","0.003","15.09","0.01","90","","90","","120","","456.1","","","","","","","","","","","","","5","P 63","P 6c","173","","Tellurium(VI) hydroxide (disodium hydrogenphosphate) hydrate","","- H9 Na2 O11 P Te -","- H14 Na2 O11 P Te -","- H28 Na4 O22 P2 Te2 -","2","0.333333","","Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structures de deux phosphotellurates. Te (O H)~6~ ((N H~4~)~2~ H P O~4~)~2~ et Te (O H)~6~ (Na~2~ H P O~4~) (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1444","1447","10.1107/S056774087900666X","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007039","11.94","0.02","13.21","0.01","16.63","0.01","102.46","0.05","97.31","0.05","88.61","0.05","2540.4","","","","","","","","","","","","","4","P -1","-P 1","2","","Hexaammonium hexahydrogendodecatungstate decahydrate","","- H50 N6 O52 W12 -","- H69 N6 O52 W12 -","- H138 N12 O104 W24 -","2","1","","Averbuch-Pouchot, M T; Tordjman, I; Durif, A; Guitel, J C","Structure d'un paratungstate d'ammonium (N H~4~)~6~ H~6~ W~12~ O~42~ (H~2~ O)~10~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1675","1677","10.1107/S0567740879007378","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007041","14.48","0.05","6.974","0.002","15.86","0.05","90","","93.25","0.03","90","","1599","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diammonium cadmium dichromate dihydrate","","- Cd Cr4 H12 N2 O16 -","- Cd Cr4 H12 N2 O16 -","- Cd4 Cr16 H48 N8 O64 -","4","0.5","","Blum, D; Durif, A; Guitel, J C","Structure du dichromate de cadmium et d'ammonium dihydrate: Cd (N H~4~)~2~ (Cr~2~ O~7~)~2~ (H~2~ O)~2~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","137","139","10.1107/S0567740880002622","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007044","11.65","0.05","10.85","0.05","8.56","0.01","101.23","0.05","99.44","0.05","105.48","0.05","995.7","","","","","","","","","","","","","4","P -1","-P 1","2","","Hexasodium decavanadate 18-hydrate","","- H36 Na6 O46 V10 -","- H36 Na6 O46 V10 -","- H36 Na6 O46 V10 -","1","0.5","","Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structure d'un Decavanadate d'Hexasodium Hydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","680","682","10.1107/S0567740880004116","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007052","6.243","0.002","6.647","0.002","13.405","0.002","73.14","0.05","103.05","0.05","116.97","0.05","471.6","","","","","","","","","","","","","5","P -1","-P 1","2","","Dipotassium tellurium(VI) sulfate hexahydroxide","","- H6 K2 O10 S Te -","- H6 K2 O10 S Te -","- H12 K4 O20 S2 Te2 -","2","1","","Zilber, R; Durif, A; Averbuch-Pouchot, M T","Structure of Potassium Sulfate Tellurate: Te (O H)~6~ K~2~ S O~4~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2743","2745","10.1107/S0567740880009843","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007053","5.69","0.05","7.42","0.04","8.6","0.06","105.17","0.01","95.13","0.05","91.85","0.08","348.4","","","","","","","","","","","","","4","P -1","-P 1","2","","Cadmium decahydrogentetrakis(arsenate)","","- As4 Cd H10 O16 -","- As4 Cd H5 O16 -","- As4 Cd H5 O16 -","1","0.5","","Boudjada, A; Durif, A; Guitel, J C","Structure d'un Orthoarsenate Acide de Cadmium: Cd H~10~ (As O~4~)~4~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","133","135","10.1107/S0567740880002609","","","","","","0.056","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007063","15.61","0.04","7.456","0.002","14.84","0.04","90","","108.01","0.05","90","","1642.6","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tellurium tripotassium hexahydroxide cyclo-triphosphate dihydrate","","- H10 K3 O17 P3 Te -","- H10 K3 O17 P3 Te -","- H40 K12 O68 P12 Te4 -","4","1","","Boudjada, N.; Averbuch-Pouchot, M. T.; Durif, A.","Structure d'un Trimetaphosphate-Tellurate de Potassium Dihydrate Te (O H)~6~ K~3~ P~3~ O~9~ (H~2~ O)~2~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","647","649","10.1107/S0567740881003774","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","189207","2020-10-21","18:00:00",""
"1007064","13.741","0.008","6.631","0.002","11.405","0.007","90","","106.75","0.05","90","","995.1","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","Tellurium diammonium hexahydroxide sulfate","","- H14 N2 O10 S Te -","- H28 N2 O10 S Te -","- H112 N8 O40 S4 Te4 -","4","1","","Zilber, R; Durif, A; Averbuch-Pouchot, M T","Structure of Ammonium Sulfate Tellurate Te (O H)~6~ (N H~4~)~2~ S O~4~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","650","652","10.1107/S0567740881003786","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007071","12.053","0.005","7.205","0.001","12.354","0.006","90","","110.85","0.05","90","","1002.6","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","Thallium sulfate hexahydroxotellurate","","- H6 O10 S Te Tl2 -","- H6 O10 S Te Tl2 -","- H24 O40 S4 Te4 Tl8 -","4","1","","Zilber, R; Durif, A; Averbuch-Pouchot, M T","Structure of Thallium Sulfate Tellurate (Te (O H)~6~) (Tl~2~ S O~4~)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1554","1556","10.1107/S0567740882006359","","","","","","0.055","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007072","8.24","0.01","11.38","0.01","5.906","0.008","90","","90","","90","","553.8","","","","","","","","","","","","","3","A c a m","-A 2 2ab","64","","Nickel vanadate","","- Ni3 O8 V2 -","- Ni3 O8 V2 -","- Ni12 O32 V8 -","4","","","Fuess, H; Bertaut, E F; Pauthenet, R; Durif, A","Structure aux Rayons X, Neutrons et Proprietes Magnetiques des Orthovanadates de Nickel et de Cobalt","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2036","2046","10.1107/S0567740870005344","","","","","","0.124","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007073","8.24","0.01","11.38","0.01","5.906","0.008","90","","90","","90","","553.8","","","","","","","","","","","","","3","A c a m","-A 2 2ab","64","","Nickel vanadate","","- Ni3 O8 V2 -","- Ni3 O8 V2 -","- Ni12 O32 V8 -","4","","","Fuess, H; Bertaut, E F; Pauthenet, R; Durif, A","Structure aux Rayons X, Neutrons et Proprietes Magnetiques des Orthovanadates de Nickel et de Cobalt","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2036","2046","10.1107/S0567740870005344","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007074","8.3","0.01","11.5","0.01","6.03","0.005","90","","90","","90","","575.6","","","","","","","","","","","","","3","A c a m","-A 2 2ab","64","","Cobalt vanadate","","- Co3 O8 V2 -","- Co3 O8 V2 -","- Co12 O32 V8 -","4","","","Fuess, H; Bertaut, E F; Pauthenet, R; Durif, A","Structure aux Rayons X, Neutrons et Proprietes Magnetiques des Orthovanadates de Nickel et de Cobalt","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2036","2046","10.1107/S0567740870005344","","","","","","0.14","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007075","8.3","0.01","11.5","0.01","6.03","0.005","90","","90","","90","","575.6","","","","","","","","","","","","","3","A c a m","-A 2 2ab","64","","Cobalt vanadate","","- Co3 O8 V2 -","- Co3 O8 V2 -","- Co12 O32 V8 -","4","","","Fuess, H; Bertaut, E F; Pauthenet, R; Durif, A","Structure aux Rayons X, Neutrons et Proprietes Magnetiques des Orthovanadates de Nickel et de Cobalt","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2036","2046","10.1107/S0567740870005344","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007082","13.81","0.01","8.166","0.008","9.675","0.008","90","","90","","90","","1091.1","","","","","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","Potassium tetrazinc phosphate","","- K O12 P3 Zn4 -","- K O12 P3 Zn4 -","- K4 O48 P12 Zn16 -","4","0.5","","Averbuch-Pouchot, M T; Durif, A","Structure du Monophosphate de Potassium-Zinc: K Zn~4~ (P O~4~)~3~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","151","152","10.1107/S0567740879002806","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007083","7.712","0.003","7.712","0.003","14.644","0.008","90","","90","","120","","754.3","","","","","","","","","","","","","5","P 31","P 31","144","","Dipotassium hydrogenbis(chromato)arsenate","","- As Cr2 H K2 O10 -","- As Cr2 H K2 O10 -","- As3 Cr6 H3 K6 O30 -","3","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure de l'Hydrogenobis(chromato)arsenate de Potassium K~2~ H Cr~2~ As O~10~ et Donnees Cristallographiques sur K~2~ H Cr~2~ P O~10~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3725","3727","10.1107/S0567740878011978","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007086","15.56","0.01","8.358","0.003","13.72","0.01","90","","113.27","0.05","90","","1639.1","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","Rubidium cyclo-triphosphate telluric acid hydrate","","- H8 O16 P3 Rb3 Te -","- H6 O16 P3 Rb3 Te -","- H24 O64 P12 Rb12 Te4 -","4","1","","Boudjada, N; Durif, A","Structure d'un trimetaphosphate-tellurate de rubidium monohydrate: Te (O H)~6~ Rb~3~ P~3~ H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1982","38","","595","597","10.1107/S0567740882003458","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007088","7.951","0.004","12.645","0.008","4.922","0.002","90","","100.92","0.05","90","","485.9","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Manganese(III) hydrogen diphosphate","","- H Mn O7 P2 -","- H Mn O7 P2 -","- H4 Mn4 O28 P8 -","4","1","","Durif, A; Averbuch-Pouchot, M T","Structure du Diphosphate Acide de Manganese(III): Mn H P~2~ O~7~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2883","2885","10.1107/S0567740882010206","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007226","7.999","0.003","7.956","0.003","6.733","0.003","115.18","0.05","80.55","0.05","96.11","0.05","382.2","","","","","","","","","","","","","5","P -1","-P 1","2","","Cadmium dipotassium dichromate dihydrate","","- Cd Cr4 H4 K2 O16 -","- Cd Cr4 H4 K2 O16 -","- Cd Cr4 H4 K2 O16 -","1","0.5","","Durif, A; Averbuch-Pouchot, M T","Structure du dichromate de cadmium-potassium dihydrate. Cd K2 (Cr2 O7)2 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1456","1457","10.1107/S0567740879006713","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007239","8.75","0.004","12.99","0.006","8.944","0.004","90","","90","","90.45","0.01","1016.6","","","","","","","","","","","","","3","P 1 1 21/b","-P 2bc","14","","Samarium pentaphosphate","","- O14 P5 Sm -","- O14 P5 Sm -","- O56 P20 Sm4 -","4","1","","Tranqui, D; Bagieu, M; Durif, A","Structure cristalline de l'ultraphosphate de Samarium Sm P5 O14","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1751","1755","10.1107/S0567740874005747","","","","","","0.05","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007243","11.67","0.01","11.67","0.01","12.12","0.01","90","","90","","120","","1429.5","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Tellurium hexahydroxide - trisodiumcyclo-triphosphate - water (1/2/6)","","- H18 Na6 O30 P6 Te -","- H15 Na6 O30 P6 Te -","- H30 Na12 O60 P12 Te2 -","2","0.166667","","Boudjada, N; Averbuch-Pouchot, M T; Durif, A","Structure du trimetaphosphate-tellurate de sodium hexahydrate Te (O H)6 (Na3 P3 O9)2 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1981","37","","645","647","10.1107/S0567740881003762","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007250","11.957","0.005","11.957","0.005","12.27","0.005","90","","90","","90","","1754.2","","","","","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","Trilead bis(cyclo-triphosphate(V)) trihydrate","","- H6 O21 P6 Pb3 -","- H6 O21 P6 Pb3 -","- H24 O84 P24 Pb12 -","4","0.5","","Brunel-Lauegt, M; Tordjman, I; Durif, A","Structure cristalline du trimetaphosphate de plomb trihydrate, Pb3 (P3 O9)2 (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3246","3249","10.1107/S0567740876010030","","","","","","0.07","","","","","","","","","","","","","","","has coordinates","186636","2020-10-21","18:00:00",""
"1007251","14.94","0.01","9.192","0.007","7.219","0.005","90","","90.79","0.01","90","","991.3","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Cadmium barium tetrakis(catena-phosphate(V))","","- Ba Cd O12 P4 -","- Ba Cd O12 P4 -","- Ba4 Cd4 O48 P16 -","4","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure cristalline du polyphophate de cadmium-baryum: Cd Ba (P O3)4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2453","2456","10.1107/S0567740875007789","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007252","10.766","0.008","10.316","0.008","8.525","0.005","111.39","0.05","115.08","0.05","70.19","0.05","779.2","","","","","","","","","","","","","4","P -1","-P 1","2","","Pentazinc bis(triphosphate(V)) 17-hydrate","","- H34 O37 P6 Zn5 -","- H34 O37 P6 Zn5 -","- H34 O37 P6 Zn5 -","1","0.5","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure cristalline du tripolyphosphate de zinc heptadecahydrate: Zn5 (P3 O10)2 (H2 O)17","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2482","2486","10.1107/S0567740875007832","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007266","6.886","0.002","9.494","0.003","6.797","0.002","110.07","0.02","104.69","0.02","86.68","0.02","403.5","","","","","","","","","","","","","4","P -1","-P 1","2","","Disodium potassium cyclo-triphosphate","","- K Na2 O9 P3 -","- K Na2 O9 P3 -","- K2 Na4 O18 P6 -","2","1","","Tordjman, I; Durif, A; Cavero-Ghersi, C","Structure cristalline du trimetaphosphate de sodiumpotassium: N A K P3 O9","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2701","2704","10.1107/S0567740874007849","","","","","","0.018","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008000","9.559","0.009","8.668","0.008","5.015","0.005","90","","90","","90","","415.5","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","MOLYBDENUM FLUORIDE","","- F6 Mo -","- F6 Mo -","- F24 Mo4 -","4","0.5","","Levy, J H; Taylor, J C; Wilson, P W","Structures of fluorides. IX. The orthorhombic form of molybdenum hexafluoride","Acta Crystallographica B (24,1968-38,1982)","1975","31","","398","401","10.1107/S0567740875002890","","","","","","0.11","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008001","10.473","0.004","10.683","0.005","8.629","0.003","101.08","0.01","109.81","0.01","98.87","0.01","865.9","","","","","","","","","","","","","5","P -1","-P 1","2","","Zinc silver hydrogen triphosphate hydrate (2/.6/.4/1/9)","","- Ag0.62 H18.38 O19 P3 Zn2 -","- Ag0.62 H27.19 O19 P3 Zn2 -","- Ag1.24 H54.38 O38 P6 Zn4 -","2","1","","Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline d'un tripolyphosphate acide mixte zinc-argent nonahydrate: Zn~2~ Ag~0.62~ H~0.38~ P~3~ O~10~ (H~2~ O)~9~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2270","2274","10.1107/S0567740876007577","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008005","10.714","0.008","10.658","0.008","8.391","0.005","114.51","0.01","103.21","0.01","74.31","0.01","831.9","","","","","","","","","","","","","4","P -1","-P 1","2","","DIZINC HYDROGENTRIPHOSPHATE HEXAHYDRATE","","- H13 O16 P3 Zn2 -","- H6.5 O16 P3 Zn2 -","- H13 O32 P6 Zn4 -","2","1","","Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline du tripolyphosphate acide de zinc hexahydrate, Zn~2~ H P~3~ O~10~ (H~2~ O)~6~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1670","1673","10.1107/S0567740876006213","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008006","12.407","0.002","7.198","0.001","5.812","0.001","90","","90","","90","","519","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","IRON TETRATHIOSILICATE","","- Fe2 S4 Si -","- Fe2 S4 Si -","- Fe8 S16 Si4 -","4","0.5","","Vincent, H; Bertaut, E","Polyhedral deformations in olivine-type compounds and the crystal structure of Fe~2~ Si S~4~ and Fe~2~ Ge S~4~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1749","1755","10.1107/S056774087600633X","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008007","12.467","0.002","7.213","0.001","5.902","0.001","90","","90","","90","","530.7","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","IRON TETRATHIOGERMANATE","","- Fe2 Ge S4 -","- Fe2 Ge S4 -","- Fe8 Ge4 S16 -","4","0.5","","Vincent, H; Bertaut, E","Polyhedral deformations in olivine-type compounds and the crystal structure of Fe~2~ Si S~4~ and Fe~2~ Ge S~4~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1749","1755","10.1107/S056774087600633X","","","","","","0.044","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008008","9.525","0.002","9.989","0.003","9.461","0.002","90","","92.01","","90","","899.6","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","DILITHIUM MERCURY CATENA-PHOSPHATE","","- Hg Li2 O12 P4 -","- Hg Li2 O12 P4 -","- Hg4 Li8 O48 P16 -","4","1","","Averbuch-Pouchot, M T; Tordjman, I; Guitel, J C","Structures cristallines des polyphosphates de cadmium-lithium et de mercure-lithium Cd Li~2~ (P O~3~)~4~ et Hg Li~2~ (P O~3~)~4~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2953","2956","10.1107/S0567740876009357","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008009","9.495","0.003","10.15","0.01","9.375","0.003","90","","90","","90","","903.5","","","","","","","","","","","","","4","P n a m","-P 2c 2n","62","","DILITHIUM CADMIUM CATENA-PHOSPHATE","","- Cd Li2 O12 P4 -","- Cd Li2 O12 P4 -","- Cd4 Li8 O48 P16 -","4","0.5","","Averbuch-Pouchot, M T; Tordjman, I; Guitel, J C","Structures cristallines des polyphosphates de cadmium-lithium et de mercure-lithium Cd Li~2~ (P O~3~)~4~ et Hg Li~2~ (P O~3~)~4~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2953","2956","10.1107/S0567740876009357","","","","","","0.07","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008010","12.506","0.005","12.506","0.005","12.506","0.005","90","","90","","90","","1955.9","","","","","","","","","","","","","4","P n -3 m :2","-P 4bc 2bc 3","224","","Aquaoxonium dodecatungstophosphate","","- H15 O46 P W12 -","- H15 O46 P W12 -","- H30 O92 P2 W24 -","2","0.0416667","","Brown, G M; Noe-Spirlet, M R; Busing, W R; Levy, H A","Dodecatungstophosphoric acid hexahydrate, (H~5~ O~2~)~3~ (P W~12~ O~40~), the true structure of Keggin's 'pentahydrate' from single crystal X-ray and neutron diffraction data","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1038","1046","10.1107/S0567740877005330","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008011","12.506","0.005","12.506","0.005","12.506","0.005","90","","90","","90","","1955.9","","","","","","","","","","","","","4","P n -3 m :2","-P 4bc 2bc 3","224","","Aquaoxonium dodecatungstophosphate","","- H15 O46 P W12 -","- H27 O46 P W12 -","- H54 O92 P2 W24 -","2","0.0416667","","Brown, G M; Noe-Spirlet, M R; Busing, W R; Levy, H A","Dodecatungstophosphoric acid hexahydrate, (H~5~ O~2~)~3~ (P W~12~ O~40~), the true structure of Keggin's 'pentahydrate' from single crystal X-ray and neutron diffraction data","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1038","1046","10.1107/S0567740877005330","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008012","10.454","0.005","10.675","0.005","8.629","0.004","101.14","0.02","109.85","0.02","99.03","0.02","862.5","","","","","","","","","","","","","5","P -1","-P 1","2","","SODIUM DIZINC TRIPHOSPHATE NONAHYDRATE","","- H18 Na O19 P3 Zn2 -","- H18 Na O19 P3 Zn2 -","- H36 Na2 O38 P6 Zn4 -","2","1","","Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline du tripolyphosphate mixte zinc-sodium nonahydrate : Zn~2~ Na P~3~ O~10~ . 9 H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1427","1431","10.1107/S0567740877006220","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008013","12.076","0.009","8.443","0.007","9.352","0.007","90","","112.1","0.01","90","","883.5","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","IRON(III) DIHYDROGENTRIPHOSPHATE HYDRATE","","- Fe H4 O11 P3 -","- Fe H4 O11 P3 -","- Fe4 H16 O44 P12 -","4","0.5","","Averbuch, M T; Guitel, J C","Un tripolyphosphate acide de fer Fe H~2~ P~3~ O~10~ . H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1613","1615","10.1107/S0567740877006669","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008014","10.038","0.002","14.431","0.002","8.1617","0.0006","90","","90.85","0.01","90","","1182.2","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Molybdenum tellurium oxide (5/1/16)","","- Mo5 O16 Te -","- Mo5 O16 Te -","- Mo20 O64 Te4 -","4","1","","Arnaud, Y; Guidot, J","Structure cristalline de l'oxyde mixte de molybdene-tellure: Mo~5~ Te O~16~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2151","2155","10.1107/S0567740877007936","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008015","4.8551","","4.8551","","4.5326","","90","","90","","120","","92.5","","","","","","","","","","","","","2","P 63 2 2","P 6c 2c","182","","MANGANESE NITRIDE (2/0.9)","","- Mn2 N0.86 -","- Mn2 N0.86 -","- Mn6 N2.58 -","3","0.25","","Eddine, M N; Bertaut, E F; Maunaye, M","Structure cristallographique de Mn~2~ N~0.86~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2696","2698","10.1107/S0567740877009261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008016","2.8831","","2.9638","","4.1342","","90","","90","","90","","35.3","","","","","","","","","","","","","3","P n m m :2","-P 2c 2bc","59","","Chromium vanadium nitride (0.9/0.1/1)","","- Cr0.9375 N V0.0625 -","- Cr0.9375 N V0.0625 -","- Cr1.875 N2 V0.125 -","2","0.25","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr~1-x~ V~x~ N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008017","2.884","","2.962","","4.1314","","90","","90","","90","","35.3","","","","","","","","","","","","","3","P n m m :2","-P 2c 2bc","59","","Chromium vanadium nitride (0.9/0.1/1)","","- Cr0.875 N V0.125 -","- Cr0.875 N V0.125 -","- Cr1.75 N2 V0.25 -","2","0.25","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr~1-x~ V~x~ N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008019","10.211","0.009","16.56","0.01","5.632","0.003","90","","103.73","0.01","90","","925.1","","","","","","","","","","","","","6","C 1 c 1","C -2yc","9","","Ammonium cadmium sodium diphosphate trihydrate","","- Cd H10 N Na O10 P2 -","- Cd H10 N Na O10 P2 -","- Cd4 H40 N4 Na4 O40 P8 -","4","1","","Averbuch-Pouchot, M T; Guitel, J C","Donnees cristallochimiques sur deux nouveaux diphosphates mixtes, Ca N H~4~ Na P~2~ O~7~ (H~2~ O)~3~ et Cd N H~4~ Na P~2~ O~7~ (H~2~ O)~3~ et structure cristalline de Cd N H~4~ Na P~2~ O~7~ (H~2~ O)~3~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3460","3462","10.1107/S0567740877011194","","","","","","0.05","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008020","9.235","0.005","7.599","0.004","7.148","0.004","96.38","0.01","103.9","0.01","102.06","0.01","469.3","","","","","","","","","","","","","5","P -1","-P 1","2","","Cadmium tetrapotassium bis(cyclo-triphosphate) dihydrate","","- Cd H4 K4 O20 P6 -","- Cd H4 K4 O20 P6 -","- Cd H4 K4 O20 P6 -","1","0.5","","Averbuch-Pouchot, M T","Donnes cristallochimiques et structure cristalline du trimetaphosphate: Cd K~4~ (P~3~ O~9~)~2~ (H~2~ O)~2~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","20","22","10.1107/S0567740878002228","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008021","14.011","0.016","4.328","0.005","10.005","0.011","90","","90","","90","","606.7","","","","","","","","","","","","","2","C c m m","-C 2c 2c","63","","URANIUM(III) IODIDE","","- I3 U -","- I3 U -","- I12 U4 -","4","0.25","","Levy, J H; Taylor, J C; Wilson, P W","The structure of uranium(III) triiodide by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1975","31","","880","882","10.1107/S0567740875003986","","","","","","0.15","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008022","6.221","0.005","6.221","0.005","6.221","0.005","90","","90","","90","","240.8","","","","","","","","","","","","","2","I 4 3 2","I 4 2 3","211","","MOLYBDENUM FLUORIDE","","- F6 Mo -","- F6 Mo -","- F12 Mo2 -","2","0.0416667","","Levy, J H; Sanger, P L; Taylor, J C; Wilson, P W","The structures of fluorides. XI. Cubic harmonic analysis of the neutron diffraction pattern of the body-centred cubic phase of Mo F~6~ at 266 K","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1065","1067","10.1107/S0567740875004505","","","","","","0.103","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008026","5.9522","0.0009","21.618","0.006","7.543","0.003","90","","103.804","0.024","90","","942.6","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sodium thiosulfate pentahydrate","","- H10 Na2 O8 S2 -","- H10 Na2 O8 S2 -","- H40 Na8 O32 S8 -","4","1","","Lisensky, G C; Levy, H A","Sodium thiosulfate pentahydrate: a redetermination by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1975","1977","10.1107/S0567740878007116","","","","","","0.087","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008027","23.03","0.01","11.882","0.004","8.732","0.004","90","","90","","90","","2389.4","","","","","","","","","","","","","5","F m 2 m","F -2 -2","42","","Nickel tetrapotassium cyclo-triphosphate heptahydrate","","- H14 K4 Ni O25 P6 -","- H14 K4 Ni O25 P6 -","- H56 K16 Ni4 O100 P24 -","4","0.25","","Seethanen, D; Tordjman, I; Averbuch-Pouchot, M T","Structure cristalline du trimetaphosphate mixte de nickelpotassium heptahydrate, Ni K~4~ (P~3~ O~9~)~2~ (H~2~ O)~7~, et donnees cristallographiques de Co K~4~ (P~3~ O~9~)~2~ (H~2~ O)~7~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","2387","2390","10.1107/S0567740878008298","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","186636","2020-10-21","18:00:00",""
"1008028","6.7215","0.0002","10.908","0.0003","7.1316","0.0002","90","","91.104","0.003","90","","522.8","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Barium chloride dihydrate","","- Ba Cl2 H4 O2 -","- Ba Cl2 H4 O2 -","- Ba4 Cl8 H16 O8 -","4","1","","Padmanabhan, V M; Busing, W R; Levy, H A","Barium chloride dihydrate by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1978","34","","2290","2292","10.1107/S056774087800792X","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008030","9.695","0.003","6.906","0.003","7.522","0.003","90","","94.75","0.05","90","","501.9","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Barium catena-phosphate - γ","","- Ba O6 P2 -","- Ba O6 P2 -","- Ba4 O24 P8 -","4","1","","Coing-Boyat, J.; Averbuch-Pouchot, M. T.; Guitel, J. C.","Structure cristalline du polyphosphate de Baryum γ: Ba(PO~3~)~2~γ","Acta Crystallographica B (24,1968-38,1982)","1978","34","9","2689","2692","10.1107/S0567740878009024","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","189453","2020-10-21","18:00:00",""
"1008032","14.02","","9.49","0.01","9.57","0.01","90","","93.12","0.01","90","","1271.4","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Diammonium hydrogentris(chromato)arsenate","","- As Cr3 H9 N2 O13 -","- As Cr3 H4.5 N2 O13 -","- As4 Cr12 H18 N8 O52 -","4","1","","Averbuch-Pouchot, M T","Structure du tris(chromato)arsenate de diammonium-hydrogene, (N H~4~)~2~ H Cr~3~ As O~13~: mise en evidence d'un nouvel anion (Cr~3~ As O~13~)^3-^","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3350","3351","10.1107/S0567740878010894","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008033","5.11","0.01","10.3","","6.15","0.01","90","","90","","90","","323.7","","","","","","","","","","","","","3","P n n m","-P 2 2n","58","","Cobalt uranium oxide (3/2/8)","","- Co3 O8 U2 -","- Co3 O8 U2 -","- Co6 O16 U4 -","2","0.25","","Bacmann, M","Structure cristalline du nouveau compose Co U~2~ O~8~","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1570","1572","10.1107/S0567740873005066","","","","","","0.122","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008037","9.432","0.008","8.907","0.006","5.22","0.005","72.67","0.01","78.33","0.01","76.09","0.01","402.3","","","","","","","","","","heating at 353 K","","","5","P -1","-P 1","2","","Potassium dizinc hydrogenbis(phosphate) - prepared by heating at 353 K","","- H K O8 P2 Zn2 -","- H0.5 K O8 P2 Zn2 -","- H K2 O16 P4 Zn4 -","2","1","","Averbuch-Pouchot, M T","Structure du monophosphate acide de potassium-zinc. K Zn~2~ H (P O~4~)~2~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1452","1454","10.1107/S0567740879006695","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008038","8.707","0.002","7.872","0.003","5.939","0.001","86.354","0.006","110.335","","112.241","0.006","352.2","","","","","","","","","","","","","4","P -1","-P 1","2","","Strontium bis(dihydrogenarsenate)","","- As2 H4 O8 Sr -","- As2 H2 O8 Sr -","- As4 H4 O16 Sr2 -","2","1","","Boudjada, A","Structure cristalline du monoarseniate diacide de strontium Sr (H~2~ As O~4~)~2~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1050","1052","10.1107/S0567740879005550","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008039","7.433","0.003","7.96","0.004","8.038","0.004","115.91","0.05","99.41","0.05","89.31","0.05","421.1","","","","","","","","","","","","","5","P -1","-P 1","2","","Barium hydrogenarsenatodichromate","","- As Ba Cr2 H O10 -","- As Ba Cr2 H2.5 O10 -","- As2 Ba2 Cr4 H5 O20 -","2","1","","Blum, D; Averbuch-Pouchot, M T; Guitel, J C","Un nouvel exemple d'anion du type (X Cr~2~ O~10~) (X=As). Structure de Ba H (As Cr~2~ O~10~)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","726","727","10.1107/S0567740879004556","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008040","7.618","0.003","17.791","0.008","7.354","0.003","90","","99.2","0.05","90","","983.9","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Dipotassium trichromate","","- Cr3 K2 O10 -","- Cr3 K2 O10 -","- Cr12 K8 O40 -","4","1","","Blum, D; Averbuch-Pouchot, M T; Guitel, J C","Structure du tripolychromate de potassium K~2~ Cr~3~ O~10~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","454","456","10.1107/S0567740879003769","","","","","","0.049","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008062","6.7283","0.0005","6.7283","","5.6263","0.0005","90","","90","","120","","220.6","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Barium vanadium(IV) sulfide","","- Ba S3 V -","- Ba S3 V -","- Ba2 S6 V2 -","2","0.0833333","","Ghedira, M; Chenavas, J; Sayetat, F; Marezio, M; Massenet, O; Mercier, J","Structural aspects of the hexagonal to orthorhombic transition in stoichiometric Ba V S~3~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1491","1496","10.1107/S0567740881006420","","","","","","0.011","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008072","5.947","0.001","3.504","0.002","6.726","0.002","90","","90","","90","","140.2","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Cobalt manganese phosphide (1/1/1)","","- Co Mn P -","- Co Mn P -","- Co4 Mn4 P4 -","4","0.5","","Fruchart, D; Bacmann, M; Chaudouet, P","Structure du Phosphure de Cobalt et de Manganese","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2759","2761","10.1107/S0567740880009910","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008081","13.807","","13.807","","9.429","","90","","90","","120","","1556.7","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","Heptasodium hexazirconium fluoride","","- F31 Na7 Zr6 -","- F31 Na7 Zr6 -","- F93 Na21 Zr18 -","3","0.166667","","Burns, J H; Ellison, R D; Levy, H A","The crystal structure of Na~7~ Zr~6~ F~31~","Acta Crystallographica B (24,1968-38,1982)","1968","24","","230","237","10.1107/S0567740868002013","","","","","","0.027","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008102","7.687","0.001","8.049","0.001","8.06","0.001","116.25","0.01","108.21","0.01","84.14","0.01","424.5","","","","","","","","","","","","","5","P -1","-P 1","2","","Ammonium zinc trihydrogenbis(phosphate) hydrate","","- H9 N O9 P2 Zn -","- H18.5 N O9 P2 Zn -","- H37 N2 O18 P4 Zn2 -","2","1","","Boudjada, A; Tranqui, D; Guitel, J C","Structure d'un Orthophosphate Acide Mixte de Zinc Ammonium Monohydrate: Zn (N H~4~) H~3~ (P O~4~)~2~ (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1176","1178","10.1107/S0567740880005511","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008103","6.7296","0.0006","10.2792","0.0007","5.1916","0.0005","100.26","0.01","113.73","0.01","71.94","0.01","312","","","","","","","","","","","","","4","P -1","-P 1","2","","Lithium yttrium molybdate","","- Li Mo2 O8 Y -","- Li Mo2 O8 Y -","- Li2 Mo4 O16 Y2 -","2","1","","le Page, Y; Strobel, P","Structure of Lithium Yttrium Bismolybdate(VI)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1919","1920","10.1107/S0567740880007467","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008168","6.19","0.002","6.19","0.002","9.015","0.006","90","","90","","120","","299.1","","","","","","","","","","","","","4","P 31 1 2","P 31 2 (0 0 4)","151","","Silver hydrogenphosphate","","- Ag2 H O4 P -","- Ag2 H O4 P -","- Ag6 H3 O12 P3 -","3","0.5","","Tordjman, I; Boudjada, A; Guitel, J C; Masse, R","Structure de l'Hydrogenophosphate D'Argent","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3723","3725","10.1107/S0567740878011966","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008183","9.716","0.003","7.704","0.003","9.209","0.003","90","","103.73","0.02","90","","669.6","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","Copper silver trihydrogenbis(arsenate)","","- Ag As2 Cu H3 O8 -","- Ag As2 Cu H3 O8 -","- Ag4 As8 Cu4 H12 O32 -","4","1","","Boudjada, A; Masse, R; Guitel, J C","Structure Cristalline d'un Orthoarseniate Acide Mixte de Cuivre(II)- Argent: Cu Ag H~3~ (As O~4~)~2~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","710","713","10.1107/S0567740882003926","","","","","","0.031","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008194","10.688","0.002","10.688","0.002","10.688","0.002","90","","90","","90","","1220.9","","","","","","","","","","","","","4","P n -3 n :2","-P 4a 2bc 3","222","","Cadmium tetrayttrium trimolybdenum oxide","","- Cd Mo3 O16 Y4 -","- Cd Mo3 O16 Y4 -","- Cd4 Mo12 O64 Y16 -","4","0.0833333","","Bourdet, J B; Chevalier, R; Fournier, J P; Kohlmuller, R; Omaly, J","A structural study of cadmium yttrium molybdate Cd Y~4~ Mo~3~ O~16~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2371","2374","10.1107/S0567740882008826","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008280","15.424","0.002","7.712","0.001","15.592","0.001","90","","90","","90","","1854.7","","","","","","","","","","","","","3","I m m m","-I 2 2","71","","Uranium tetraniobium oxide","","- Nb4 O12 U -","- Nb4 O12 U1.025 -","- Nb32 O96 U8.2 -","8","0.5","","Labeau, M.; Grey, I. E.; Coubert, J. C.; Chenevas, J.; Collomb, A.; Guitel, J. C.","The structure of the a-cation deficient Perovskite U Nb~4~ O~12~","Acta Crystallographica B (39,1983-)","1985","41","1","33","41","10.1107/S0108768185001549","","","","","","0.22","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"1008281","3.856","","3.856","0.001","7.796","0.001","90","","90","","90","","115.9","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","Uranium(IV) tetraniobium oxide","","- Nb2 O6 U0.5 -","- Nb2 O6 U0.5 -","- Nb2 O6 U0.5 -","1","0.0625","","Labeau, M; Grey, I E; Coubert, J C; Chenevas, J; Collomb, A; Guitel, J C","The structure of the a-cation deficient Perovskite U Nb~4~ O~12~","Acta Crystallographica B (24,1968-38,1982)","1985","41","","33","41","","","","","","","0.063","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008322","9.866","0.003","9.866","0.003","2.872","0.001","90","","90","","90","","279.6","","","","","","","","","","","","","3","I 4/m","-I 4","87","","Potassium manganese oxide (1.33/8/16)","","- K1.33 Mn8 O16 -","- K1.3332 Mn8 O16 -","- K1.3332 Mn8 O16 -","1","0.0625","","Vicat, J; Fanchon, E; Strobel, P; Tran Qui, D","The Structure of K~1.33~ Mn~8~ O~16~ and Cation Ordering in Hollandite- Type Structures","Acta Crystallographica B (39,1983-)","1986","42","","162","167","","","","","","","0.019","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008323","13.772","0.002","13.772","0.002","13.772","0.002","90","","90","","90","","2612.1","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Terbium rhodium tin (4.6/6/18.4)","","- Rh6 Sn18.4 Tb4.6 -","- Rh6 Sn18.4 Tb4.6 -","- Rh24 Sn73.6 Tb18.4 -","4","0.0208333","","Miraglia, S; Hodeau, J L; de Bergevin, F; Marezio, M","Structural studies by electron and X-ray diffraction of the disordered phases II: (Sn~1-x~Tb~x~)Tb~4~Rh~6~Sn~18~ and (Sn~1- x~Dy~x~)Dy~4~Os~6~Sn~18~","Acta Crystallographica B (39,1983-)","1987","43","","76","83","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008324","13.772","0.002","13.772","0.002","27.544","0.004","90","","90","","90","","5224.2","","","","","","","","","","","","","3","I 41/a c d :1","I 4bw 2aw -1bw","142","","Terbium rhodium tin (5/6/17.6)","","- Rh6 Sn17.6 Tb5 -","- Rh6 Sn17.6 Tb5 -","- Rh48 Sn140.8 Tb40 -","8","0.25","","Miraglia, S; Hodeau, J L; de Bergevin, F; Marezio, M","Structural studies by electron and X-ray diffraction of the disordered phases II: (Sn~1-x~Tb~x~)Tb~4~Rh~6~Sn~18~ and (Sn~1- x~Dy~X~)Dy~4~Os~6~Sn~18~","Acta Crystallographica B (39,1983-)","1987","43","","76","83","","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008498","9.317","0.004","9.72","0.004","6.685","0.003","90","","91.95","0.02","90","","605.1","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Tristrontium copper platinum(IV) oxide","","- Cu O6 Pt Sr3 -","- Cu O6 Pt Sr3 -","- Cu4 O24 Pt4 Sr12 -","4","0.5","","Hodeau, J L; Tu, H Y; Bordet, P; Fournier, T; Strobel, P; Marezio, M; Chandrashekhar, G V","Structure and twinning of Sr~3~CuPtO~6~","Acta Crystallographica B (39,1983-)","1992","48","","1","11","","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008736","7.2956","0.0007","7.5605","0.0007","7.2512","0.0007","90","","117.368","0.002","90","","355.2","","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","Iron iron(III) phosphate(V) - β","","- Fe2 O5 P -","- Fe2 O5 P -","- Fe8 O20 P4 -","4","0.5","","Elkaïm, E.; Berar, J. F.; Gleitzer, C.; Malaman, B.; Ijjaali, M.; Lecomte, C.","Occurrence of a monoclinic distortion in β-Fe~2~PO~5~","Acta Crystallographica, Section B: Structural Science","1996","52","3","428","431","10.1107/s0108768195014273","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1008747","15.25","0.03","19.59999","0.05","4.72","0.05","90","","91.8","0.8","90","","1410.1","","","","","","","","","","","","synthetic from solution","4","P 1 21/n 1","-P 2yn","14","","Iron(III) tris(dihydrogenarsenate) pentahydrate","Kaatialaite","- As3 Fe H16 O17 -","- As3 Fe H16 O17 -","- As12 Fe4 H64 O68 -","4","1","","Boudjada, A; Guitel, J C","Ytructure cristalline d'un orthoarseniate acide de fer(III) pentahydrate: Fe (H2 As O4)3 (H2 O)5","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1402","1405","10.1107/S0567740881006043","","","","","","0.058","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008752","5.7732","0.0006","5.7732","0.0006","10.0542","0.0011","90","","90","","120","","290.2","","","","","","","","","","","","synthetic","3","P 63 m c","P 6c -2c","186","","Diiron trimolybdenum(IV) oxide","Kamiokite","- Fe2 Mo3 O8 -","- Fe2 Mo3 O8 -","- Fe4 Mo6 O16 -","2","0.166667","","le Page, Y; Strobel, P","Structure of Iron(II) Molybdenum(IV) Oxide Fe2 Mo3 O8","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1265","1267","10.1107/S0567740882005445","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008758","11.512","0.003","10.37","0.003","12.847","0.002","90","","107.789","0.01","90","","1460.3","","","","","","","","","","","","synthetic from solution","4","P 1 21/c 1","-P 2ybc","14","","Sodium sulfate decahydrate","Mirabilite","- H20 Na2 O14 S -","- H20 Na2 O14 S -","- H80 Na8 O56 S4 -","4","1","","Levy, H. A.; Lisensky, G. C.","Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium tetraborate decahydrate (borax). Redetermination by neutron diffraction Locality: synthetic Note: anisoU's from ICSD","Acta Crystallographica, Section B","1978","34","","3502","3510","10.1107/S0567740878011504","","","","","","0.087","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008762","2.95","","2.95","","4.56","","90","","90","","120","","34.4","","","","","","","","","","","","synthetic at 313-323 K","3","P -3 m 1","-P 3 2""","164","","Iron(III) oxide hydroxide - δ","Feroxyhyte","- Fe H O2 -","- Fe H O2 -","- Fe H O2 -","1","0.0833333","","Patrat, G.; de Bergevin, F.; Pernet, M.; Joubert, J. C.","Structure locale de δ-FeOOH","Acta Crystallographica, Section B: Structural Science","1983","39","2","165","170","10.1107/s0108768183002232","","","","","","","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1008812","11.885","0.001","10.654","0.001","12.206","0.001","90","","106.623","0.005","90","","1481","","","","","","","","","","","","Synthetic","4","C 1 2/c 1","-C 2yc","15","","Sodium borate hydrate *","Borax","- B4 H20 Na2 O17 -","- B4 H20 Na2 O17 -","- B16 H80 Na8 O68 -","4","0.5","","Levy, H. A.; Lisensky, G. C.","Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium tetraborate decahydrate (borax). Redetermination by neutron diffraction Note: anisoU's from ICSD","Acta Crystallographica, Section B","1978","34","","3502","3510","10.1107/S0567740878011504","","","","","","0.061","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1008813","10.227","0.003","14.907","0.008","9.964","0.006","90","","90.77","0.04","90","","1518.9","","","","","","","","","","","","artificial at 1770 K for 10 h","4","I 1 2/m 1","-I 2y","12","","Barium titanium magnesium oxide (1.2/6.8/1.2/16)","Hollandite (Ti, Mg)","- Ba1.2 Mg1.2 O16 Ti6.8 -","- Ba1.2 Mg1.2 O16 Ti6.8 -","- Ba6 Mg6 O80 Ti34 -","5","0.625","","Fanchon, E.; Vicat, J.; Hodeau, J. L.; Wolfers, P.; Duc Tran Qui; Strobel, P.","Commensurate ordering and domains in the Ba1.2 Ti6.8 Mg1.2 O16 Hollandite.","Acta Crystallographica B (39,1983-)","1987","43","5","440","448","10.1107/S0108768187097520","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1008833","7.883","0.005","7.883","0.005","10.863","0.009","90","","90","","120","","584.6","","","","","","","","","","","","","5","P 63 2 2","P 6c 2c","182","","Trisodium hexahydroxotellurate trihydrogenbis(phosphate)","","- H9 Na3 O14 P2 Te -","- H18.5 Na3 O14 P2 Te -","- H37 Na6 O28 P4 Te2 -","2","0.166667","","Averbuch-Pouchot, M T","Structure d'un phosphate tellurate de sodium: Te (O H)6 Na2 H P O4 Na H2 P O4","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2405","2406","10.1107/S0567740880008850","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008912","4.6213","0.0005","4.6213","0.0005","8.8864","0.0006","90","","90","","90","","189.8","","","","","","","","","","","","","3","P 42/m n m","-P 4n 2n","136","","Tungsten divanadate(III)","","- O6 V2 W -","- O6 V2 W -","- O12 V4 W2 -","2","0.125","","Hodeau, J L; Gondrand, M; Labeau, M; Joubert, J C","Structure cristalline de W2 O6 sur monocristal a 298 et 383K","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3543","3547","10.1107/S0567740878011541","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008913","4.6212","0.0004","4.6212","0.0004","8.8959","0.0006","90","","90","","90","","190","","","","","","","","","","","","","3","P 42/m n m","-P 4n 2n","136","","Tungsten divanadate(III)","","- O6 V2 W -","- O6 V2 W -","- O12 V4 W2 -","2","0.125","","Hodeau, J L; Gondrand, M; Labeau, M; Joubert, J C","Structure cristalline de W~2~ O~6~ sur monocristal a 298 et 383K","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3543","3547","10.1107/S0567740878011541","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008938","8.0483","","12.025","","5.8608","","90","","90","","90","","567.2","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","Rubidium hexafluoroprotactinate","","- F6 Pa Rb -","- F6 Pa Rb -","- F24 Pa4 Rb4 -","4","0.25","","Burns, J H; Levy, H A; Keller, O L","The crystal structure of rubidium hexafluoroprotactinate Rb Pa F6","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1675","1680","10.1107/S0567740868004838","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008948","10.227","0.003","2.981","0.008","9.964","0.006","90","","90.77","0.04","90","","303.7","","","","","","","","","","","","substructure","4","I 1 2/m 1","-I 2y","12","","Barium titanium magnesium oxide (1.2/6.8/1.2/16)","Hollandite","- Ba1.2 Mg1.2 O16 Ti6.8 -","- Ba1.18 Mg1.2 O16 Ti6.8 -","- Ba1.18 Mg1.2 O16 Ti6.8 -","1","0.125","","Fanchon, E; Vicat, J; Hodeau, J L; Wolfers, P; Duc Tran Qui; Strobel, P","Commensurate ordering and domains in the Ba1.2 Ti6.8 Mg1.2 O16 hollandite.","Acta Crystallographica B (39,1983-)","1987","43","","440","448","","","","","","","0.055","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008956","4.148","0.0005","4.148","","4.148","","90","","90","","90","","71.4","","","","","","","","","","","","synthetic","2","F m -3 m","-F 4 2 3","225","","Chromium(III) nitride","Carlsbergite","- Cr N -","- Cr N -","- Cr4 N4 -","4","0.0208333","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr(1-x) V(x) N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008957","4.139","0.0005","4.139","","4.139","","90","","90","","90","","70.9","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Chromium vanadium nitride (0.5/0.5/1)","","- Cr0.5 N V0.5 -","- Cr0.5 N V0.5 -","- Cr2 N4 V2 -","4","0.0208333","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr(1-x) V(x) N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008958","4.1465","0.0005","4.1465","","4.1465","","90","","90","","90","","71.3","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Chromium vanadium nitride (0.94/0.06/1)","","- Cr0.9375 N V0.0625 -","- Cr0.9375 N V0.0625 -","- Cr3.75 N4 V0.25 -","4","0.0208333","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr(1-x) V(x) N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008959","2.8831","0.0005","2.9638","","4.1342","","90","","90","","90","","35.3","","","","","","","","","","","","","3","P n m m :2","-P 2c 2bc","59","","Chromium vanadium nitride (0.94/0.06/1) - LT","","- Cr0.9375 N V0.0625 -","- Cr0.9375 N V0.0625 -","- Cr1.875 N2 V0.125 -","2","0.25","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr(1-x) V(x) N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1009025","3.999","0.001","3.999","0.001","4.12","0.001","90","","90","","90","","65.9","","","","","","","","","","","","","4","P 4 m m","P 4 -2","99","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.58 -","- Hf0.42 O3 Pb Ti0.58 -","1","0.125","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.087","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1009026","4.012","0.001","4.012","0.001","4.1","0.001","90","","90","","90","","66","","","","","","","","","","","","","4","P 4 m m","P 4 -2","99","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.58 -","- Hf0.42 O3 Pb Ti0.58 -","1","0.125","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.073","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1009027","4.046","0.001","4.046","0.001","4.046","0.001","90","","90","","90","","66.2","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.582 -","- Hf0.42 O3 Pb Ti0.582 -","1","0.0208333","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1100023","5.647","0.001","7.037","0.001","9.644","0.002","90","","90","","90","","383.2","","","","","","","","","","","","","4","P m n b","-P 2bc 2a","62","","Calcium strontium silicate (1.5/.5/1)","","- Ca1.5 O4 Si Sr0.5 -","- Ca1.5 O4 Si Sr0.5 -","- Ca6 O16 Si4 Sr2 -","4","0.5","","Catti, M.; Gazzoni, G.; Ivaldi, G.","Order-disorder in the α'-(Ca,Sr)~2~SiO~4~ solid solution: a structural and statistical-thermodynamic analysis","Acta Crystallographica, Section B: Structural Science","1984","40","6","537","544","10.1107/s0108768184002652","","","","","","0.049","","","","","","","","","","","","","","","has coordinates","199948","2020-10-21","18:00:00",""
"1100024","5.647","0.001","7.037","0.001","9.644","0.002","90","","90","","90","","383.2","","","","","","","","","","","","","4","P m n b","-P 2bc 2a","62","","Calcium strontium silicate (1.8/.2/1)","","- Ca1.8 O4 Si Sr0.2 -","- Ca1.8 O4 Si Sr0.2 -","- Ca7.2 O16 Si4 Sr0.8 -","4","0.5","","Catti, M.; Gazzoni, G.; Ivaldi, G.","Order-disorder in the α'-(Ca,Sr)~2~SiO~4~ solid solution: a structural and statistical-thermodynamic analysis","Acta Crystallographica, Section B: Structural Science","1984","40","6","537","544","10.1107/s0108768184002652","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","199948","2020-10-21","18:00:00",""
"1100050","7.811","","7.811","","7.811","","109.13","","109.13","","109.13","","371.42","","","","","","","","","","","","","2","R 3 m :R","P 3* -2","160","","","","- Al16 Cr9.5 -","- Al15.9999 Cr9.5001 -","- Al15.9999 Cr9.5001 -","1","0.166667","","Brandon, J. K.; Pearson, W. B.; Riley, P. W.; Chien, C.; Stokhuyzen, R.","γ-Brasses with R cells","Acta Crystallographica Section B","1977","33","4","1088","1095","10.1107/S0567740877005433","","","","","","","","","","","","","","","","","","","","","has coordinates","209452","2020-10-21","18:00:00",""
"1100051","12.6963024","0.0000003","12.6963024","0.0000003","7.9210911","0.0000007","90","","90","","120","0.3","1105.78","0.03","300","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","","","- Al65 Cr27 Fe8 -","- Al49.7401 Cr21.408 Fe5.35311 -","- Al49.7401 Cr21.408 Fe5.35311 -","","","","Brandon, J. K.; Pearson, W. B.; Riley, P. W.; Chien, C.; Stokhuyzen, R.","γ-Brasses with R cells","Acta Crystallographica Section B","1977","33","4","1088","1095","10.1107/S0567740877005433","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1100057","8.878","","8.878","","8.878","","90","","90","","90","","699.75","","","","","","","","","","","","","2","I -4 3 m","I -4 2 3","217","","","","- Cu5 Zn8 -","- Cu5 Zn8 -","- Cu20 Zn32 -","4","0.0833333","","Brandon, J. K.; Brizard, R. Y.; Chieh, P. C.; McMillan, R. K.; Pearson, W. B.","New refinements of the γ brass type structures Cu~5~Zn~8~, Cu~5~Cd~8~ and Fe~3~Zn~10~","Acta Crystallographica Section B","1974","30","6","1412","1417","10.1107/S0567740874004997","","","","","","","","","","","","","","","","","","","","","has coordinates","209452","2020-10-21","18:00:00",""
"1100069","6.819","0.002","6.747","0.002","6.506","0.002","94.23","0.02","96.76","0.02","101.72","0.02","289.6","","","","","","","","","","","","","4","P -1","-P 1","2","","Magnesium dithionate hexahydrate","","- H12 Mg O12 S2 -","- H12 Mg O12 S2 -","- H12 Mg O12 S2 -","1","0.5","","Black, W H; Griffith, E A H; Robertson, B E","M S~2~ O~6~ (H~2~ O)~6~ (M = Mg, Ni, Zn)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","615","617","10.1107/S0567740875003408","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100070","9.397","0.01","14.555","0.015","6.864","0.009","90","","90","","90","","938.8","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Magnesium thiosulfate hexahydrate","","- H12 Mg O9 S2 -","- H12 Mg O9 S2 -","- H48 Mg4 O36 S8 -","4","0.5","","Baggio, S; Amzel, L; Becka, L N","Refinement of the structure of magnesium thiosulfate hexahydrate, Mg S~2~ O~3~ (H~2~ O)~6~","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1650","2653","","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","186542","2020-10-21","18:00:00",""
"1100073","9.405","0.004","14.449","0.004","6.866","0.004","90","","90","","90","","933","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Magnesium thiosulfate hexahydrate","","- H12 Mg O9 S2 -","- H12 Mg O9 S2 -","- H48 Mg4 O36 S8 -","4","0.5","","Elerman, Y; Fuess, H; Joswig, W","Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~ (H~2~ O)~6~. A Neutron Diffraction Study","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1799","1801","10.1107/S0567740882007225","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100074","9.304","0.003","14.447","0.003","6.847","0.003","90","","90","","90","","920.3","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Magnesium thiosulfate hexahydrate","","- H12 Mg O9 S2 -","- H12 Mg O9 S2 -","- H48 Mg4 O36 S8 -","4","0.5","","Elerman, Y; Fuess, H; Joswig, W","Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~ (H~2~ O)~6~. A Neutron Diffraction Study","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1799","1801","10.1107/S0567740882007225","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100075","5.242","0.001","5.242","0.001","12.995","0.003","90","","90","","90","","357.1","","","","","","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","","Magnesium hydroxide sulfate hydrate (1.3/.7/1/.3)","","- H1.3332 Mg1.3333 O4.9999 S -","- H1.3332 Mg1.332 O5 S -","- H5.3328 Mg5.328 O20 S4 -","4","0.125","","Keefer, K D; Hochella, M F jr.; de Jong, B H W S","The Structure of the Magnesium Hydroxide Sulfate Hydrate Mg S O~4~ (Mg (O H)~2~)~.3333~ (H~2~ O)~.3333~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1003","1006","10.1107/S0567740881004949","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1100077","9.397","0.01","14.455","0.015","6.864","0.009","90","","90","","90","","932.4","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Magnesium thiosulfate hexahydrate","","- H12 Mg O9 S2 -","- H12 Mg O9 S2 -","- H48 Mg4 O36 S8 -","4","0.5","","Baggio, S; Amzel, L M; Becka, L N","Refinement of the structure of magnesium thiosulphate hexahydrate, Mg S~2~ O~3~ (H~2~ O)~6~","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2650","2653","10.1107/S0567740869006200","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100081","5.911","0.001","5.911","0.001","5.911","0.001","96.25","0.02","96.25","0.02","96.25","0.02","202.6","","","","","","","","","","","","","4","R 3 :R","P 3*","146","","Magnesium sulfite hexahydrate","","- H12 Mg O9 S -","- H12 Mg O9 S -","- H12 Mg O9 S -","1","0.333333","","Bats, J W; Fuess, H; Elerman, Y","Deformation density in magnesium sulfite hexahydrate.","Acta Crystallographica B (39,1983-)","1986","42","","552","557","","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","186542","2020-10-21","18:00:00",""
"1100082","5.911","0.001","5.911","0.001","5.911","0.001","96.25","0.02","96.25","0.02","96.25","0.02","202.6","","","","","","","","","","","","","4","R 3 :R","P 3*","146","","Magnesium sulfite hexahydrate","","- H12 Mg O9 S -","- H12 Mg O9 S -","- H12 Mg O9 S -","1","0.333333","","Bats, J. W.; Fuess, H.; Elerman, Y.","Deformation density in magnesium sulfite hexahydrate","Acta Crystallographica B (39,1983-)","1986","42","6","552","557","10.1107/S0108768186097719","","","","","","0.018","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1100083","5.911","0.001","5.911","0.001","5.911","0.001","96.25","0.02","96.25","0.02","96.25","0.02","202.6","","","","","","","","","","","","","4","R 3 :R","P 3*","146","","Magnesium sulfite hexahydrate","","- H12 Mg O9 S -","- H12 Mg O9 S -","- H12 Mg O9 S -","1","0.333333","","Bats, J. W.; Fuess, H.; Elerman, Y.","Deformation density in magnesium sulfite hexahydrate","Acta Crystallographica B (39,1983-)","1986","42","6","552","557","10.1107/S0108768186097719","","","","","","0.017","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"1100095","15.895","0.001","3.105","0.001","13.367","0.001","90","","90","","90","","659.7","","","","","","","","","","","","","4","C c m m","-C 2c 2c","63","","Hexamagnesium dihydrogensulfate hydroxide","","- H14 Mg6 O16 S -","- H14 Mg6 O16 S -","- H28 Mg12 O32 S2 -","2","0.125","","Hamada, E.; Ishizawa, N.; Marumo, F.; Ohsumi, K.; Shimizugawa, Y.; Reizen, K.; Matsunami, T.","Structure of Mg~6~SO~2~(OH)~14~ determined by micro single-crystal X-ray diffraction","Acta Crystallographica B (39,1983-)","1996","52","2","266","269","10.1107/S0108768195014443","","","","","","0.073","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"1100099","7.454","0.001","7.454","0.001","12.885","0.002","90","","90","","90","","715.9","","","","","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","Trimagnesium bis(sulfate(VI)) dihydroxide","","- H2 Mg3 O10 S2 -","- H3 Mg3 O10 S2 -","- H12 Mg12 O40 S8 -","4","0.5","","Fleet, M. E.; Knipe, S. W.","Structure of magnesium hydroxide sulfate (2(Mg S O4) . (Mg (O H)2)) and solid solution in magnesium hydroxide sulfate hydrate and caminite","Acta Crystallographica B (39,1983-)","1997","53","3","358","363","10.1107/S0108768197000104","","","","","","","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1100101","11.887","0.002","12.013","0.002","6.861","0.001","90","","90","","90","","979.7","","","","","","","","","","","","Synthetic","4","P 21 21 21","P 2ac 2ab","19","","Magnesium sulfate heptahydrate","Epsomite","- H14 Mg O11 S -","- H14 Mg O11 S -","- H56 Mg4 O44 S4 -","4","1","","Calleri, M.; Gavetti, A.; Ivaldi, G.; Rubbo, M.","Synthetic epsomite, MgSO~4~ . 7H~2~O: absolute configuration and surface features of the complementary {111} forms","Acta Crystallographica Section B","1984","40","3","218","222","10.1107/S0108768184002019","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1100103","8.83","0.001","8.83","0.001","9.075","0.001","90","","90","","120","","612.8","","","","","","","","","","","","","4","R 3 :H","R 3","146","","Magnesium sulfate(IV) hexahydrate","","- H12 Mg O9 S -","- H12 Mg O9 S -","- H36 Mg3 O27 S3 -","3","0.333333","","Flack, H","Etude de la structure cristalline du sulfite de magnesium hexahydrate, Mg S O3 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1973","29","","656","658","10.1107/S0567740873003110","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","186639","2020-10-21","18:00:00",""
"1101062","5.4931","0.0012","15.038","0.003","5.6511","0.0011","90","","90","","90","","466.81","0.17","1100","","1100","","","","","","","","","3","Imma(00\g)s00","","","","","","- Ca2 Fe2 O5 -","- Ca2 Fe3 O6 -","- Ca8 Fe12 O24 -","4","","SN5023","Krüger, Hannes; Kahlenberg, Volker","Incommensurately modulated ordering of tetrahedral chains in Ca~2~Fe~2~O~5~ at elevated temperatures","Acta Crystallographica Section B","2005","61","06","656","662","10.1107/S0108768105026480","","","0.71073","MoKα","","0.0667","0.053","","","0.0535","0.055","","","","3.15","3.15","2.91","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1200007","5.583","0.005","14.58","0.02","5.374","0.005","90","","90","","90","","437.4","","","","","","","","","","","","","4","I b m 2","I 2 -2b","46","","Calcium iron aluminium oxide (2/1.3/0.7/5)","","- Al0.72 Ca2 Fe1.28 O5 -","- Al0.72 Ca2 Fe1.28 O5 -","- Al2.88 Ca8 Fe5.12 O20 -","4","0.5","","Colville, A A; Geller, S","Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3196","3200","10.1107/S0567740872007733","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1200009","5.584","0.005","14.6","0.01","5.374","0.005","90","","90","","90","","438.1","","","","","","","","","","","","","4","I b m 2","I 2 -2b","46","","Calcium iron(III) aluminium oxide (2/1.5/0.5/5)","Brownmillerite","- Al Ca2 Fe O5 -","- Al Ca2 Fe O5 -","- Al4 Ca8 Fe4 O20 -","4","0.5","","Colville, A A; Geller, S","The Crystal Structure of Brownmillerite, Ca2 Fe Al O5","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2311","2315","10.1107/S056774087100579X","","","","","","0.027","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1200013","5.425","0.001","5.425","0.001","9.836","0.004","90","","90","","120","","250.7","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potasium nitrate - β","","- K N O3 -","- K N O3 -","- K3 N3 O9 -","3","0.0833333","","Nimmo, J. K.; Lucas, B. W.","The crystal structures of γ- and β-KNO~3~ and the α ←γ ←β phase transformations","Acta Crystallographica B (24,1968-38,1982)","1976","32","7","1968","1971","10.1107/S0567740876006894","","","","","","0.13","","","","","","","","","","","","","","","has coordinates","189448","2020-10-21","18:00:00",""
"2002890","11.211","0.005","12.862","0.003","23.05","0.01","90","","94.37","0.03","90","","3314","2","293","","293","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H66 Mo12 N4 O50 P2 -","- C24 Mo12 N4 O50 P2 -","- C48 Mo24 N8 O100 P4 -","2","0.5","AB0384","Lyxell,D-G.; Bostrom,D.; Hashimoto,M.; Pettersson,L.","Multicomponent Polyanions. 53. Structure of Tetrakis(trimethylammonium) Tetra-μ-oxo-bis(triaquahexadecaoxo(trioxophenylphosphato)hexamolybdate) Dihydrate, [NH(CH~3~)~3~]~4~[{(C~6~H~5~P)Mo~6~O~21~(H~2~O)~3~}~2~].2H~2~O","Acta Crystallographica Section B","1998","54","4","424","430","10.1107/S010876819701776X","","","0.71073","MoKα","","0.049","0.037","","0.07","0.059","","","","1.189","1.12","1.12","","","","","has coordinates","209447","2020-10-21","18:00:00",""
"2002891","6.1676","0.0001","6.1661","0.0001","20.8093","0.0003","90","","91","0.01","90","","791.26","0.02","295","","295","","","","","","","","","3","A 1 2/a 1","-A 2ya","15","","","","- Al4.5 Fe Si -","- Al5.5 Fe -","- Al44 Fe8 -","8","1","AB0388","Hansen, Vidar; Hauback, Bjørn; Sundberg, M.; Rømming, Chr.; Gjønnes, Jon","β-Al~4.5~FeSi: A Combined Synchrotron Powder Diffraction, Electron Diffraction, High-Resolution Electron Microscopy and Single-Crystal X-ray Diffraction Study of a Faulted Structure","Acta Crystallographica Section B","1998","54","4","351","357","10.1107/S0108768197017047","","","1.0983","synchrotronX-ray","","","","","","","","","","4.452","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002892","5.2997","0.0006","5.2997","0.0006","7.0758","0.0009","90","","90","","90","","198.74","0.04","293","","293","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- Al1.95 Na1.95 O4 Si0.05 -","- Al1.95 Na1.95 O4 Si0.05 -","- Al3.9 Na3.9 O8 Si0.1 -","2","0.25","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002893","10.416","0.003","14.25","0.003","5.2038","0.0009","90","","90","","90","","772.4","0.3","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Al1.75 Na1.75 O4 Si0.25 -","- Al0.07 Na0.372 O0.184 Si0.07 -","- Al0.56 Na2.976 O1.472 Si0.56 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002894","10.3872","0.0007","10.3872","0.0007","7.1589","0.0008","90","","90","","90","","772.4","0.11","293","","293","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- Al1.65 Na1.65 O4 Si0.35 -","- Al1.65 Na1.616 O4 Si0.35 -","- Al13.2 Na12.928 O32 Si2.8 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","192015","2020-10-21","18:00:00",""
"2002895","10.385","0.001","14.198","0.003","5.1925","0.0006","90","","90","","90","","765.6","0.2","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Al1.55 Na1.55 O4 Si0.45 -","- Al0.116 Na0.456 O0.26 Si0.116 -","- Al0.928 Na3.648 O2.08 Si0.928 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002896","10.214","0.002","14.226","0.007","10.308","0.001","90","","90","","90","","1497.8","0.8","293","","293","","","","","","","","","4","P b 21 a","P -2a -2ab","29","","","","- Al1.15 Na1.15 O4 Si0.85 -","- Al0.066 Na0.154 O0.112 Si0.066 -","- Al1.056 Na2.464 O1.792 Si1.056 -","16","4","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002897","14.553","0.001","14.553","0.001","14.553","0.001","90","","90","","90","","3082","0.6","293","","293","","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- Al1.45 Na1.45 O4 Si0.55 -","- Al1.45 Na1.45025 O4 Si0.55 -","- Al46.4 Na46.408 O128 Si17.6 -","32","2.66667","","Withers, Ray L.; Thompson, John G.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-related phases in the NaAlO2-NaAlSiO4 system II. A commensurately modulated cubic structure","Acta Crystallographica, Section B","1998","54","","547","557","","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002899","7.392","0.004","8.895","0.004","15.115","0.008","89.12","0.02","87.46","0.02","84.54","0.02","988.3","0.9","295","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H6 N4 Na2 Ni O3 -","- C4 H6 N4 Na2 Ni O3 -","- C16 H24 N16 Na8 Ni4 O12 -","4","2","AB0396","Ptasiewicz-Bąk, H.; Olovsson, I.; McIntyre, G.J.","Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K","Acta Crystallographica Section B","1998","54","5","600","612","10.1107/S0108768198002286","","","0.71069","MoKα","","","0.0201","","","0.03","","","","","1.283","1.283","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002900","7.32","0.002","8.902","0.002","15.204","0.004","89.333","0.006","87.336","0.007","83.621","0.006","983.5","0.4","30","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H6 N4 Na2 Ni O3 -","- C4 H6 N4 Na2 Ni O3 -","- C16 H24 N16 Na8 Ni4 O12 -","4","2","AB0396","Ptasiewicz-Bąk, H.; Olovsson, I.; McIntyre, G.J.","Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K","Acta Crystallographica Section B","1998","54","5","600","612","10.1107/S0108768198002286","","neutron","0.8417","neutron","","","0.0493","","","0.0685","","","","","2.191","2.191","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002906","8.36","0.002","6.33","0.001","14.75","0.003","90","","92.86","0.03","90","","779.6","0.3","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","Lys.3HIO3","α,ε‒diaminocapronic acid.3HIO~3~","","- C6 H17 I3 N2 O11 -","- C6 H17 I3 N2 O11 -","- C12 H34 I6 N4 O22 -","2","1","AN0540","A. M. Petrosyan; R. P. Sukiasyan; S. S. Terzyan; V. M. Burbelo","Interaction of lysine with iodic acid","Acta Crystallographica Section B","1999","55","2","221","225","10.1107/S0108768198011975","","","0.71073","MoKα","","0.0339","0.0338","","0.0921","0.0918","","","","1.071","1.071","1.071","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002907","13.2691","0.0006","6.6848","0.0004","10.7629","0.0006","90","","90","","90","","954.68","0.09","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.05)Rb(0.95)TiOAsO4","","- As2 Cs0.14 O10 Rb1.86 Ti2 -","- As2 Cs0.136 O10 Rb1.864 Ti2 -","- As8 Cs0.544 O40 Rb7.456 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0206","","","0.0213","","","","","1.0901","1.0901","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002908","13.33","0.002","6.7181","0.0009","10.762","0.001","90","","90","","90","","963.8","0.2","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.31)Rb(0.69)TiOAsO4","","- As2 Cs0.62 O10 Rb1.38 Ti2 -","- As2 Cs0.62 O10 Rb1.38 Ti2 -","- As8 Cs2.48 O40 Rb5.52 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0375","","","0.0425","","","","","1.0882","1.0882","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002909","13.392","0.004","6.769","0.002","10.7524","0.0008","90","","90","","90","","974.7","0.4","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.58)Rb(0.42)TiOAsO4","","- As2 Cs1.15 O10 Rb0.85 Ti2 -","- As2 Cs1.145 O10 Rb0.855 Ti2 -","- As8 Cs4.58 O40 Rb3.42 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0224","","","0.0231","","","","","1.118","1.118","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002910","13.426","0.001","6.8054","0.0006","10.7205","0.0009","90","","90","","90","","979.52","0.14","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.71)Rb(0.29)TiOAsO4","","- As2 Cs1.43 O10 Rb0.57 Ti2 -","- As2 Cs1.429 O10 Rb0.571 Ti2 -","- As8 Cs5.716 O40 Rb2.284 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0287","","","0.0349","","","","","1.873","1.873","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002911","13.467","0.004","6.836","0.001","10.704","0.002","90","","90","","90","","985.4","0.4","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.86)Rb(0.14)TiOAsO4","","- As2 Cs1.73 O10 Rb0.27 Ti2 -","- As2 Cs1.732 O10 Rb0.268 Ti2 -","- As8 Cs6.928 O40 Rb1.072 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0279","","","0.0323","","","","","1.4451","1.4451","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002912","13.43","0.001","6.8","0.001","10.762","0.002","90","","90","","90","","982.8","0.2","153","","153","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.71)Rb(0.29)TiOAsO4","","- As2 Cs1.4 O10 Rb0.6 Ti2 -","- As2 Cs1.396 O10 Rb0.604 Ti2 -","- As8 Cs5.584 O40 Rb2.416 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0231","","","0.0321","","","","","1.7816","1.7816","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002913","13.442","0.005","6.816","0.002","10.735","0.002","90","","90","","90","","983.5","0.5","120","","120","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.86)Rb(0.14)TiOAsO4","","- As2 Cs1.72 O10 Rb0.28 Ti2 -","- As2 Cs1.719 O10 Rb0.281 Ti2 -","- As8 Cs6.876 O40 Rb1.124 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0197","","","0.0303","","","","","1.7631","1.7631","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002914","13.466","0.003","6.837","0.0008","10.704","0.002","90","","90","","90","","985.5","0.3","293","2","293","2","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.9)Rb(0.1)TiOAsO4","","- As2 Cs1.8 O10 Rb0.16 Ti2 -","- As2 Cs1.8025 O10 Rb0.15 Ti2 -","- As8 Cs7.21 O40 Rb0.6 Ti8 -","4","1","AN0546","Thomas, P. A.; Womersley, M. N.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. II. The Problems of Interpretation of Residual Electron Densities in a Polar Space Group","Acta Crystallographica Section B","1998","54","5","645","651","10.1107/S0108768198002997","","","0.71073","MoKα","","0.0306","0.0279","","0.0591","0.0579","","","","1.123","1.128","1.128","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002915","7.235","0.002","13.056","0.004","14.415","0.004","90","","90","","90","","1361.6","0.7","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-tyrosine Ethyl Ester Monohydrate","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","AN0551","Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte","Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data","Acta Crystallographica Section B","1999","55","2","226","230","10.1107/S0108768198012099","","","0.71073","MoKα","","","0.0272","","","0.0202","","","","","0.65","0.65","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002916","7.3827","0.0002","13.1421","0.0004","14.515","0.0004","90","","90","","90","","1408.31","0.07","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-tyrosine Ethyl Ester Monohydrate","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","AN0551","Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte","Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data","Acta Crystallographica Section B","1999","55","2","226","230","10.1107/S0108768198012099","","","0.71073","MoKα","","0.0526","0.0382","","0.0997","0.0874","","","","1.103","1.084","1.084","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002917","7.4889","0.0008","17.273","0.002","7.4073","0.0008","90","0.0001","111.937","0.006","90","0.0001","888.8","0.2","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","[1-(2-aminoethyl)-1,2-dihydroimidazolidene-2]nitroacetonitrile","","- C7 H11 N5 O2 -","- C7 H11 N5 O2 -","- C28 H44 N20 O8 -","4","1","AN0555","Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.","Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data","Acta Crystallographica Section B","1999","55","4","554","562","10.1107/S010876819900213X","","","0.85617","synchrotron","","","","","","","","","","1.45","","","","","","","has coordinates","188599","2020-10-21","18:00:00",""
"2002918","17.576","0.003","10.9","0.002","4.6738","0.0006","90","0.0001","92.867","0.008","90","0.0001","894.3","0.3","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine monohydrate","","- C6 H8 N6 O5 -","- C6 H8 N6 O5 -","- C24 H32 N24 O20 -","4","1","AN0555","Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.","Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data","Acta Crystallographica Section B","1999","55","4","554","562","10.1107/S010876819900213X","","","0.95044","synchrotron","","","","","","","","","","1.75","","","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002919","18.281","0.0018","5.379","0.0005","8.155","0.0008","90","","91.25","0.009","90","","801.72","0.13","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2 phenol","(1,4-diaminobenzene).2(hydroxybenzene)","","- C18 H20 N2 O2 -","- C18 H20 N2 O2 -","- C36 H40 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.132","0.04","","0.138","0.091","","","","1.059","1.118","1.118","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002920","26.629","0.005","5.426","0.001","8.095","0.002","90","","95.15","0.02","90","","1164.9","0.4","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2 p-phenylphenol","1,4-diaminobenzene.2 4-phenylphenol","","- C30 H28 N2 O2 -","- C30 H28 N2 O2 -","- C60 H56 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0758","0.0477","","0.1382","0.1197","","","","1.03","1.102","1.102","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002921","14.94","0.002","5.4816","0.0005","8.372","0.001","90","","90.25","0.01","90","","685.62","0.14","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2,6-dihydroxynaphthalene","(1,4-diaminobenzene).(2,6-dihydroxynaphthalene)","","- C16 H16 N2 O2 -","- C16 H16 N2 O2 -","- C32 H32 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0997","0.0495","","0.1125","0.0922","","","","1.05","1.129","1.129","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002922","31.2595","0.0011","5.1534","0.0002","8.2639","0.0005","90","","104.189","0.004","90","","1290.64","0.11","295","","295","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","p-phenylenediamine.1,6-hexanediol","(1,4-diaminobenzene).(1,6-dihydroxyhexane)","","- C12 H22 N2 O2 -","- C12 H22 N2 O2 -","- C48 H88 N8 O8 -","4","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.06","0.041","","0.089","0.072","","","","0.845","0.778","0.778","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002923","4.4878","0.0007","8.785","0.002","11.987","0.001","70","0.01","86.67","0.01","82.18","0.01","439.93","0.13","295","2","295","2","","","","","","","","5","P -1","-P 1","2","1,4-phenylenediamine.2p-chlorophenol","(1,4-diaminobenzene).2(4-chloro,1-hydroxybenzene)","","- C18 H18 Cl2 N2 O2 -","- C18 H18 Cl2 N2 O2 -","- C18 H18 Cl2 N2 O2 -","1","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0624","0.0401","","0.1082","0.0952","","","","1.04","1.09","1.09","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002924","13.585","0.002","5.806","0.003","5.603","0.002","90","","90","","90","","441.9","0.3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C5 H5 N O -","- C20 H20 N4 O4 -","- C20 H20 N4 O4 -","1","0.25","BK0048","Yang, H.W.; Craven, B.M.","Charge Density Study of 2-Pyridone","Acta Crystallographica Section B","1998","54","6","912","920","10.1107/S0108768198006545","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002925","7.531","0.003","5.874","0.002","10.399","0.004","90","","90","","90","","460","0.3","200","","200","","","","","","","","","4","P n m a","-P 2ac 2n","62","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be4 F16 H32 N8 -","4","0.5","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0679","0.0679","","0.0733","0.0733","","","","1.0428","1.0428","1.0428","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002926","15.017","0.006","5.876","0.003","10.418","0.004","90","","90","","90","","919.3","0.7","163","","163","","","","","","","","","4","P n a 21","P 2c -2n","33","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be8 F32 H64 N16 -","8","2","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0476","0.0476","","0.0552","0.0552","","","","1.065","1.065","1.065","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002927","14.997","0.005","5.86","0.003","10.402","0.004","90","","90","","90","","914.2","0.7","20","","20","","","","","","","","","4","P n a 21","P 2c -2n","33","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be8 F32 H64 N16 -","8","2","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0342","0.0342","","0.0405","0.0405","","","","1.0436","1.0436","1.0436","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002928","7.4544","0.0004","6.0826","0.0006","20.0946","0.0012","90","","90","","90","","911.13","0.12","","","","","","","","","","","","2","P b c a","-P 2ac 2ab","61","","","","- C12 H12 -","- C12 H12 -","- C48 H48 -","4","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002929","3.7061","0.0008","7.4688","0.0014","8.535","0.002","86.62","0.02","85.49","0.02","87.99","0.02","235","0.09","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C12 H8 O4 -","- C12 H8 O4 -","- C12 H8 O4 -","1","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002930","13.41931","0.00014","6.14869","0.00005","7.15257","0.00005","90","","100.4","0.001","90","","580.471","0.009","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 O4 -","- C14 H12 O4 -","- C28 H24 O8 -","2","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.15023","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002931","17.674","0.003","17.674","0.003","12.516","0.003","90","","90","","120","","3385.8","1.1","","","","","","","","","","","","3","P 63/m","-P 6c","","","","","- Al177 Cr49 Ni -","- Al182 Cr52 Ni4 -","- Al182 Cr52 Ni4 -","1","0.0833333","BK0060","Marsh, R. E.","Concerning the κ Phase of Al‒Cr‒Ni","Acta Crystallographica Section B","1998","54","6","925","926","10.1107/S0108768198007393","","","0.71073","MoKα","","","0.041","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002932","11.397","0.002","8.871","0.002","7.222","0.004","90","","95.12","0.03","90","","727.3","0.5","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.034","0.029","","0.076","0.073","","","","1.127","1.144","1.144","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002933","11.554","0.002","8.926","0.002","7.31","0.006","90","","96.1","0.04","90","","749.6","0.7","297","2","297","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.042","0.035","","0.085","0.08","","","","1.093","1.127","1.127","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002934","7.0679","0.0006","11.7502","0.0009","9.0114","0.0007","90","","98.563","0.001","90","","740.05","0.1","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","1","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.043","0.038","","0.11","0.106","","","","1.044","1.093","1.093","","","","","has coordinates,has disorder,has Fobs","176759","2020-10-21","18:00:00",""
"2002935","7.1739","0.0002","11.8351","0.0002","9.0639","0.0001","90","","98.35","0.001","90","","761.4","0.03","297","2","297","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-dichlorobenzfurazan-1.oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","1","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.041","0.036","","0.107","0.104","","","","1.731","1.844","1.844","","","","","has coordinates,has disorder,has Fobs","176759","2020-10-21","18:00:00",""
"2002936","7.2233","0.0001","9.0549","0.0003","11.57","0.0004","90","","95.315","0.002","90","","753.5","0.04","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.03","0.027","","0.073","0.071","","","","1.116","1.151","1.151","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002937","7.293","0.005","9.061","0.006","11.618","0.002","90","","96.12","0.03","90","","763.4","0.7","297","2","297","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide'","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.069","0.038","","0.136","0.099","","","","0.825","0.806","0.806","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002938","11.987","0.004","8.994","0.003","7.423","0.004","90","","92.91","0.04","90","","799.2","0.6","297","2","297","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","4,5-dichlorophthalic anhydride","","","- C8 H2 Cl2 O3 -","- C8 H2 Cl2 O3 -","- C32 H8 Cl8 O12 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.033","0.029","","0.085","0.082","","","","1.063","1.088","1.088","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002939","12.923","0.003","9.209","0.002","7.628","0.0015","105.08","0.03","99.2","0.03","81.29","0.03","859.5","0.4","297","2","297","2","","","","","","","","4","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","4,5-dibromophthalic anhydride","","","- C8 H2 Br2 O3 -","- C8 H2 Br2 O3 -","- C32 H8 Br8 O12 -","4","","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.099","0.05","","0.139","0.117","","","","1.028","1.12","1.12","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002940","10.76","0.001","7.74","0.001","27.145","0.003","90","","90","","90","","2260.7","0.4","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Potassium 3-benzoylthiophene-2-carboxylate","","- C12 H7 K O3 S -","- C12 H7 K O3 S -","- C96 H56 K8 O24 S8 -","8","1","BK0064","Craven, B. M.; Ballas, F. L.","Thermal vibrations in potassium 3-benzoyl-2-thiophenecarboxylate","Acta Crystallographica Section B","1999","55","3","375","379","10.1107/S0108768198012907","","","1.5418","CuKα","","0.034","0.032","","0.037","0.036","","","","2.486","2.561","2.561","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002942","7.85758","0.00003","7.86793","0.00003","7.8765","0.0003","90","","90","","90","","486.948","0.019","813","","","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Na Nb O3 -","- Na Nb O3 -","- Na8 Nb8 O24 -","8","0.5","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","198388","2020-10-21","18:00:00",""
"2002943","7.83729","0.00004","7.84887","0.00004","7.85728","0.00004","90","","90","","90","","483.332","0.004","803","","","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Na O3 Ta -","- Na O3 Ta -","- Na8 O24 Ta8 -","8","0.5","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","198486","2020-10-21","18:00:00",""
"2002944","5.56896","0.00002","5.56896","0.00002","3.94408","0.00002","90","","90","","90","","122.319","0.0009","888","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","","","","","- Na Nb O3 -","- Na Nb O3 -","- Na2 Nb2 O6 -","2","0.125","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002945","5.55465","0.00002","5.55465","0.00002","3.93426","0.00002","90","","90","","90","","121.388","0.0009","878","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","","","","","- Na O3 Ta -","- Na O3 Ta -","- Na2 O6 Ta2 -","2","0.125","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002946","14.417","0.001","12.02","0.001","12.042","0.001","119.99","0.007","105.991","0.007","87.224","0.01","1727.4","0.3","200","","200","","","","","","","","","3","P -1","-P 1","2","","4,5-dimethylpyrazole","","- C5 H8 N2 -","- C5 H8 N2 -","- C60 H96 N24 -","12","6","BM0017","Infantes, L.; Foces-Foces, C.; Elguero,J.","3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis","Acta Crystallographica Section B","1999","55","3","441","447","10.1107/S0108768198014013","","","1.5418","CuKα","","0.087","0.075","","0.105","0.092","","","","0.856","0.848","0.848","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002947","14.1911","0.0009","8.252","0.0006","16.7382","0.0019","90","","90.696","0.009","90","","1960","0.3","200","","200","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","3,4,5-trimethylpyrazole","","- C6 H10 N2 -","- C6 H12 N2 -","- C72 H144 N24 -","12","1.5","BM0017","Infantes, L.; Foces-Foces, C.; Elguero,J.","3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis","Acta Crystallographica Section B","1999","55","3","441","447","10.1107/S0108768198014013","","","1.5418","CuKα","","0.059","0.048","","0.063","0.054","","","","0.913","0.887","0.887","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002948","9.179989","","9.179989","","9.179989","","90","","90","","90","","773.6","","","","","","","","","","","","","3","P 21 3","P 2ac 2ab 3","","","","","- O8 W2 Zr -","- O8 W2 Zr -","- O32 W8 Zr4 -","4","0.333333","","Evans, J. S. O.; David, W. I. F.; Sleight, A. W.","Structural investigation of the negative-thermal-expansion material ZrW~2~O~8~","Acta Crystallographica, Section B","1999","55","3","333","340","10.1107/S0108768198016966","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","188604","2020-10-21","18:00:00",""
"2002949","10.464","0.004","10.464","","15.056","0.004","90","","90","","120","","1427.7","0.7","294.2","0.2","294","2","","","","","","","","6","P 65 2 2","P 65 2 (0 0 1)","179","","","","- Co0.2 H2 Na O5 P Zn0.8 -","- Na O5 P Zn -","- Na12 O60 P12 Zn12 -","12","1","BM0019","Madeleine Helliwell","Determination of the site of incorporation of cobalt in CoZnPO-CZP by multiple-wavelength anomalous-dispersion crystallography","Acta Crystallographica Section B","1999","55","3","327","332","10.1107/S0108768198014414","","","1.5418","CuKα","","0.0607","0.0513","","","","0.1252","","","","","","1.081","","","","has coordinates","198601","2020-10-21","18:00:00",""
"2002950","32.456","0.005","5.674","0.002","3.995","0.002","90","","90","","90","","735.7","0.5","295","2","295","2","","","","","","","","3","P n n m","-P 2 2n","58","","strontium niobium oxide","","- Nb5 O17 Sr5 -","- Nb5 O17 Sr5 -","- Nb10 O34 Sr10 -","2","0.25","","Abrahams, Sidney C.; Schmalle, Helmut W.; Williams, Tim; Reller, Armin; Lichtenberg, Frank; Widmer, Daniel; Bednorz, J. Georg; Spreiter, Rolf; Bosshard, Christian; Günter, Peter","Centrosymmetric or Noncentrosymmetric? Case Study and Structural Redetermination of Sr~5~Nb~5~O~17~","Acta Crystallographica, Section B","1998","54","","399","416","","","","0.71073","MoKα","","0.0987","0.0221","","0.0779","0.0551","","","","0.716","0.809","0.809","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2002951","32.456","0.005","5.674","0.002","3.995","0.002","90","","90","","90","","735.7","0.5","295","2","295","2","","","","","","","","3","P n n m","-P 2 2n","58","","strontium niobium oxide","","- Nb5 O17 Sr5 -","- Nb5 O17 Sr5 -","- Nb10 O34 Sr10 -","2","0.25","","Abrahams, Sidney C.; Schmalle, Helmut W.; Williams, Tim; Reller, Armin; Lichtenberg, Frank; Widmer, Daniel; Bednorz, J. Georg; Spreiter, Rolf; Bosshard, Christian; Günter, Peter","Centrosymmetric or Noncentrosymmetric? Case Study and Structural Redetermination of Sr~5~Nb~5~O~17~","Acta Crystallographica, Section B","1998","54","","399","416","","","","0.71073","MoKα","","0.0611","0.0221","","0.0655","0.0575","","","","0.764","0.925","0.925","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2002952","12.377","0.0007","9.7522","0.0006","13.8543","0.0011","90","","97.326","0.006","90","","1658.6","0.19","295","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Aminoguanidinium hexafluorozirconate hydrate","","","- C H10 F6 N4 O Zr -","- C H8 F6 N4 O Zr -","- C8 H64 F48 N32 O8 Zr8 -","8","2","BR0070","Ross II, C. R.; Paulsen, B. L.; Nielson, R. M.; Abrahams, S. C.","Aminoguanidinium(2+) Hexafluorozirconate Monohydrate: A Co-Product of Preparing the Ferroelectric Anhydrous Salt","Acta Crystallographica Section B","1998","54","4","417","423","10.1107/S0108768197020090","","","0.71073","MoKα","","0.0337","0.0299","","0.087","0.0842","","","","1.119","1.143","1.143","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002953","9.0971","0.0006","9.0971","0.0006","9.0971","0.0006","90","","90","","90","","752.85","0.09","295","","295","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co2.52 Fe5.48 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.045","","","0.035","","","","1.31","1.735","1.735","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002954","9.0854","0.0011","9.0854","0.0011","9.0854","0.0011","90","","90","","90","","749.95","0.16","200","","200","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.048","","","0.036","","","","1.34","1.805","1.805","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002955","9.0857","0.0011","9.0857","0.0011","9.0857","0.0011","90","","90","","90","","750.02","0.16","150","","150","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.045","","","0.036","","","","1.35","1.814","1.814","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002956","9.0813","0.0005","9.0813","0.0005","9.0813","0.0005","90","","90","","90","","748.93","0.07","125","","125","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.062","","","0.043","","","","1.26","1.578","1.578","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002957","9.0809","0.0004","9.0809","0.0004","9.0809","0.0004","90","","90","","90","","748.84","0.06","100","","100","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.041","","","0.031","","","","1.23","1.518","1.518","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002958","9.0814","0.0005","9.0814","0.0005","9.0814","0.0005","90","","90","","90","","748.96","0.07","75","","75","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.042","","","0.034","","","","1.36","1.846","1.846","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002959","9.0839","0.0006","9.0839","0.0006","9.0839","0.0006","90","","90","","90","","749.58","0.09","50","","50","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.039","","","0.031","","","","1.24","1.549","1.549","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002960","9.0771","0.0004","9.0771","0.0004","9.0771","0.0004","90","","90","","90","","747.9","0.06","25","","25","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.049","","","0.036","","","","1.39","1.932","1.932","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002961","9.0762","0.0012","9.0762","0.0012","9.0762","0.0012","90","","90","","90","","747.67","0.17","10","","10","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.037","","","0.029","","","","1.16","1.343","1.343","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002962","10.4232","0.0001","17.6675","0.0002","7.5363","0.0001","90","","90","","90","","1387.82","0.03","293","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","aminoguanidinium(2+) hexafluorosilicate","","- C H8 F6 N4 Si -","- C H8 F6 N4 Si -","- C8 H64 F48 N32 Si8 -","8","1","BR0080","Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.","Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate","Acta Crystallographica Section B","1999","55","2","246","254","10.1107/S0108768198013044","","","1.5418","CuKα","","0.0268","0.0255","","","","0.0653","","","","","","1.146","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002963","6.5124","0.0001","6.6952","0.0002","8.0215","0.0003","70.723","0.002","82.745","0.002","89.243","0.003","327.348","0.017","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","diaminoguanidinium hexafluorosilicate dihydrate","","- C2 H18 F6 N8 O2 Si -","- C2 H18 F6 N8 O2 Si -","- C2 H18 F6 N8 O2 Si -","1","0.5","BR0080","Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.","Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate","Acta Crystallographica Section B","1999","55","2","246","254","10.1107/S0108768198013044","","","1.5418","CuKα","","0.0305","0.0301","","","","0.0745","","","","","","1.065","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002964","19.769","0.009","7.685","0.002","8.858","0.003","90","","100.6","0.04","90","","1322.8","1.4","15","0.5","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cs3 H3.5 O12 P0.5 S2.5 -","- Cs3 H5 O12 P S2 -","- Cs12 H20 O48 P4 S8 -","4","0.5","","","","Acta Crystallographica, Section B","1999","55","","285","296","","","neutron","1.0462","Neutron","","0.111","","","0.084","","0.038","","","1.3","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002965","19.769","0.009","7.685","0.002","8.858","0.003","90","","100.6","0.04","90","","1322.8","1.4","15","0.5","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cs3 H3.5 O12 P0.5 S2.5 -","- Cs3 H3.5 O12 P S2 -","- Cs12 H14 O48 P4 S8 -","4","0.5","","","","Acta Crystallographica, Section B","1999","55","","285","296","","","neutron","1.0462","Neutron","","0.108","","","0.081","","0.036","","","1.25","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002966","4.547","0.002","5.947","0.003","14.731","0.009","90","","90","","90","","398.3","0.4","143","1","143","1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-trifluoromethyl formamide","","- C2 H2 F3 N O -","- C2 H2 F3 N O -","- C8 H8 F12 N4 O4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.123","0.0696","","0.2259","0.1708","","","","1.105","1.105","1.105","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002967","4.807","0.001","16.707","0.003","6.708","0.001","90","","109.9","0.01","90","","506.55","0.16","141","1","141","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C3 H4 F3 N O -","- C3 H4 F3 N O -","- C12 H16 F12 N4 O4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.0783","0.0508","","0.1402","0.1619","","","","1.085","1.085","1.085","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002968","5.668","0.002","9.266","0.003","8.626","0.002","90","","90","","90","","453","0.2","163","1","163","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,2,2-trifluoroethyl isocyanide","","- C3 H2 F3 N -","- C3 H2 F3 N -","- C12 H8 F12 N4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.0627","0.0329","","0.0976","0.0839","","","","1.008","1.044","1.044","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002971","8.3506","0.0009","18.0102","0.0017","9.636","0.0014","90","","110.869","0.008","90","","1354.1","0.3","294","1","294","1","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","4,4'-Sulfonyldiphenol-pyrazine (2/1)","","- C28 H24 N2 O8 S2 -","- C28 H24 N2 O8 S2 -","- C56 H48 N4 O16 S4 -","2","0.5","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0489","0.0356","","","","0.0966","","","","","","1.035","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002972","7.5765","0.001","23.9154","0.001","11.225","0.002","90","","105.921","0.01","90","","1955.9","0.5","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4,4'-Sulfonyldiphenol-4,4'-bipyridyl (1/1)","","- C22 H18 N2 O4 S -","- C22 H18 N2 O4 S -","- C88 H72 N8 O16 S4 -","4","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0667","0.0392","","","","0.0984","","","","","","1.053","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002973","7.3981","0.0008","12.7472","0.0015","13.0006","0.0013","115.037","0.008","102.398","0.01","94.239","0.01","1065.9","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'-Sulphonyldiphenol - trans-1,2-bis(4-pyridyl)ethylene (1/1)","","- C24 H20 N2 O4 S -","- C24 H20 N2 O4 S -","- C48 H40 N4 O8 S2 -","2","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0509","0.0357","","","","0.1002","","","","","","0.98","","","","has coordinates,has disorder,has Fobs","209626","2020-10-21","18:00:00",""
"2002974","7.7599","0.0009","12.4866","0.0016","12.914","0.002","114.003","0.014","104.694","0.014","93.69","0.013","1085.6","0.3","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'Sulfonyldiphenol‒1,2-bis(4-pyridyl)ethane (1/1)","","- C24 H22 N2 O4 S -","- C24 H22 N2 O4 S -","- C48 H44 N4 O8 S2 -","2","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0558","0.0418","","","","0.1225","","","","","","1.072","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002975","10.0292","0.001","15.579","0.002","15.0208","0.001","90","","105.47","0.001","90","","2261.9","0.4","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,4'-Sulfonyldiphenol‒4,4'-trimethylenedipyridine (1/1)","","- C25 H24 N2 O4 S -","- C25 H24 N2 O4 S -","- C100 H96 N8 O16 S4 -","4","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0692","0.0405","","","","0.1151","","","","","","1.039","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002976","12.2739","0.001","19.454","0.002","20.6251","0.0013","90","","90","","90","","4924.8","0.7","294","1","294","1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","4,4'-Sulfonyldiphenol-4,4'-trimethylenedipiperidine-water (2/2/1)","","- C25 H37 N2 O4.5 S -","- C25 H37 N2 O4.5 S -","- C200 H296 N16 O36 S8 -","8","2","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0769","0.0416","","","","0.1031","","","","","","1.031","","","","has coordinates","209626","2020-10-21","18:00:00",""
"2002977","13.0288","0.0017","12.1865","0.001","12.0778","0.0012","90","","105.199","0.009","90","","1850.6","0.3","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-Biphenol‒1,10-phenanthroline (1/1)","","- C24 H18 N2 O2 -","- C24 H18 N2 O2 -","- C96 H72 N8 O8 -","4","0.5","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0878","0.0334","","","","0.0989","","","","","","0.976","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002978","7.7342","0.0005","13.3624","0.0014","14.9843","0.0011","110.514","0.006","95.195","0.006","95.895","0.007","1429.3","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'-Thiodiphenol‒1,10-phenanthroline (1/2)","","- C36 H26 N4 O2 S -","- C36 H26 N4 O2 S -","- C72 H52 N8 O4 S2 -","2","1","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0648","0.0351","","","","0.1004","","","","","","1.035","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002979","15.8692","0.0016","24.3728","0.0017","13.0952","0.0009","90","","102.362","0.008","90","","4947.5","0.7","294","1","294","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4,4'-Sulfonyldiphenol‒1,10-phenanthroline (2/3)","","- C60 H44 N6 O8 S2 -","- C60 H44 N6 O8 S2 -","- C240 H176 N24 O32 S8 -","4","0.5","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0638","0.0408","","","","0.104","","","","","","1.034","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002980","22.811","0.003","22.029","0.003","10.7965","0.001","90","","90","","90","","5425.3","1.1","294","1","294","1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","1,1,1-Tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","","- C33 H30 N2 O4 -","- C33 H30 N2 O4 -","- C264 H240 N16 O32 -","8","1","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.1305","0.0388","","","","0.1075","","","","","","0.874","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002981","7.301","0.001","7.658","0.002","13.855","0.003","90","","90","","90","","774.6","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","(R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate","(R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate","","- C5 H11 N O6 -","- C5 H11 N O6 -","- C20 H44 N4 O24 -","4","1","CF0006","Rychlewska, Urszula; Szarecka, Agnieszka; Rychlewski, Jacek; Motała, Rafał","A mediated hydrogen bond in an α-hydroxycarboxyl group: X-ray structure of (<i>R</i>,<i>R</i>)-<i>N</i>-methyltartramic acid monohydrate and an <i>ab initio</i> study of model systems","Acta Crystallographica Section B","1999","55","4","617","625","10.1107/S0108768199005091","","","0.71073","MoKα","","0.0587","0.031","","0.0839","0.0737","","","","1.065","1.063","1.063","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002983","26.296","","26.296","","26.296","","90","","90","","90","","18183.1","","298","","","","","","","","","","","3","P a -3","-P 2ac 2ab 3","","","","","- O7 V2 Zr -","- O7 V2 Zr -","- O756 V216 Zr108 -","108","4.5","CR0528","Evans, J.S.O.; Hanson, J.C.; Sleight, A.W.","Room-Temperature Superstructure of ZrV~2~O~7~","Acta Crystallographica Section B","1998","54","6","705","713","10.1107/S0108768198000962","","","1.088","synchrotron","","","0.0366","","","0.0414","","","","","0.905","0.905","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002984","7.3091","0.0006","7.3091","0.0006","7.3091","0.0006","90","0.007","90","0.007","90","0.007","390.47","0.06","293","","293","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","cubic_Laves","","","- Fe2 Ho -","- Fe2 Ho -","- Fe16 Ho8 -","8","0.0416667","CR0535","Streltsov V. A.","Synchrotron X-ray analysis of the electron density in HoFe~2~","Acta Crystallographica Section B","1999","55","3","321","326","10.1107/S0108768198016759","","","0.75","xray_vertical_wiggler","","0.00956","0.00956","","0.01098","0.01098","","","","1.403","1.403","1.403","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002985","10.5","0.004","11.617","0.003","28.622","0.003","83.15","0.02","83.41","0.02","68.48","0.02","3215.2","1.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C17 H22 N2 O3 -","- C17 H22 N2 O3 -","- C136 H176 N16 O24 -","8","4","DE0004","Kálmán, A.; Argay, Gy.","Topological Description of Pseudosymmetries in <i>trans</i>-2,3,4,5,5a,6,7,8,9,9a-Decahydro-2-methyl-4-phenylaminocarbonylbenzo[<i>f</i>][1,4]oxazepin-3-one and Other Structures which Crystallize in Space Group <i>P</i>-1 with <i>Z</i> = 8","Acta Crystallographica Section B","1998","54","6","877","888","10.1107/S0108768198005114","","","1.5418","CuKα","","0.111","0.0457","","0.1631","0.1137","","","","1.038","0.978","0.978","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002986","23.048","0.007","34.383","0.006","11.992","0.006","90","","90","","90","","9503","6","175","","175","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","D20P","1:1 complex of (R)-2,3:4,5-bis[1,2-(3-phenylnaphtho)]-1,6,9,12,15,18-hexaoxacycloeicosa-2,4- diene with phenylglycinium methyl ester perchlorate","","- C51 H52 Cl N O13 -","- C51 H52 Cl N O13 -","- C408 H416 Cl8 N8 O104 -","8","2","FR0005","Cram, Donald J.; de Graaff, R. A. G.; Knobler, Carolyn B.; Lingenfelter, David S.; Maverick, Emily F.; Trueblood, Kenneth N.","Chiral recognition between host and guest: a binaphthyl-18-crown-6 host with <small>D</small>-phenylglycinium methyl ester perchlorate guest. A difficult structure solved with <i>CRUNCH</i>","Acta Crystallographica Section B","1999","55","3","432","440","10.1107/S0108768198013524","","","1.5418","CuKα","","0.0896","0.0793","","0.2247","0.2112","","","","1.003","1.01","1.01","","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2002987","8.054","0.001","8.054","0.001","6.805","0.003","90","","90","","90","","441.4","0.2","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In1.4 Se2 Tl0.6 -","- In1.4 Se2 Tl0.6 -","- In5.6 Se8 Tl2.4 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0798","0.0619","","","0.1242","0.1298","","","","","","1.221","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002988","8.056","0.001","8.056","0.001","6.826","0.002","90","","90","","90","","443","0.15","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In1.2 Se2 Tl0.8 -","- In1.2 Se2 Tl0.8 -","- In4.8 Se8 Tl3.2 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0495","0.0426","","","0.0942","0.0969","","","","","","1.172","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002989","8.057","0.001","8.057","0.001","6.83","0.001","90","","90","","90","","443.37","0.1","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In0.8 Se2 Tl1.2 -","- In0.8 Se2 Tl1.2 -","- In3.2 Se8 Tl4.8 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0998","0.087","","","0.2233","0.2332","","","","","","1.105","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002990","9.369","0.002","5.563","0.001","13.626","0.003","90","","92.36","0.03","90","","709.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-methyl-5-nitroaniline","","- C7 H8 N2 O2 -","- C7 H8 N2 O2 -","- C28 H32 N8 O8 -","4","1","HA0171","Ellena, Javier; Goeta, Andrés E.; Howard, Judith A. K.; Wilson, Chick C.; Autino, Juan C.; Punte, Graciela","Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K","Acta Crystallographica, Section B: Structural Science","1999","55","2","209","215","10.1107/S0108768198010349","","neutron","","neutron","","0.0669","0.0669","","0.1544","0.1544","","","","1.137","1.137","1.137","","","","","has coordinates","208974","2020-10-21","18:00:00",""
"2002991","5.289","0.0001","12.6877","0.0001","11.4872","0.0001","90","","95.8136","0.0005","90","","766.887","0.017","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-leucyl-L-valine methanol (1:1)","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C24 H52 N4 O8 -","2","1","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.1003","0.0656","","0.179","0.1584","","","","0.985","1.064","1.064","","","","","has coordinates,has disorder,has Fobs","208976","2020-10-21","18:00:00",""
"2002992","11.0112","0.0001","23.5186","0.0001","12.2636","0.0001","90","","90.0121","0.0008","90","","3175.88","0.04","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-leucyl-L-valine ethanol (1:1)","","- C13 H28 N2 O4 -","- C13 H28 N2 O4 -","- C104 H224 N16 O32 -","8","4","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.1004","0.0645","","0.1441","0.1249","","","","1.072","1.088","1.088","","","","","has coordinates,has Fobs","208976","2020-10-21","18:00:00",""
"2002993","5.1709","0.0001","14.6136","0.0002","22.423","0.0004","90","","90","","90","","1694.4","0.05","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-leucyl-L-valine 2-propanol (1:1)","","- C14 H30 N2 O4 -","- C14 H30 N2 O4 -","- C56 H120 N8 O16 -","4","1","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.0796","0.0559","","0.1358","0.1225","","","","1.106","1.14","1.14","","","","","has coordinates,has disorder,has Fobs","208976","2020-10-21","18:00:00",""
"2002994","6.585","","9.038","","15.205","","94.9","","95.74","","110","","839.138","","200","2","200","2","","","","","","","","4","P -1","-P 1","2","beta-co-(BEDT-TTF)2I3","beta-co-(bis(ethylenedithio)tetrathiafulvalene)2 triiodide","","- C10 H8 I1.5 S8 -","- C10 H8 I1.479 S8 -","- C20 H16 I2.958 S16 -","2","1","HA0183","Madsen, Dennis; Burghammer, Manfred; Fiedler, Stefan; Muller, Harald","The single-crystal structure of the organic superconductor β~CO~-(BEDT-TTF)~2~I~3~ from a powder grain","Acta Crystallographica Section B","1999","55","4","601","606","10.1107/S0108768199003468","","","0.6887","Synchrotron","","0.0462","0.0371","","","","0.0812","","","","","","1.076","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2002995","7.304","0.003","9.981","0.003","19.956","0.006","90","","90","","90","","1454.8","0.9","298","","298","2","","","","","","","","4","P c c a","-P 2a 2ac","54","","","","- C8 H18 Cd O11 -","- C8 H14 Cd O11 -","- C32 H56 Cd4 O44 -","4","0.5","HR0036","Michaelides, O. A.; Tsaousis, D.; Skoulika, S.; Raptopoulou, C. P.; Terzis, A.","An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H~2~O)~3~].4H~2~O","Acta Crystallographica Section B","1998","54","5","657","662","10.1107/S0108768197020107","","","0.71073","MoKα","","0.0303","0.0277","","0.0743","0.0716","","","","1.119","1.143","1.143","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002996","7.5355","0.0009","7.5355","0.0009","10.991","0.0014","90","","90","","90","","624.11","0.14","223","2","223","2","","","","","","","","5","P 42/n m c :1","P 4n 2n -1n","137","","Tetramethylammonium Sulfate","","- C8 H24 N2 O4 S -","- C8 H24 N2 O4 S -","- C16 H48 N4 O8 S2 -","2","0.125","JZ2003","Malchus, Michael; Jansen, Martin","Structural Investigations of the Phase Transitions of Tetramethylammonium Sulfate","Acta Crystallographica, Section B","1998","54","4","494","502","10.1107/S0108768197018351","","","0.7107","MoKα","","0.0407","0.0364","","0.0921","0.0888","","","","1.174","1.194","1.194","","","","","has coordinates","188597","2020-10-21","18:00:00",""
"2002997","10.8948","0.0009","10.8948","0.0009","10.789","0.002","90","","90","","90","","1280.6","0.3","293","2","293","2","","","","","","","","5","P 4/n b m :1","P 4 2 -1ab","125","","Tetramethylammonium Sulfate","","- C8 H24 N2 O4 S -","- C8 H24 N2 O4 S -","- C32 H96 N8 O16 S4 -","4","0.25","JZ2003","Malchus, Michael; Jansen, Martin","Structural Investigations of the Phase Transitions of Tetramethylammonium Sulfate","Acta Crystallographica Section B","1998","54","4","494","502","10.1107/S0108768197018351","","","0.7107","MoKα","","0.0786","0.0667","","0.1233","0.1181","","","","1.312","1.344","1.344","","","","","has coordinates","188597","2020-10-21","18:00:00",""
"2002998","12.623","0.002","12.623","0.002","26.325","0.005","90","","90","","120","","3632.7","1.1","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C57 H52 Cl O2 Os P3 -","- C57 H51 Cl O2 Os P3 -","- C171 H153 Cl3 O6 Os3 P9 -","3","1","JZ0004","Herbst-Irmer, Regine; Sheldrick, George M.","Refinement of Twinned Structures with <i>SHELXL</i>97","Acta Crystallographica Section B","1998","54","4","443","449","10.1107/S0108768197018454","","","0.71073","MoKα","","0.0589","0.0462","","","","0.1019","","","","","","1.067","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2002999","12.8417","0.0012","14.4195","0.0013","7.4622","0.0009","90","","90","","90","","1381.8","0.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","titanium(IV) oxide phosphate","Pentatitanium(IV)-tetroxide-tetrakis(phosphate)","","- O20 P4 Ti5 -","- O20 P4 Ti4.999 -","- O80 P16 Ti19.996 -","4","1","JZ0005","Glaum, Robert; Reinauer, Felix","Ideal and Real Structure of Ti~5~O~4~(PO~4~)~4~: X-ray and HRTEM Investigations","Acta Crystallographica Section B","1998","54","6","722","731","10.1107/S0108768198003590","","","0.71069","MoKα","","0.0569","0.0418","","0.143","0.1364","","","","1.112","1.213","1.213","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003000","8.075","0.002","8.871","0.002","11.606","0.002","72.69","0.03","80.07","0.03","71.84","0.03","751.3","0.3","153","2","153","2","","","","","","","","3","P 1","P 1","1","Emycin_E","","","- C19 H18 O4 -","- C19 H18 O4 -","- C38 H36 O8 -","2","2","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0779","0.0526","","","","0.1178","","","","","","1.033","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003001","7.796","0.002","7.914","0.002","22.243","0.002","90","","92.12","0.02","90","","1371.4","0.5","153","2","153","2","","","","","","","","4","P 1 21 1","P 2yb","4","Di-o-brominebenzoyl-Emycin_F","","","- C33 H24 Br2 O6 -","- C33 H24 Br2 O6 -","- C66 H48 Br4 O12 -","2","1","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0552","0.0418","","","","0.0966","","","","","","1.029","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003002","8.279","0.002","11.539","0.003","11.962","0.003","101.32","0.02","110.25","0.02","92.76","0.02","1042.9","0.5","153","2","153","2","","","","","","","","4","P 1","P 1","1","O-brominebenzoyl-Emycin_D","","","- C26 H19 Br O5 -","- C26 H19 Br O5 -","- C52 H38 Br2 O10 -","2","2","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0334","0.0307","","","","0.0892","","","","","","1.298","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003003","23.808","0.004","23.808","0.004","23.14","0.003","90","","90","","90","","13116","4","293","2","293","2","","","","","","","","3","P 4 21 2","P 4ab 2ab","90","gamma-Cyclodextrin methanol","","","?","- C48 H56 O53.28 -","- C288 H336 O319.68 -","6","0.75","KA0038","Steiner, T.; Saenger, W.","Channel-Type Crystal Packing in the Very Rare Space Group <i>P</i>42~1~2 with <i>Z</i>' = 3/4: Crystal Structure of the Complex γ-Cyclodextrin‒Methanol‒<i>n</i>-Hydrate","Acta Crystallographica Section B","1998","54","4","450","455","10.1107/S0108768197014547","","","1.54176","CuKα","","0.152","0.086","","0.2618","0.2201","","","","1.009","1.339","1.339","","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2003004","5.312","0.001","6.5557","0.0008","42.196","0.008","90","","90","","90","","1469.5","0.8","295","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- O80 P4 W24 -","- O80 P4 W24 -","- O80 P4 W24 -","1","0.25","","Roussel, P.; Mather, G.; Domengès, B.; Groult, D.; Labbé, P.","Structural Investigation of P~4~W~24~O~80~: A New Monophosphate Tungsten Bronze","Acta Crystallographica, Section B: Structural Science","1998","54","4","365","375","10.1107/s0108768197013785","","","0.71073","MoKα","","","0.0284","","","0.0272","","","","","1.8","1.8","","","","","has coordinates","206175","2020-10-21","18:00:00",""
"2003005","10.772","0.002","10.772","0.002","10.772","0.002","90","","90","","90","","1249.9","0.4","293","","293","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Ag7 P Se6 -","- Ag7 P Se6 -","- Ag28 P4 Se24 -","4","0.333333","LC0002","Evain, M.; Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.","Structures and Phase Transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) Argyrodite-Type Ionic Conductors. I. Ag~7~PSe~6~","Acta Crystallographica Section B","1998","54","4","376","383","10.1107/S0108768197019654","","","0.5609","AgK-L~2,3~","","","0.0267","","","0.0266","","","","","0.76","0.76","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003006","10.838","0.003","10.838","0.003","10.838","0.003","90","","90","","90","","1273.1","0.6","473","","473","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Ag7 P Se6 -","- Ag7.012 P Se6 -","- Ag28.048 P4 Se24 -","4","0.0416667","LC0002","Evain, M.; Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.","Structures and Phase Transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) Argyrodite-Type Ionic Conductors. I. Ag~7~PSe~6~","Acta Crystallographica Section B","1998","54","4","376","383","10.1107/S0108768197019654","","","0.5609","AgK-L~2,3~","","","0.0326","","","0.0372","","","","","1.4","1.4","","","","","has coordinates","198389","2020-10-21","18:00:00",""
"2003007","9.07","0.006","15","0.01","6.575","0.005","90","","90","","106.92","0.05","855.8","1.1","300","","","","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","thallium dideuterium phosphate","","- D2 O4 P Tl -","- D2 O4 P Tl -","- D16 O32 P8 Tl8 -","8","2","LC0004","Ríos, Susana; Paulus, Werner; Cousson, Alain; Quilichini, Marguerite; Heger, Gernot","Isotope Effect in TlH~2~PO~4~ and TlD~2~PO~4~","Acta Crystallographica Section B","1998","54","6","790","797","10.1107/S0108768198005254","","neutron","0.8308","neutron","","","0.04","","","0.038","","","","","1.2","1.2","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003008","10.386","0.001","10.386","0.001","11.742","0.002","90","","90","","90","","1266.6","0.4","","","9","1","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.5603","AgKα","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003009","10.42","0.004","10.42","0.004","11.784","0.008","90","","90","","90","","1279","1","","","28","5","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.394","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003010","10.42","0.004","10.42","0.004","11.784","0.008","90","","90","","90","","1279","1","","","28","5","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.394","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003011","10.386","0.001","10.386","0.001","11.742","0.002","90","","90","","90","","1266.6","0.4","","","","","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.5603","AgKα","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003012","12.646","0.001","12.646","0.001","3.9551","0.0002","90","","90","","90","","632.5","","790","","","","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- K Nb5 O15 Pb2 -","- K Nb5 O15 Pb3.1 -","- K2 Nb10 O30 Pb6.2 -","2","0.125","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","","1.39217","CuKβ","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003013","12.646","0.001","12.646","0.001","3.9551","0.0002","90","","90","","90","","632.5","","790","","","","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- K Nb5 O15 Pb2 -","- K Nb5 O15 Pb3.1 -","- K2 Nb10 O30 Pb6.2 -","2","0.125","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","neutron","1.985","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003014","17.779","0.002","18.015","0.002","3.9209","0.0004","90","","90","","90","","1255.82","","294","","","","","","","","","","","4","C m 2 m","C -2 -2","38","","","","- K Nb5 O15 Pb2 -","- K2 Nb5 O15 Pb4 -","- K8 Nb20 O60 Pb16 -","4","0.5","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","neutron","1.985","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003015","17.756","0.001","18.019","0.001","3.9141","0.0002","90","","90","","90","","1252.3","","81","","","","","","","","","","","4","C m 2 m","C -2 -2","38","","","","- K Nb5 O15 Pb2 -","- K2 Nb5 O15 Pb4 -","- K8 Nb20 O60 Pb16 -","4","0.5","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","","1.39217","CuKβ","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003016","14.005","0.008","13.697","0.006","15.755","0.008","90","","110.88","0.03","90","","2824","3","233","2","233","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C6 H14 I2 N2 O2 Zn -","- C5.81 H13.43 I2 N2 O2 Zn -","- C46.48 H107.44 I16 N16 O16 Zn8 -","8","1","MU0321","Edwards, R. A.; Easteal, A. J.; Gladkikh, O. P.; Robinson, W. T.; Turnbull, M. M.; Wilkins, C. J.","A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide Dimethylformamide Complex ZnI~2~(dmf)~2~","Acta Crystallographica Section B","1998","54","5","663","670","10.1107/S0108768198000536","","","0.71073","MoKα","","0.0766","0.049","","0.1183","0.1059","","","","1.081","1.153","1.153","","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2003017","13.819","0.003","13.543","0.003","15.559","0.005","90","","110.29","0.02","90","","2731.2","1.3","131","2","131","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H14 I2 N2 O2 Zn -","- C6 H14 I2 N2 O2 Zn -","- C48 H112 I16 N16 O16 Zn8 -","8","2","MU0321","Edwards, R. A.; Easteal, A. J.; Gladkikh, O. P.; Robinson, W. T.; Turnbull, M. M.; Wilkins, C. J.","A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide Dimethylformamide Complex ZnI~2~(dmf)~2~","Acta Crystallographica Section B","1998","54","5","663","670","10.1107/S0108768198000536","","","0.71073","MoKα","","0.0583","0.0389","","0.2139","0.1263","","","","1.122","1.118","1.118","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003018","5.941","0.003","10.08","0.003","8.282","0.002","90","","95.87","0.03","90","","493.4","0.3","293","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H6 N2 O2 -","- C4 H6 N2 O2 -","- C16 H24 N8 O8 -","4","1","MU0323","Lenstra; Bracke; Van Dijk; Maes; Vanhulle; Desseyn","Net Intensities: Accuracy Improvement Through a Bayesian Perspective on the Measuring Strategy and Their Persistent Lack of Precision. An Illustration","Acta Crystallographica Section B","1998","54","6","851","858","10.1107/S0108768198004637","","","0.71073","MoKα","","","0.034","","","0.037","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003019","7.858","0.003","14.442","0.002","16.807","0.003","90","","92.26","0.02","90","","1905.9","0.8","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C21 H15 Bi O6 -","- C42 H30 Bi2 O12 -","- C168 H120 Bi8 O48 -","4","1","MU0326","Rae, A. D.; Gainsford, G. J.; Kemmitt, T.","Disordered Structure of Polymeric Bismuth Tribenzoate, [Bi(C~6~H~5~COO)~3~]~<i>n~</i>","Acta Crystallographica Section B","1998","54","4","438","442","10.1107/S0108768197017862","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003020","12.532","","12.532","","12.717","","90","","90","","120","","1729.64","","","","","","","","","","","","","3","R 3","R 3","","","","","- B2 Ba O2 -","- B6 Ba3 O12 -","- B36 Ba18 O72 -","6","","MU0327","Xue, D. F.; Zhang, S. Y.","Structure and Non-linear Optical Properties of β -Barium Borate","Acta Crystallographica Section B","1998","54","5","652","656","10.1107/S0108768198004649","","","0.71","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003021","8.9346","0.0001","8.9346","0.0001","8.9346","0.0001","90","","90","","90","","713.22","","","","","","","","","","","","","5","I -4 3 m","I -4 2 3","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8.04 H7.92 O32 Si3.96 -","- Ca8 Ga8.04 H7.92 O32 Si3.96 -","1","0.0208333","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003022","8.9346","0.0002","8.9346","0.0002","8.9346","0.0002","90","","90","","90","","713.22","","","","","","","","","","","","","5","I -4","I -4","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","1","0.125","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003023","8.9345","0.0001","8.9345","0.0001","8.9345","0.0001","90","","90","","90","","713.2","","","","","","","","","","","","","5","I -4","I -4","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","1","0.125","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003024","12.083","0.004","18.854","0.006","10.76","0.003","90","","107.29","0.03","90","","2340.5","1.3","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","2-phenyl-4-hydroxyphthalazin-1-one","2,3-dihydro-2-phenyl-1,4-phthalazinedione","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C112 H80 N16 O16 -","8","2","MU1320","Becker, Dan; Botoshansky, Mark; Gasper, Noga; Herbstein, Frank H.; Karni, Miriam","2-Phenyl-4-hydroxyphthalazin-1-one: A Benzoannelated Derivative of Maleic Hydrazide","Acta Crystallographica Section B","1998","54","5","671","676","10.1107/S0108768197015760","","","0.71069","MoKα","","0.0802","0.05","","0.1324","0.1131","","","","1.009","1.072","1.072","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003025","7.14","0.03","8.05","0.04","7.84","0.04","90","","118.1","0.4","90","","398","4","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 Se -","- Fe O5 Se -","- Fe4 O20 Se4 -","4","0.5","NA0082","Aleksovska, S.; Petrusevski, V. M.; Soptrajanov, B.","Calculation of Structural Parameters in Isostructural Series: the Kieserite Group","Acta Crystallographica Section B","1998","54","5","564","567","10.1107/S0108768198000974","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003026","16.3224","0.0015","11.243","0.002","9.919","0.001","90","","115.972","0.011","90","","1636.4","0.4","150","","150","","","","","","","","","3","C 1 c 1","C -2yc","9","","Potassium disilicate","","- K2 O5 Si2 -","- K2 O5 Si2 -","- K24 O60 Si24 -","12","3","NA0083","de Jong, B. H. W. S.; Supèr, H. T. J.; Spek, A. L.; Veldman, N.; Nachtegaal, G.; Fischer, J. C.","Mixed Alkali Systems: Structure and ^29^Si MASNMR of Li~2~Si~2~O~5~ and K~2~Si~2~O~5~","Acta Crystallographica Section B","1998","54","5","568","577","10.1107/S0108768198001062","","","0.71073","MoKα","","0.038","0.038","","0.079","","0.079","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003027","5.807","0.002","14.582","0.007","4.773","0.003","90","","90","","90","","404.2","0.3","293","","293","","","","","","","","","3","C c c 2","C 2 -2c","37","","Lithium Disilicate","","- Li2 O5 Si2 -","- Li2 O5 Si2 -","- Li8 O20 Si8 -","4","0.5","NA0083","de Jong, B. H. W. S.; Supèr, H. T. J.; Spek, A. L.; Veldman, N.; Nachtegaal, G.; Fischer, J. C.","Mixed Alkali Systems: Structure and ^29^Si MASNMR of Li~2~Si~2~O~5~ and K~2~Si~2~O~5~","Acta Crystallographica Section B","1998","54","5","568","577","10.1107/S0108768198001062","","","0.71073","MoKα","","0.0464","0.045","","","","0.1138","","","","","","1.133","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003028","16.481","0.002","16.481","0.002","7.131","0.004","90","","90","","90","","1936.9","1.1","293","2","293","2","","","","","","","","3","I -4","I -4","82","","Tetrakis(p-ter-butylbenzyl)Zirconium","","- C44 H60 Zr -","- C44 H60 Zr -","- C88 H120 Zr2 -","2","0.25","NA0084","Tedesco, C.; Immirzi, A.; Proto, A.","Structures of Homoleptic Benzyl Derviatives of Zirconium","Acta Crystallographica Section B","1998","54","4","431","437","10.1107/S0108768197017771","","","0.71069","MoKα","","0.0561","0.033","","0.0919","0.0822","","","","1.017","1.053","1.053","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003029","16.387","0.001","20.022","0.001","13.758","0.006","90","","90","","90","","4514","2","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","Tetrakis(benzyl)Zirconium","","","- C28 H28 Zr -","- C28 H28 Zr -","- C224 H224 Zr8 -","8","1","NA0084","Tedesco, C.; Immirzi, A.; Proto, A.","Structures of Homoleptic Benzyl Derviatives of Zirconium","Acta Crystallographica Section B","1998","54","4","431","437","10.1107/S0108768197017771","","","0.71069","MoKα","","0.1634","0.0362","","0.2267","0.0969","","","","1.001","1.084","1.084","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003030","4.0246","0.0005","15.5147","0.0005","9.1453","0.0009","90","","101.23","0.01","90","","560.1","0.09","295","3","295","3","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","5,10-dimethyl-4,9-diazapyrene","","- C16 H12 N2 -","- C16 H12 N2 -","- C32 H24 N4 -","2","0.5","NA0085","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Piantanida, Ivo","Crystal and molecular structures of diazapyrenes and a study of π···π interactions","Acta Crystallographica Section B","1999","55","1","55","69","10.1107/S0108768198006557","","","1.54184","CuKα","","0.2272","0.0425","","0.4272","0.1281","","","","0.629","0.66","0.66","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003031","12.4968","0.0003","11.4751","0.0004","3.9615","0.0003","90","","96.8","0.01","90","","564.09","0.05","295","2","295","3","","","","","","","","3","C 1 2/m 1","-C 2y","12","","2,7-dimethyl-4,9-diazapyrene","","- C16 H12 N2 -","- C13 H11 N2 -","- C26 H22 N4 -","2","0.25","NA0085","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Piantanida, Ivo","Crystal and molecular structures of diazapyrenes and a study of π···π interactions","Acta Crystallographica Section B","1999","55","1","55","69","10.1107/S0108768198006557","","","1.54184","CuKα","","0.061","0.0405","","0.138","0.1237","","","","0.896","1.055","1.055","","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2003032","8.23","0.005","35.82","0.01","8.042","0.002","90","","103.11","0.03","90","","2309","1.7","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Z)-3-[3-(3,5-dichloro-2,4,6-trimethylphenyl)isoxazol-4-yl]but-2-enal (ethoxycarbonyl)hydrazone - ethyl acetate solvate","","- C20.36 H23.72 Cl2 N3 O3.68 -","- C20 H26 Cl2 N3 O3 -","- C80 H104 Cl8 N12 O12 -","4","1","NA0086","Pani, M.; Carnasciali, M. M.; Mugnoli, A.; Beltrame, P.; Cadoni, E.; Gelli, G.","Energetic Study of the Disordered Solvent in the Crystal Structure of an Isoxazole Derivative","Acta Crystallographica Section B","1998","54","6","872","876","10.1107/S0108768198003577","","","0.7107","MoKα","","","0.072","","","","0.228","","","","","","0.96","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003033","5.4514","0.0008","11.945","0.001","40.482","0.003","84.662","0.007","86.97","0.01","79.77","0.01","2581.1","0.5","243","","243","","","","","","","","","3","P -1","-P 1","2","tripalmitin","1,2,3-trihexadecanoyl-glycerol","","- C51 H98 O6 -","- C51 H98 O6 -","- C102 H196 O12 -","2","1","NA0087","A.J. van Langevelde","Structure of mono-acid even-numbered β-triacylglycerols","Acta Crystallographica Section B","1999","55","1","114","122","10.1107/S0108768198009392","","","1.5418","CuKα","","0.153","0.078","","0.1","0.071","","","","0.695","0.803","0.803","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003035","7.456","0.001","8.813","0.002","4.6806","0.0005","91.74","0.01","92.85","0.01","101.11","0.01","301.17","0.09","80","","","","","","","","","","","4","P -1","-P 1","2","","Ammonium Hydrogen Succinate","","- C4 H9 N O4 -","- C4 H9 N O4 -","- C8 H18 N2 O8 -","2","1","OA0011","Kashino, Setsuo; Taka, Jun-ichiro; Yoshida, Tadanori; Kubozono, Yoshihiro; Ishida, Hiroyuki; Maeda, Hironobu","Structure of Ammonium Hydrogen Succinate at 80 and 20 K","Acta Crystallographica Section B","1998","54","6","889","894","10.1107/S0108768198005448","","","0.71073","MoKα","","","0.035","","","","0.033","","","","","","1.77","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003036","7.46","0.001","8.805","0.002","4.6768","0.0005","91.84","0.01","92.73","0.01","101.2","0.01","300.74","0.09","20","","","","","","","","","","","4","P -1","-P 1","2","","Ammonium Hydrogen Succinate","","- C4 H9 N O4 -","- C4 H9 N O4 -","- C8 H18 N2 O8 -","2","1","OA0011","Kashino, Setsuo; Taka, Jun-ichiro; Yoshida, Tadanori; Kubozono, Yoshihiro; Ishida, Hiroyuki; Maeda, Hironobu","Structure of Ammonium Hydrogen Succinate at 80 and 20 K","Acta Crystallographica Section B","1998","54","6","889","894","10.1107/S0108768198005448","","","0.71073","MoKα","","","0.034","","","","0.034","","","","","","1.79","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003037","13.293","0.002","16.657","0.002","8.944","0.002","90","","93.09","0.01","90","","1977.5","0.6","297","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4,6-triisopropylbenzophenone","","- C22 H28 O -","- C22 H28 O -","- C88 H112 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.072","","","0.069","","","","","1.21","1.21","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003038","10.765","0.003","17.292","0.004","11.228","0.004","90","","91.61","0.03","90","","2089.2","1.1","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3'-methoxy-2,4,6-triisopropylbenzophenone","","- C23 H30 O2 -","- C23 H30 O2 -","- C92 H120 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.066","","","0.063","","","","","1.18","1.18","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003039","10.915","0.002","17.606","0.002","11.629","0.001","90","","108.49","0.01","90","","2119.4","0.5","293","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3'-chloroformyl-2,4,6-triisopropylbenzophenone","","- C23 H27 Cl O2 -","- C23 H27 Cl O2 -","- C92 H108 Cl4 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.074","","","0.073","","","","","1.32","1.32","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003040","11.274","0.001","13.348","0.002","14.786","0.001","90","","95.67","0.01","90","","2214.2","0.4","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3'-methoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C24 H30 O3 -","- C24 H30 O3 -","- C96 H120 O12 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.077","","","0.071","","","","","1.27","1.27","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003041","10.789","0.002","14.804","0.002","13.528","0.002","90","","104.62","0.01","90","","2090.7","0.6","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4'-methyl-2,4,6-triisopropylbenzophenone","","- C23 H30 O -","- C23 H30 O -","- C92 H120 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.074","","","0.07","","","","","1.23","1.23","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003042","10.033","0.002","22.856","0.002","11.227","0.001","90","","113.73","0.01","90","","2356.8","0.6","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4'-tert-butyl-2,4,6-triisopropylbenzophenone","","- C26 H36 O -","- C26 H36 O -","- C104 H144 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.081","","","0.075","","","","","1.33","1.33","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003043","9.312","0.002","12.005","0.002","18.804","0.002","90","","90","0.01","90","","2102.1","0.6","297","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","4'-methoxy-2,4,6-triisopropylbenzophenone","","- C23 H30 O2 -","- C23 H30 O2 -","- C92 H120 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.072","","","0.066","","","","","1.21","1.21","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003044","11.71","0.001","15.01","0.002","6.224","0.001","95.55","0.01","97.05","0.01","77.79","0.01","1058.3","0.2","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-carboxyl-2,4,6-triisopropylbenzophenone","","- C23 H28 O3 -","- C23 H28 O3 -","- C46 H56 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.068","","","0.064","","","","","1.08","1.08","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003045","17.466","0.002","20.537","0.002","11.749","0.002","90","","90","","90","","4214.4","1","293","","","","","","","","","","","4","P c a b","-P 2bc 2ac","61","","4'-chloroformyl-2,4,6-triisopropylbenzophenone","","- C23 H27 Cl O2 -","- C23 H27 Cl0.735 O2.562 -","- C184 H216 Cl5.88 O20.496 -","8","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.076","","","0.069","","","","","1.4","1.4","","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2003046","8.679","0.001","20.893","0.003","6.16","0.001","93.96","0.02","103.14","0.02","78.22","0.01","1064.5","0.3","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-methoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C24 H30 O3 -","- C24 H30 O3 -","- C48 H60 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.052","","","0.056","","","","","1.05","1.05","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003047","10.83","0.002","12.717","0.002","9.379","0.001","104.53","0.01","99.15","0.01","105.14","0.01","1171.6","0.3","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-ethoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C25 H32 O3 -","- C25 H32 O3 -","- C50 H64 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.068","","","0.072","","","","","1.16","1.16","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003048","10.798","0.003","30.042","0.003","9.407","0.003","90","","90","","90","","3051.6","1.3","293","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,4,6-Triisopropyl-4'-(S)-phenylalaninocarbonylbenzophenone Methyl Ester","","- C33 H39 N O4 -","- C33 H39 N O4 -","- C132 H156 N4 O16 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.08","","","0.07","","","","","1.34","1.34","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003049","11.525","0.009","28.238","0.011","9.317","0.008","90","","90","","90","","3032","4","298","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,4-diisopropyl-1-{4'-(S)-phenylalaninocarbonylphenyl}-2,2-dimethyl- 1,2-dihydrobenzocyclobuten-1-ol Methyl Ester","","- C33 H39 N O4 -","- C33 H39 N O4 -","- C132 H156 N4 O16 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.077","","","0.066","","","","","1.31","1.31","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003050","11.691","0.002","17.51","0.003","10.683","0.002","90","","90","","90","","2186.9","0.7","293","","","","","","","","","","","3","P 21 n b","P -2bc 2a","33","","2,4-diisopropyl-1-(3'-methoxycarbonylphenyl)-2,2-dimethyl- 1,2-dihydrobenzocyclobuten-1-ol","","- C24 H30 O3 -","- C24 H30 O3 -","- C96 H120 O12 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.049","","","0.047","","","","","1.16","1.16","","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2003051","3.877","0.004","15.6","0.01","9.375","0.006","90","","98.45","0.07","90","","560.9","0.8","150","","150","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","OA0014","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental charge density and electrostatic potential in nicotinamide","Acta Crystallographica Section B","1999","55","1","78","84","10.1107/S0108768198007848","","","0.71073","MoKα","","","0.054","","","0.056","","","","","0.29","0.29","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003052","3.975","0.005","15.632","0.008","9.422","0.004","90","","99.03","0.07","90","","578.2","","295","","295","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental Charge Density and Electrostatic Potential in Nicotinamide","Acta Crystallographica, Section B","1999","55","","78","84","","","","0.71073","MoKα","","","0.057","","","0.066","","","","","0.4","0.4","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003053","3.975","0.005","15.632","0.008","9.422","0.004","90","","99.03","0.07","90","","578.2","","295","","295","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental Charge Density and Electrostatic Potential in Nicotinamide","Acta Crystallographica, Section B","1999","55","","78","84","","","neutron","1.005","neutron","","","0.06","","","0.068","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003054","10.125","0.003","11.133","0.002","15.014","0.002","73.78","0.01","71.68","0.01","68.87","0.02","1472","0.6","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H40 Co K N12 O4 -","- C18 H40 Co K N12 O4 -","- C36 H80 Co2 K2 N24 O8 -","2","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.0964","0.0592","","0.0745","0.0667","","","","","1.38","1.38","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003055","10.675","0.002","10.516","0.002","21.051","0.004","90","","91.89","0.03","90","","2361.9","0.8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 Co K N10 -","- C18 H30 Co K N10 -","- C72 H120 Co4 K4 N40 -","4","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.107","0.0489","","0.0625","0.0582","","","","","1.62","1.62","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003056","7.635","0.002","8.202","0.005","9.442","0.003","109.08","0.01","103.46","0.01","107.03","0.01","497.7","0.4","293","2","293","2","","","","","","","","5","P 1","P 1","1","","","","- C14 H27 Co N10 O2 -","- C14 H22 Co N10 O2 -","- C14 H22 Co N10 O2 -","1","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.0802","0.0614","","0.082","0.0741","","","","","1.37","1.37","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003057","8.507","0.003","10.613","0.004","12.457","0.003","80.05","0.03","71.38","0.02","76.69","0.03","1031.2","0.6","295","","295","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H21 O6 P -","- C26 H24 O6 P -","- C52 H48 O12 P2 -","2","1","OA0018","Cho, Ching-Sheng; Dr Liau, Wen-Bin; Dr Chen, Leo-Wang","Single-crystal structure analysis of a novel aryl phosphinate diglycidyl ether","Acta Crystallographica Section B","1999","55","4","525","529","10.1107/S010876819900018X","","","0.71073","MolybdenumKα","","0.063","0.063","","0.057","0.057","","","","","1.48","1.48","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003058","20.0097","0.0013","15.249","0.002","10.4168","0.0018","90","","90","","90","","3178.5","0.7","296","2","296","","","","","","","","","5","P b c a","-P 2ac 2ab","61","F-TEMPO","4-(4-fluorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 F N2 O -","- C16 H22 F N2 O -","- C128 H176 F8 N16 O8 -","8","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.103","0.0425","","","","0.1397","","","","","","0.989","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003059","10.98","0.004","38.914","0.004","8.358","0.004","90","","103.88","0.03","90","","3467","2","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","I-TEMPO(b)","4-(4-iodophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 I N2 O -","- C16 H22 I N2 O -","- C128 H176 I8 N16 O8 -","8","2","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0766","0.037","","","","0.107","","","","","","1.029","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003060","7.977","0.006","20.158","0.007","11.383","0.009","90","","125.95","0.06","90","","1482","2","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Py-TEMPO","4-(4-pyridyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C15 H22 N3 O -","- C15 H22 N3 O -","- C60 H88 N12 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0621","0.0407","","","","0.1204","","","","","","1.001","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003061","14.035","0.003","22.964","0.003","10.71","0.002","90","","90","","90","","3451.8","1.1","295","","295","","","","","","","","","5","P b c a","-P 2ac 2ab","61","3,5-diCl-TEMPO","4-(3,5-dichlorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H21 Cl2 N2 O -","- C16 H21 Cl2 N2 O -","- C128 H168 Cl16 N16 O8 -","8","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1287","0.0491","","","","0.1233","","","","","","0.996","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003062","5.8845","0.0019","24.417","0.002","11.397","0.002","90","","104.09","0.02","90","","1588.3","0.6","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Cl-TEMPO","4-(4-chlorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 Cl N2 O -","- C16 H22 Cl N2 O -","- C64 H88 Cl4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0798","0.0399","","","","0.1186","","","","","","0.993","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003063","7.541","0.001","20.848","0.003","10.591","0.001","90","","91.56","0.01","90","","1664.4","0.4","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Br-TEMPO","4-(4-bromophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 Br N2 O -","- C16 H22 Br N2 O -","- C64 H88 Br4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1421","0.0462","","","","0.0982","","","","","","0.97","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003064","5.889","0.004","25.851","0.003","11.322","0.003","90","","105.27","0.03","90","","1662.8","1.3","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","I-TEMPO(a)","4-(4-iodophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 I N2 O -","- C16 H22 I N2 O -","- C64 H88 I4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.071","0.0329","","","","0.0945","","","","","","0.992","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003065","5.955","0.001","28.488","0.005","11.796","0.002","90","","106.72","0.02","90","","1916.5","0.6","296","","296","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","biPh-TEMPO","4-(biphenyl-4-yl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C22 H27 N2 O -","- C22 H27 N2 O -","- C88 H108 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1175","0.0624","","","","0.1817","","","","","","0.981","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003066","12.0062","0.0005","12.0062","0.0005","12.0062","0.0005","90","","90","","90","","1730.68","0.12","296","","","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Al5 O12 Y3 -","- Al5 O12 Y3 -","- Al40 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.029","","","0.026","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003067","12.0432","0.0007","12.0432","0.0007","12.0432","0.0007","90","","90","","90","","1746.73","0.18","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al4 Ga O12 Y3 -","- Al4.002 Ga0.998 O12 Y3 -","- Al32.016 Ga7.984 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.022","","","0.016","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003068","12.0926","0.0009","12.0926","0.0009","12.0926","0.0009","90","","90","","90","","1768.3","0.2","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al3 Ga2 O12 Y3 -","- Al2.999 Ga2.001 O12 Y3 -","- Al23.992 Ga16.008 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.018","","","0.017","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003069","12.1552","0.0006","12.1552","0.0006","12.1552","0.0006","90","","90","","90","","1795.92","0.15","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al2 Ga3 O12 Y3 -","- Al2.001 Ga2.999 O12 Y3 -","- Al16.008 Ga23.992 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.018","","","0.013","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003070","12.2123","0.0008","12.2123","0.0008","12.2123","0.0008","90","","90","","90","","1821.3","0.2","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al Ga4 O12 Y3 -","- Al0.999 Ga4.001 O12 Y3 -","- Al7.992 Ga32.008 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.014","","","0.009","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003071","5.8884","0.0019","11.771","0.004","8.226","0.003","90","","90","","90","","570.2","0.3","300","","","","","","","","","","","3","P b a m","-P 2 2ab","","","","","- O3 Pb Zr -","- O3 Pb Zr -","- O24 Pb8 Zr8 -","8","1","OH0059","Yamasaki, K.; Soejima, Y.","Superstructure Determination of PbZrO~3~","Acta Crystallographica Section B","1998","54","5","524","530","10.1107/S0108768197018466","","","0.35","synchrotron","","","0.047","","","0.045","","","","","0.06","0.06","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003072","13","0.004","29.1","0.004","11.6","0.004","90","","90","","90","","4388","2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","geraniin","","","- C41 H42 O34 -","- C41 H42 O34 -","- C164 H168 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","0.86","synchrotron","","0.0614","0.0557","","0.1599","0.1535","","","","1.046","1.074","1.074","","","","","has coordinates","288306","2023-12-14","12:32:33",""
"2003073","12.96","0.002","29.11","0.002","11.51","0.002","90","","90","","90","","4342.3","1.1","120","2","120","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","geraniin","","","- C41 H42 O34 -","- C41 H42 O34 -","- C164 H168 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","0.928","synchrotron","","0.0439","0.0379","","0.143","0.0978","","","","1.071","1.032","1.032","","","","","has coordinates","288306","2023-12-14","12:32:43",""
"2003074","13.055","0.002","29.139","0.004","11.576","0.001","90","","90","","90","","4403.6","1","295","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C41 H42 O34 -","- C41 H29 O34 -","- C164 H116 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","1.5418","CuKα","","","0.046","","","0.064","","","","","1.25","1.25","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003075","12.94","0.003","18.06","0.002","22.544","0.011","90","","96.29","0.02","90","","5237","3","132","2","132","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Tetrakis(2,2'-bipyridine)bis(mu-oxo)dimanganese(3+) hexanitratocerate(3-) pentahydrate","","- C40 H42 Ce Mn2 N14 O25 -","- C40 H42 Ce Mn2 N14 O25 -","- C160 H168 Ce4 Mn8 N56 O100 -","4","0.5","OS0004","D. Ramalakshmi; M. V. Rajasekharan","Crystallographic disorder in mixed-valent dioxo-bridged Mn^III,IV^ complexes. [Mn~2~O~2~(bpy)~4~][Ce(NO~3~)~6~].5H~2~O","Acta Crystallographica Section B","1999","55","2","186","191","10.1107/S0108768198011586","","","0.71073","MoKα","","0.0539","0.0358","","0.0947","0.0783","","","","1.105","1.136","1.136","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003076","34.005","0.003","7.6024","0.0004","6.6358","0.0005","90.086","0.006","109.127","0.006","90.043","0.006","1620.8","0.2","293","","293","","","","","","","","","3","C 1","C 1","1","","bismuth tantalum oxide","","- Bi7 O18 Ta3 -","- Bi7 O18 Ta3 -","- Bi28 O72 Ta12 -","4","","OS0006","Ling, C. D.; Schmid, S.; Withers, R. L.; Thompson, J. G.; Ishizawa, N.; Kishimoto, S","Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~","Acta Crystallographica Section B","1999","55","2","157","164","10.1107/S0108768198011148","","","0.958","synchrotron","","0.05","0.0386","","","0.0337","","","","","1.249","1.249","","","","","has coordinates","209123","2020-10-21","18:00:00",""
"2003077","34.0084","0.0009","7.6069","0.0002","6.63644","0.00017","90","","109.238","0.0011","90","","1620.97","0.07","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","bismuth tantalum oxide","","- Bi7 O18 Ta3 -","- Bi7 O18 Ta3 -","- Bi28 O72 Ta12 -","4","0.5","OS0006","Ling, C. D.; Schmid, S.; Withers, R. L.; Thompson, J. G.; Ishizawa, N.; Kishimoto, S","Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~","Acta Crystallographica Section B","1999","55","2","157","164","10.1107/S0108768198011148","","neutron","","neutron","","","","","","","","","","5.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003078","12.934","0.003","14.748","0.003","15.858","0.003","90","","90","","90","","3024.9","1.1","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium iodide","","- C19 H9 I O3 -","- C19 H9 I O3 -","- C152 H72 I8 O24 -","8","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0496","0.0438","","","","0.1104","","","","","","1.196","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003079","12.817","0.003","15.196","0.003","15.396","0.003","90","","90","","90","","2998.6","1.1","120","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium tetrafluoroborate","","- C19 H9 B F4 O3 -","- C19 H9 B F4 O3 -","- C152 H72 B8 F32 O24 -","8","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.059","0.0437","","","","0.1239","","","","","","1.031","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003080","13.55","0.003","15.807","0.003","32.201","0.006","90","","90","","90","","6897","2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluoroarsenate","","- C19 H9 As F6 O3 -","- C19 H9 As F6 O3 -","- C304 H144 As16 F96 O48 -","16","2","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0967","0.0572","","","","0.1779","","","","","","1.068","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003081","12.946","0.002","12.946","0.002","16.806","0.003","90","","90","","120","","2439.3","0.7","120","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0336","0.0261","","","","0.0819","","","","","","1.047","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003082","6.496","0.0013","7.653","0.0015","33.039","0.007","90","","91.95","0.03","90","","1641.5","0.6","120","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium nitratehydrogennitrate","","- C19 H10 N2 O9 -","- C19 H10 N2 O9 -","- C76 H40 N8 O36 -","4","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0852","0.0425","","","","0.1134","","","","","","1.002","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003083","15.771","0.003","15.473","0.003","15.332","0.003","90","","115.7","0.03","90","","3371.3","1.4","120","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium trifluoromethanesulphonate","","- C20 H9 F3 O6 S -","- C20 H9 F3 O6 S -","- C160 H72 F24 O48 S8 -","8","2","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0394","0.0315","","","","0.0889","","","","","","1.022","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003084","18.205","0.004","13.54","0.003","18.679","0.004","90","","97.93","0.03","90","","4560.3","1.8","120","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate","","- C38 H18 Cl14 Mo6 O6 -","- C38 H18 Cl14 Mo6 O6 -","- C152 H72 Cl56 Mo24 O24 -","4","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0288","0.0221","","","","0.0563","","","","","","1.094","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003085","8.63","0.0017","8.968","0.0018","9.876","0.002","97.91","0.03","102.37","0.03","108.61","0.03","689.8","0.3","120","2","293","2","","","","","","","","4","P -1","-P 1","2","","Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) dithionate","","- C38 H18 O12 S2 -","- C38 H18 O12 S2 -","- C38 H18 O12 S2 -","1","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0375","0.0323","","","","0.0923","","","","","","1.024","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003086","12.085","0.002","11.347","0.002","22.93","0.005","90","","102.87","0.03","90","","3065.4","1.1","120","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium hexafluorophosphate acetonitrile","","- C33 H36 F6 N O3 P -","- C33 H36.009 F6 N O3 P -","- C132 H144.036 F24 N4 O12 P4 -","4","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0484","0.0364","","","","0.0997","","","","","","1.043","","","","has coordinates,has disorder","208975","2020-10-21","18:00:00",""
"2003087","17.157","0.003","11.13","0.002","18.456","0.004","90","","96.4","0.03","90","","3502.3","1.2","120","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate","","- C62 H66 Cl14 Mo6 O6 -","- C62 H66 Cl14 Mo6 O6 -","- C124 H132 Cl28 Mo12 O12 -","2","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0294","0.0234","","","","0.0582","","","","","","1.097","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003088","12.964","0.002","12.964","0.002","16.813","0.003","90","","90","","120","","2447.1","0.7","160","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0462","0.031","","","","0.0902","","","","","","1.036","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003089","12.997","0.002","12.997","0.002","16.843","0.003","90","","90","","120","","2464","0.7","198","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0585","0.0333","","","","0.0988","","","","","","1.06","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003090","13.015","0.002","13.015","0.002","16.859","0.003","90","","90","","120","","2473.2","0.7","220","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0593","0.0325","","","","0.0993","","","","","","1.022","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003091","13.04","0.002","13.04","0.002","16.884","0.003","90","","90","","120","","2486.3","0.7","243","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0638","0.0296","","","","0.0953","","","","","","0.948","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003092","13.067","0.002","13.067","0.002","16.91","0.003","90","","90","","120","","2500.5","0.7","268","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0758","0.0371","","","","0.1124","","","","","","1.067","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003093","13.094","0.002","13.094","0.002","16.937","0.003","90","","90","","120","","2514.8","0.7","293","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0851","0.0344","","","","0.1106","","","","","","1.001","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003094","13.111","0.002","13.111","0.002","16.953","0.003","90","","90","","120","","2523.8","0.7","313","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0863","0.0363","","","","0.1095","","","","","","1.054","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003095","13.131","0.002","13.131","0.002","16.97","0.003","90","","90","","120","","2534","0.7","338","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.1019","0.0365","","","","0.1137","","","","","","1.049","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003096","13.181","0.002","13.181","0.002","17.025","0.003","90","","90","","120","","2561.6","0.7","373","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.1208","0.042","","","","0.1276","","","","","","1.093","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003097","9.567","0.001","9.567","0.001","20.754","0.002","90","","90","","120","","1645.1","0.3","293","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca15 I O37 P9 -","- Ca15 I1.048 O36.98 P9 -","- Ca30 I2.096 O73.96 P18 -","2","0.166667","OS0009","Alberius Henning, Peter; Lidin, Sven; Petříček, Vačlav","Iodo-oxyapatite, the first example from a new class of modulated apatites","Acta Crystallographica Section B","1999","55","2","165","169","10.1107/S0108768198012312","","","0.7107","MoKα","","0.0937","0.0452","","0.0545","0.0459","","","","1.01","1.29","1.29","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003098","9.8944","0.0002","4.7425","0.0001","12.9045","0.0002","90","","93.374","0.001","90","","604.48","0.02","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Alanine","","- C9 H20 N2 O4 -","- C9 H20 N2 O4 -","- C18 H40 N4 O8 -","2","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0885","0.0612","","0.1697","0.1548","","","","1.004","1.084","1.084","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003099","26.9873","0.0006","4.7471","0.0001","9.9652","0.0002","90","","94.546","0.001","90","","1272.64","0.05","170","2","170","2","","","","","","","","4","C 1 2 1","C 2y","5","","L-Isoleucine:D-aminobutyric acid","","- C10 H22 N2 O4 -","- C10 H22 N2 O4 -","- C40 H88 N8 O16 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0428","0.0385","","0.1043","0.0995","","","","1.085","1.073","1.073","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003100","29.0557","0.0007","4.7551","0.0001","9.9398","0.0002","90","","101.358","0.001","90","","1346.42","0.05","150","2","150","2","","","","","","","","4","C 1 2 1","C 2y","5","","L-Isoleucine:D-Norvaline","","- C11 H24 N2 O4 -","- C11 H24 N2 O4 -","- C44 H96 N8 O16 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0364","0.0349","","0.0971","0.0946","","","","1.093","1.079","1.079","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003101","10.012","0.002","4.7227","0.0009","30.335","0.006","90","","98.38","0.03","90","","1419","0.5","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Norleucine","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C48 H104 N8 O16 -","4","2","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0621","0.0482","","0.1183","0.1109","","","","1.119","1.143","1.143","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003102","31.7681","0.0003","4.717","0.0001","10.0043","0.0001","90","","105.914","0.001","90","","1441.69","0.04","150","2","150","2","","","","","","","","5","C 1 2 1","C 2y","5","","L-Isoleucine:D-Methionine","","- C11 H24 N2 O4 S -","- C11 H24 N2 O4 S -","- C44 H96 N8 O16 S4 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0606","0.0419","","0.1028","0.0931","","","","1.075","1.088","1.088","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003103","5.2528","0.0001","23.9809","0.0006","5.42","0.0001","90","","110.42","0.001","90","","639.84","0.02","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Valine","","- C11 H24 N2 O4 -","- C11 H24 N2 O4 -","- C22 H48 N4 O8 -","2","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0532","0.0458","","0.1114","0.1066","","","","1.14","1.145","1.145","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003104","5.1933","0.0003","5.4064","0.0003","13.6968","0.0007","91.516","0.002","98.603","0.002","110.376","0.002","355.16","0.03","150","2","150","2","","","","","","","","4","P 1","P 1","1","","L-Isoleucine:D-Leucine","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","1","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0665","0.0526","","0.134","0.1181","","","","1.119","1.059","1.059","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003105","8.71083","0.00004","8.71083","","17.32202","0.0001","90","","90","","90","","1314.37","0.01","293","","293","","","","","","","","","3","I 4/m","-I 4","87","","bismuth tungsten oxide","","- Bi14 O24 W -","- Bi14 O24 W -","- Bi28 O48 W2 -","2","0.125","OS0017","Ling, C. D.; Withers, R. L.; Thompson, J. G.; Schmid, S.","Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder diffraction data","Acta Crystallographica Section B","1999","55","3","306","312","10.1107/S0108768198014086","","neutron","","neutron","","","","","","","","","","2.71","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003106","8.70839","0.00004","8.70839","","17.31634","0.00014","90","","90","","90","","1313.2","0.012","293","","293","","","","","","","","","3","I 4/m","-I 4","87","","bismuth tungsten oxide","","- Bi14 Mo O24 -","- Bi14 Mo O24 -","- Bi28 Mo2 O48 -","2","0.125","OS0017","Ling, C. D.; Withers, R. L.; Thompson, J. G.; Schmid, S.","Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder diffraction data","Acta Crystallographica Section B","1999","55","3","306","312","10.1107/S0108768198014086","","neutron","","neutron","","","","","","","","","","2.59","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003108","9.8136","0.0009","7.6018","0.0006","13.4201","0.0009","90","","90","","90","","1001.15","0.14","295","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl16 Cs8 Hg4 -","4","0.5","SE0229","Bagautdinov, B.; Luedecke, J.; Schneider, M.; van Smaalen, S.","Disorder in the Crystal Structure of Cs~2~HgCl~4~ Studied by the Maximum Entropy Method","Acta Crystallographica Section B","1998","54","5","626","634","10.1107/S010876819800233X","","","0.71073","MoKα","","","0.032","","","0.031","","","","","1.93","1.93","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003109","14.7711","0.0005","14.7711","0.0005","3.82206","0.00006","90","","90","","120","","722.19","0.04","293","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","","","- C10 H15 Li -","- C7.998 Li -","- C23.994 Li3 -","3","0.166667","SE0236","Robert E. Dinnebier","Disorder determined by high-resolution powder diffraction: structure of pentamethylcyclopentadienyllithium","Acta Crystallographica Section B","1999","55","1","35","44","10.1107/S0108768198007009","","","0.84979","synchrotron","","","","","","","","","","","","","","","","","has coordinates","208817","2020-10-21","18:00:00",""
"2003110","5.8907","0.0007","26.071","0.002","11.8868","0.0011","90","","106.118","0.009","90","","1753.8","0.3","258","1","258","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1:1 adduct of hexamethylenetetramine and azelaic acid","","","- C15 H28 N4 O4 -","- C15 H28 N4 O4 -","- C60 H112 N16 O16 -","4","1","SE0259","Marc Hostettler; Henrik Birkedal; Manual Gardon; Gervais Chapuis; Dieter Schwarzenbach; Michel Bonin","Phase-transition-induced twinning in the 1:1 adduct of hexamethylenetetramine and azelaic acid","Acta Crystallographica Section B","1999","55","3","448","458","10.1107/S0108768198017200","","","0.71073","MoKα","","0.0469","0.0469","","","","0.1364","","","","","","1.15","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003111","4.6511","0.0008","8.802","0.001","8.402","0.001","90","","90","","90","","343.97","0.08","293","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","","","- Al2 F2 O4 Si -","- Al2 F2 O4 Si -","- Al8 F8 O16 Si4 -","4","0.5","SH0101","Ivanov, Yu.V.; Belokoneva, E.L.; Protas, J.; Hansen, N.K.; Tsirelson, V.G.","Multipole Analysis of the Electron Density in Topaz Using X-ray Diffraction Data","Acta Crystallographica Section B","1998","54","6","774","781","10.1107/S0108768198004108","","","0.71069","MoKα","","","0.0091","","","0.011","","","","","1.13","1.13","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003112","5.589","0.0005","5.589","0.0005","4.6947","0.0004","90","","90","","90","","146.65","0.02","148","","","","","","","","","","","4","P -4 21 m","P -4 2ab","","","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","SH0102","Zavodnik, Valery; Stash, Adam; Tsirelson, Vladimir; de Vries, Roelof; Feil, Dirk","Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results","Acta Crystallographica Section B","1999","55","1","45","54","10.1107/S0108768198005746","","","0.7069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003113","9.9645","0.0004","7.1801","0.0003","7.8897","0.0003","90","","96.243","0.003","90","","561.13","0.04","","","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C H8 N O4 P -","- C H8 N O4 P -","- C4 H32 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","187339","2020-10-21","18:00:00",""
"2003114","12.6453","0.0004","7.1502","0.0002","7.9738","0.0002","90","","108.875","0.002","90","","682.19","0.03","","","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2 H10 N O4 P -","- C2 H10 N O4 P -","- C8 H40 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","187339","2020-10-21","18:00:00",""
"2003115","6.2475","0.0002","29.3825","0.0006","4.6305","0.0001","90","","100.904","0.002","90","","834.66","0.04","","","293","2","","","","","","","","5","A 1 n 1","A -2yab","9","","","","- C3 H12 N O4 P -","- C3 H12 N O4 P -","- C12 H48 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","198390","2020-10-21","18:00:00",""
"2003116","3.6097","0.0004","18.632","0.002","7.289","0.001","90","","90","","90","","490.23","0.1","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","1","0.125","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0652","0.0501","","0.133","0.0682","","","","3.614","3.746","3.746","","","","","has coordinates","175462","2020-10-21","18:00:00",""
"2003117","3.6097","0.0004","18.632","0.002","7.289","0.001","90","","90","","90","","490.23","0.1","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","1","0.125","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0427","0.031","","0.0632","0.0606","","","","1.287","1.28","1.28","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003118","14.578","0.002","7.2194","0.0008","10.004","0.002","90","","111.36","0.05","90","","980.5","0.3","293","2","293","2","","","","","","","","3","C 1 m 1","C -2y","8","B-Er10Ru10C19","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C38 Er20 Ru20 -","2","0.5","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0844","0.0604","","0.162","0.144","","","","1.049","1.053","1.053","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2003119","37.264","0.004","7.219","0.002","14.578","0.002","90","","90","","90","","3921.6","1.3","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19.5695 Er10.3 Ru10.206 -","- C156.556 Er82.4 Ru81.648 -","8","1","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.1218","0.0745","","0.0285","0.0271","","","","4.819","5.992","5.992","","","","","has coordinates,has disorder","277834","2022-09-14","16:39:43",""
"2003120","7.348","0.001","7.348","0.001","7.274","0.008","90","","90","","120","","340.1","0.4","291","","291","","","","","","","","","3","R -3 :H","-R 3","148","","potassium hexafluoroarsenate","","- As F6 K -","- As F6 K -","- As3 F18 K3 -","3","0.166667","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","0.024","0.024","","0.031","0.031","","","","","1.82","1.82","","","","","has coordinates","198391","2020-10-21","18:00:00",""
"2003121","9.391","0.002","11.336","0.003","28.173","0.008","90","","90","","90","","2999.2","1.3","291","","291","","","","","","","","","5","P n a b","-P 2bc 2n","60","","potassium hydroxopentafluoroarsenate","","- As F5 H K O -","- As F5 H K O -","- As24 F120 H24 K24 O24 -","24","3","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","0.08","0.047","","0.085","0.077","","","","","1.55","1.55","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003122","4.818","0.001","16.001","0.004","6.374","0.002","90","","99.36","0.02","90","","484.8","0.2","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- As F4 H2 K O2 -","- As F4 H2 K O2 -","- As4 F16 H8 K4 O8 -","4","0.5","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","","","","","","","","","","","","","","","","has coordinates","189208","2020-10-21","18:00:00",""
"2003123","18.489","0.002","18.959","0.002","6.519","0.001","90","","90.611","0.013","90","","2284.8","0.5","293","2","","","","","","","","","","5","F 1 d 1","","","","","","- Al2 Ca H6 O13 Si3 -","- Al2 Ca H6 O13 Si3 -","- Al16 Ca8 H48 O104 Si24 -","8","","","Kuntzinger, Sandrine; Ghermani, Nour Eddine; Dusausoy, Yves; Lecomte, Claude","Distribution and Topology of the Electron Density in an Aluminosilicate Compound From High Resolution X-Ray Diffraction Data : The Case of Scolecite","Acta Crystallographica, Section B","1998","54","","819","833","","","","0.5609","AgKα","","","0.0265","","","","0.0237","","","","","","0.85","","","","has coordinates","277835","2022-09-14","16:54:50",""
"2003124","5.5887","0.0005","7.7619","0.0005","5.4489","0.0005","90","0.007","90","0.007","90","0.007","236.37","0.03","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Fe Nd O3 -","- Fe Nd O3 -","- Fe4 Nd4 O12 -","4","0.5","SH0113","Streltsov, V. A.; Ishizawa, N.","Synchrotron X-ray study of the electron density in <i>R</i>FeO~3~ (<i>R</i> = Nd, Dy)","Acta Crystallographica Section B","1999","55","1","1","7","10.1107/S0108768198005400","","","0.84","xray_vertical_wiggler","","0.03","0.029","","0.033","0.033","","","","2.491","2.509","2.509","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003125","5.5957","0.0008","7.629","0.0009","5.3009","0.0011","90","0.012","90","0.012","90","0.012","226.29","0.06","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Dy Fe O3 -","- Dy Fe O3 -","- Dy4 Fe4 O12 -","4","0.5","SH0113","Streltsov, V. A.; Ishizawa, N.","Synchrotron X-ray study of the electron density in <i>R</i>FeO~3~ (<i>R</i> = Nd, Dy)","Acta Crystallographica Section B","1999","55","1","1","7","10.1107/S0108768198005400","","","0.84","xray_vertical_wiggler","","0.038","0.038","","0.04","0.04","","","","3.263","3.263","3.263","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003129","9.462","0.001","8.392","0.001","5.221","0.001","90","","110.18","0.01","90","","389.12","0.1","293","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Al Li O6 Si2 -","- Al Li O6 Si2 -","- Al4 Li4 O24 Si8 -","4","0.5","SH0121","Kuntzinger, Sandrine; Ghermani, Nour Eddine","Electron density distribution and Madelung potential in α-spodumene, LiAl(SiO~3~)~2~, from two-wavelength high-resolution X-ray diffraction data","Acta Crystallographica Section B","1999","55","3","273","284","10.1107/S0108768198013536","","","0.7107","MoKα","","","0.0137","","","","0.0145","","","","","","0.97","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003130","9.456","0.001","8.386","0.001","5.216","0.001","90","","110.13","0.01","90","","388.35","0.1","293","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Al Li O6 Si2 -","- Al Li O6 Si2 -","- Al4 Li4 O24 Si8 -","4","0.5","SH0121","Kuntzinger, Sandrine; Ghermani, Nour Eddine","Electron density distribution and Madelung potential in α-spodumene, LiAl(SiO~3~)~2~, from two-wavelength high-resolution X-ray diffraction data","Acta Crystallographica Section B","1999","55","3","273","284","10.1107/S0108768198013536","","","0.5608","AgKα","","","0.0155","","","","0.0151","","","","","","0.84","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003131","5.79095","0.00008","5.8221","0.00007","8.20358","0.00012","90","","90.1262","0.0011","90","","276.59","","","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb0.5 O3 Sr Yb0.5 -","- Nb O6 Sr2 Yb -","- Nb2 O12 Sr4 Yb2 -","2","0.5","SH0123","Yang, Jae Ho; Choo, Woong Kil; Lee, Jin Ho; Lee, Chang Hee","The Crystal Structure of B-site Ordered Complex Perovskite SrYb~0.5~Nb~0.5~O~3~","Acta Crystallographica, Section B","1999","55","2","348","354","10.1107/S0108768198018333","","x-ray","1.54056","CuKα","","","","","","","","","","3.28","","","","","","","has coordinates","188497","2020-10-21","18:00:00",""
"2003132","5.79095","","5.8221","","8.20358","","90","","90.1262","","90","","276.59","","","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb0.5 O3 Sr Yb0.5 -","- Nb O6 Sr2 Yb -","- Nb2 O12 Sr4 Yb2 -","2","0.5","SH0123","Yang, Jae Ho; Choo, Woong Kil; Lee, Jin Ho; Lee, Chang Hee","The Crystal Structure of B-site Ordered Complex Perovskite SrYb~0.5~Nb~0.5~O~3~","Acta Crystallographica, Section B","1999","55","2","348","354","10.1107/S0108768198018333","","neutron","1.8339","","","","","","","","","","","1.7005","","","","","","","has coordinates","188497","2020-10-21","18:00:00",""
"2003133","9.094","0.008","18.143","0.004","12.902","0.003","90","","106.13","0.04","90","","2045","2","173","1","173","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-chloropyridinium trichloromercurate(II)","","- C5 H5 Cl4 Hg N -","- C5 H5 Cl4 Hg N -","- C40 H40 Cl32 Hg8 N8 -","8","2","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.1002","0.0437","","0.0392","","0.0358","","","","","","1.684","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:09",""
"2003134","7.522","0.002","28.046","0.003","9.165","0.002","90","","105.78","0.02","90","","1860.6","0.7","173","1","173","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","tetrakis(3-chloropyridinium) decachlorotrimercurate(II)","","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","- C40 H40 Cl28 Hg6 N8 -","2","0.5","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.0562","0.0357","","0.0388","","0.0375","","","","","","1.95","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:17",""
"2003135","9.907","0.003","13.226","0.002","7.282","0.002","84.41","0.02","74.81","0.02","87.34","0.02","916.2","0.4","173","1","173","1","","","","","","","","5","P -1","-P 1","2","","tetrakis(4-chloropyridinium) decachlorotrimercurate(II)","","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","1","0.5","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.055","0.0383","","0.0396","","0.0386","","","","","","2.2","","","","has coordinates","288311","2023-12-14","14:19:32",""
"2003136","7.243","0.005","22.145","0.008","12.32","0.003","90","","99.52","0.03","90","","1948.9","1.6","173","1","173","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-chloropyridinium trichloromercurate(II)","","- C5 H5 Cl4 Hg N -","- C5 H5 Cl4 Hg N -","- C40 H40 Cl32 Hg8 N8 -","8","2","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.0879","0.0486","","0.0513","","0.0489","","","","","","2.014","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:45",""
"2003137","13.447","0.003","7.534","0.002","9.939","0.002","90","","97.48","0.02","90","","998.3","0.4","173","1","173","1","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(4-chloropyridinium) hexachlorodimercurate(II)","","- C10 H10 Cl8 Hg2 N2 -","- C12 H10 Cl8 Hg2 N4 -","- C24 H20 Cl16 Hg4 N8 -","2","0.25","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","","0.0528","","0.0675","","0.0641","","","0.0653","","","2.187","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:52",""
"2003138","5.8779","0.0004","11.7846","0.0006","8.2042","0.0006","90","","90","","90","","568.27","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003139","5.8822","0.0004","11.7813","0.0006","8.2293","0.0004","90","","90","","90","","570.28","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003140","5.8779","0.0004","11.7846","0.0006","8.2042","0.0006","90","","90","","90","","568.27","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003141","5.8775","0.0003","11.7835","0.0004","8.2088","0.0004","90","","90","","90","","568.5","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003142","5.8797","0.0003","11.7827","0.0004","8.2162","0.0003","90","","90","","90","","569.17","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003143","5.8819","0.0004","11.782","0.0006","8.2294","0.0006","90","","90","","90","","570.3","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003144","5.8808","0.0005","11.7703","0.0006","8.2539","0.0005","90","","90","","90","","571.31","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003145","5.8822","0.0004","11.7813","0.0006","8.2293","0.0004","90","","90","","90","","570.28","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003146","5.8775","0.0003","11.7835","0.0004","8.2088","0.0004","90","","90","","90","","568.5","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003147","5.8797","0.0003","11.7827","0.0004","8.2162","0.0003","90","","90","","90","","569.17","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003148","5.8819","0.0004","11.782","0.0006","8.2294","0.0006","90","","90","","90","","570.3","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003149","5.8808","0.0005","11.7703","0.0006","8.2539","0.0005","90","","90","","90","","571.31","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003150","7.072","0.001","7.072","0.001","27.144","0.005","90","","90","","120","","1175.7","0.3","293","2","293","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- Cl4 Co H22 N7 O8 -","- Cl4 Co H22 N7 O8 -","- Cl12 Co3 H66 N21 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0264","0.0261","","","","0.0581","","","","","","1.131","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003151","7.025","0.001","7.025","0.001","26.988","0.012","90","","90","","120","","1153.4","0.6","92","2","92","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- Cl4 Co H22 N7 O8 -","- Cl4 Co H22 N7 O8 -","- Cl12 Co3 H66 N21 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0191","0.0187","","","","0.0533","","","","","","1.206","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003152","7.239","0.001","7.239","0.001","27.119","0.006","90","","90","","120","","1230.7","0.4","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Co Cs H18 N6 O8 -","- Cl4 Co Cs H18 N6 O8 -","- Cl12 Co3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0159","0.0158","","","","0.0437","","","","","","1.187","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003153","7.129","0.001","7.129","0.001","27.56","0.004","90","","90","","120","","1213","0.3","293","2","293","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- Cl4 H22 N7 O8 Ru -","- Cl4 H22 N7 O8 Ru -","- Cl12 H66 N21 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0194","0.0187","","","","0.0457","","","","","","1.169","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003154","7.027","0.001","7.027","0.001","27.57","0.004","90","","90","","120","","1179","0.3","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 K N6 O8 Ru -","- Cl4 H18 K N6 O8 Ru -","- Cl12 H54 K3 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0166","0.0157","","","","0.0407","","","","","","1.241","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003155","6.965","0.002","6.965","0.002","27.333","0.009","90","","90","","120","","1148.3","0.6","92","2","92","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 K N6 O8 Ru -","- Cl4 H18 K N6 O8 Ru -","- Cl12 H54 K3 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.016","0.0149","","","","0.0425","","","","","","1.202","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003156","7.1392","0.0006","7.1392","0.0006","27.599","0.004","90","","90","","120","","1218.2","0.2","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0151","0.0148","","0.041","0.0408","","","","1.095","1.1","1.1","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003157","7.104","0.001","7.104","0.001","27.408","0.007","90","","90","","120","","1197.9","0.4","92","2","92","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0271","0.0245","","","","0.0592","","","","","","1.068","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003158","7.09","0.001","7.09","0.001","27.351","0.005","90","","90","","120","","1190.7","0.3","9.5","0.3","10","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0268","0.0198","","","","0.0511","","","","","","1.05","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003159","7.311","0.001","7.311","0.001","27.513","0.004","90","","90","","120","","1273.6","0.3","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Cs H18 N6 O8 Ru -","- Cl4 Cs H18 N6 O8 Ru -","- Cl12 Cs3 H54 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0169","0.016","","","","0.0419","","","","","","1.148","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003160","7.29","0.001","7.29","0.001","27.282","0.006","90","","90","","120","","1255.6","0.4","92","2","92","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 Cs H18 N6 O8 Ru -","- Cl4 Cs H18 N6 O8 Ru -","- Cl12 Cs3 H54 N18 O24 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0117","0.0114","","","","0.0299","","","","","","1.116","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003161","7.323","0.001","7.323","0.001","27.599","0.008","90","","90","","120","","1281.7","0.4","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Cr Cs H18 N6 O8 -","- Cl4 Cr Cs H18 N6 O8 -","- Cl12 Cr3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0249","0.0236","","","","0.067","","","","","","1.177","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003162","7.294","0.001","7.294","0.001","27.311","0.006","90","","90","","120","","1258.3","0.4","10","2","10","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 Cr Cs H18 N6 O8 -","- Cl4 Cr Cs H18 N6 O8 -","- Cl12 Cr3 Cs3 H54 N18 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.016","0.0146","","","","0.0436","","","","","","1.112","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003163","7.413","0.001","7.413","0.001","27.78","0.007","90","","90","","120","","1322.1","0.4","293","2","293","2","","","","","","","","7","R -3 m :H","-R 3 2""","166","","","","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br6 Cl6 Cr3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0155","0.015","","","","0.0396","","","","","","1.13","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003164","7.369","0.001","7.369","0.001","27.578","0.005","90","","90","","120","","1296.9","0.3","10","2","10","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br6 Cl6 Cr3 Cs3 H54 N18 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0098","0.0098","","","","0.024","","","","","","1.156","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003165","10.191","0.005","17.678","0.008","17.754","0.009","90","","99.42","0.02","90","","3155","3","295","2","295","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H48 Cl2 N6 O8 Zn -","- C44 H104.32 Cl4.002 N12 O17.22 Zn2 -","- C176 H417.28 Cl16.008 N48 O68.88 Zn8 -","4","0.5","TA0004","Haller, Kenneth J.; Rae, A. David; Bygott, Alexia M. T.; Hockless, David C. R.; Ralph, Stephen F.; Geue, Rodney J.; Sargeson, Alan M.","Four-component intergrowth structures of the metal-ion cage complexes <i>fac</i>-(1,5,9,13,20-pentamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosane)<i>M</i>^II^ diperchlorate hydrate, [<i>M</i>(C~22~H~48~N~6~)](ClO~4~)~2~.<i>x</i>H~2~O, <i>M</i> = Ni, Zn","Acta Crystallographica Section B","1999","55","3","380","388","10.1107/S0108768198012968","","","1.5418","CuKα","","0.069","0.054","","0.09","0.083","","","","1.73","1.78","1.78","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003166","10.177","0.001","17.648","0.002","17.605","0.002","90","","99.7","0.01","90","","3116.7","0.6","295","2","295","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H48 Cl2 N6 Ni O8 -","- C26.62 H58.08 Cl2.42 N7.26 Ni1.21 O10.292 -","- C106.48 H232.32 Cl9.68 N29.04 Ni4.84 O41.168 -","4","0.5","TA0004","Haller, Kenneth J.; Rae, A. David; Bygott, Alexia M. T.; Hockless, David C. R.; Ralph, Stephen F.; Geue, Rodney J.; Sargeson, Alan M.","Four-component intergrowth structures of the metal-ion cage complexes <i>fac</i>-(1,5,9,13,20-pentamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosane)<i>M</i>^II^ diperchlorate hydrate, [<i>M</i>(C~22~H~48~N~6~)](ClO~4~)~2~.<i>x</i>H~2~O, <i>M</i> = Ni, Zn","Acta Crystallographica Section B","1999","55","3","380","388","10.1107/S0108768198012968","","","1.5418","CuKα","","0.133","0.074","","0.137","0.121","","","","1.91","2.55","2.55","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003173","36.394","0.001","7.3674","0.0005","31.006","0.002","90","","90","","90","","8313.6","0.8","293","","293","","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","","calcium_zirconium_tantalum_oxide","","- Ca7 O36 Ta6 Zr7 -","- Ca6.98667 O36 Ta5.94667 Zr7.06667 -","- Ca83.84 O432 Ta71.36 Zr84.8 -","12","0.375","BR0081","Schmid, Siegbert; Thompson, John G.; Withers, Ray L.; Ling, Christopher D.; Ishizawa, Nobuo; Kishimoto, Shunji","The crystal structure of Ca~7~Zr~7~Ta~6~O~36~ refined using synchrotron-radiation data","Acta Crystallographica Section B","1999","55","3","313","320","10.1107/S0108768198014268","","","1.2682","xray","","0.047","0.031","","0.038","0.034","","","","1.379","1.508","1.508","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2017772","8.224","0.004","8.224","0.004","5.126","0.001","90","","90","","120","","300.2","0.2","300","2","300","2","","","","","","","","4","P 3 2 1","P 3 2""","150","Langatate","","","- Ga5.61 La3 O14 Ta0.41 -","- Ga5.61 La3 O14 Ta0.41 -","- Ga5.61 La3 O14 Ta0.41 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0446","0.0427","","","0.1298","0.135","","","","","","1.173","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017773","8.195","0.007","8.195","0.007","5.118","0.001","90","","90","","120","","297.7","0.4","300","2","300","2","","","","","","","","5","P 3 2 1","P 3 2""","150","Langatate","langtate","","- Ga5.34 La3 O14 Si0.36 Ta0.29 -","- Ga5.338 La3 O14 Si0.36 Ta0.288 -","- Ga5.338 La3 O14 Si0.36 Ta0.288 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0472","0.0451","","","0.1304","0.1339","","","","","","1.136","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017774","8.256","0.005","8.256","0.005","5.141","0.002","90","","90","","120","","303.5","0.3","300","2","300","2","","","","","","","","5","P 3 2 1","P 3 2""","150","langtate","langtate","","- Ga5.48 La3 O14 Ta0.03 Zr0.5 -","- Ga5.481 La3 O14 Ta0.027 Zr0.498 -","- Ga5.481 La3 O14 Ta0.027 Zr0.498 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0284","0.0269","","","0.069","0.0707","","","","","","1.135","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2017775","11.624","0.002","16.748","0.003","24.018","0.005","90","","90","","90","","4675.8","1.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41 H77.77 N2 O15.88 -","- C41 H77.768 N2 O15.884 -","- C164 H311.072 N8 O63.536 -","4","1","GW5005","Holstein, J. J.; Luger, P.; Kalinowski, R.; Mebs, S.; Paulman, C.; Dittrich, B.","Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin","Acta Crystallographica Section B","2010","66","5","568","577","10.1107/S0108768110026480","","","0.56","synchrotron","","0.0226","0.0201","","","","0.0168","","","","","","3.5901","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2017776","3.865","0.001","19.424","0.002","10.113","0.001","90","","92.56","0.01","90","","758.5","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pigment Red 168, alpha-phase","4,10-Dibromo-anthanthrone, alpha-phase","","- C22 H8 Br2 O2 -","- C22 H8 Br2 O2 -","- C44 H16 Br4 O4 -","2","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.7107","MoKα","","0.0535","0.0435","","","0.1123","0.1181","","","","","","1.036","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017777","4.202","0.001","20.956","0.004","9.276","0.002","90","","100.63","0.03","90","","802.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,10-diiodo-anthanthrone","","- C22 H8 I2 O2 -","- C22 H8 I2 O2 -","- C44 H16 I4 O4 -","2","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.71072","MoKα","","0.0772","0.0417","","","0.0871","0.0988","","","","","","0.978","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017778","3.795","0.001","9.527","0.001","10.662","0.001","105.78","0.01","93.27","0.01","95.26","0.01","368.04","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","4,10-Dichloro-anthanthrone","","- C22 H8 Cl2 O2 -","- C22 H8 Cl2 O2 -","- C22 H8 Cl2 O2 -","1","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.71072","MoKα","","0.1495","0.071","","","0.1484","0.1776","","","","","","0.934","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017779","9.697","0.001","12.2426","0.0012","13.9365","0.0014","87.182","0.002","81.257","0.002","82.062","0.002","1618.9","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta-1 (29),9,11,13,15(30),23,25,27-octaene","","- C24 H30 N6 -","- C24 H30 N6 -","- C72 H90 N18 -","3","1.5","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.1391","0.0535","","","0.1138","0.1476","","","","","","1.01","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017780","9.8236","0.0003","9.9337","0.0003","12.1088","0.0004","92.421","0.003","98.77","0.003","107.011","0.003","1112","0.06","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta -1(29),9,11,13,15(30),23,25,27-octaene","","- C24 H30 N6 -","- C24 H30 N6 -","- C48 H60 N12 -","2","1","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.0944","0.0434","","","0.1019","0.126","","","","","","0.947","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017781","12.2369","0.0014","12.5634","0.0013","13.0094","0.0014","87.378","0.003","68.153","0.003","79.441","0.003","1824.4","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","'3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta -1(29),9,11,13,15(30),23,25,27-octaene","","- C76 H96 N20 O0.68 -","- C76 H96 N20 O0.684 -","- C76 H96 N20 O0.684 -","1","0.5","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.2135","0.0563","","","0.1069","0.1541","","","","","","0.869","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017782","8.977","0.007","9.186","0.007","10.003","0.007","90","","90","","90","","824.9","1.1","85","2","85","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","aminomethylphosphonic acid","","- C H6 N O3 P -","- C H6 N O3 P -","- C8 H48 N8 O24 P8 -","8","1","SO5036","Janicki, Rafał; Starynowicz, Przemysław","Charge density distribution in aminomethylphosphonic acid","Acta Crystallographica Section B","2010","66","5","559","567","10.1107/S0108768110026091","","","0.71073","MoKα","","0.0308","0.0217","","","0.0452","0.0463","","","","","","2","","","","has coordinates","201957","2020-10-21","18:00:00",""
"2017783","8.43502","0.00005","13.97075","0.00006","16.67516","0.00007","90","","103.563","0.0005","90","","1910.26","0.017","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H35 Cl P Rh -","- C19 H35 Cl P Rh -","- C76 H140 Cl4 P4 Rh4 -","4","1","SO5039","Sparkes, Hazel A.; Chaplin, Adrian B.; Weller, Andrew S.; Howard, Judith A. K.","Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C~7~H~8~)(P^<i>t^</i>Bu~3~)Cl] and [Rh(C~7~H~8~)(PCy~3~)Cl]","Acta Crystallographica Section B","2010","66","5","503","514","10.1107/S0108768110031496","","","0.71073","MoKα","","0.019","0.012","","","","0.011","0.016","","","","","1.298","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017784","10.21309","0.00007","15.82275","0.00008","14.64123","0.00008","90","","97.7784","0.0006","90","","2344.24","0.02","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C25 H41 Cl P Rh -","- C25 H41 Cl P Rh -","- C100 H164 Cl4 P4 Rh4 -","4","1","SO5039","Sparkes, Hazel A.; Chaplin, Adrian B.; Weller, Andrew S.; Howard, Judith A. K.","Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C~7~H~8~)(P^<i>t^</i>Bu~3~)Cl] and [Rh(C~7~H~8~)(PCy~3~)Cl]","Acta Crystallographica Section B","2010","66","5","503","514","10.1107/S0108768110031496","","","0.71073","MoKα","","0.028","0.016","","","","0.013","0.02","","","","","1.229","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019793","9.4272","0.0002","7.0774","0.0002","18.2519","0.0004","90","","90","","90","","1217.77","0.05","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0277","0.0274","","0.0801","0.0787","0.0801","","","","","","1.0067","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019794","9.1478","0.0003","6.9826","0.0003","17.6799","0.0004","90","","90","","90","","1129.31","0.07","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0371","0.0352","","0.081","0.0797","0.081","","","","","","1.0429","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019795","8.8661","0.0005","6.9379","0.0004","17.12","0.003","90","","90","","90","","1053.1","0.2","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.033","0.0308","","0.0708","0.07","0.0708","","","","","","1.0252","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019796","8.4895","0.0002","6.8759","0.0002","16.6225","0.0014","90","","90","","90","","970.3","0.09","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0294","0.0269","","0.0623","0.0613","0.0623","","","","","","0.9648","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019797","8.4043","0.0002","6.8578","0.0002","16.5271","0.0012","90","","90","","90","","952.54","0.08","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0241","0.0216","","0.0546","0.0534","0.0546","","","","","","1.0195","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019798","8.3242","0.0004","6.8403","0.0003","16.447","0.002","90","","90","","90","","936.49","0.13","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0294","0.0255","","0.0583","0.0573","0.0583","","","","","","1.0191","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019799","8.3325","0.0008","6.814","0.002","16.4416","0.0016","90","","90","","90","","933.5","0.3","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0474","0.0426","","0.1062","0.1045","0.1062","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019910","12.0229","0.0002","12.1092","0.0003","13.2095","0.0002","98.921","0.001","115.403","0.001","108.241","0.001","1553.23","0.06","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","2-amino-4,6-dimethyl pyrimidin-1-ium thiobarbiturate trihydrate","","- C10 H19 N5 O5 S -","- C10 H19 N5 O5 S -","- C40 H76 N20 O20 S4 -","4","2","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.0755","0.0474","","","0.1308","0.1476","","","","","","1.03","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019911","10.2941","0.0005","10.9564","0.0004","14.3656","0.0006","77.876","0.002","86.712","0.003","75.243","0.002","1531.84","0.11","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","2-amino-4,6-dimethoxy pyrimidin-1-ium thiobarbiturate dihydrate","","- C10 H16 N5 O5.75 S -","- C10 H16 N5 O5.75 S -","- C40 H64 N20 O23 S4 -","4","2","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.0663","0.0448","","","0.121","0.1385","","","","","","1.031","","","","has coordinates,has Fobs","196234","2020-10-21","18:00:00",""
"2019912","7.8329","0.0001","15.2433","0.0002","17.7173","0.0002","90","","101.925","0.001","90","","2069.78","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4-diamino-5-(3,4,5-trimethoxybenzyl) pyrimidine thiobarbiturate","","- C18 H22 N6 O5 S -","- C18 H22 N6 O5 S -","- C72 H88 N24 O20 S4 -","4","1","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.058","0.0436","","","0.1234","0.1343","","","","","","1.036","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2020509","13.966","0.005","12.991","0.004","11.225","0.004","90","","100.931","0.016","90","","1999.6","1.2","150","2","150","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C22 H23 N3 O4 -","- C22 H23 N3 O4 -","- C88 H92 N12 O16 -","4","2","ZB5050","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.1001","0.0898","","","0.2193","0.2349","","","","","","1.064","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020510","14.2922","0.0018","27.5","0.003","7.0784","0.0007","90","","90.467","0.007","90","","2782","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H33 N3 O8 -","- C28 H33 N3 O8 -","- C112 H132 N12 O32 -","4","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.0911","0.0681","","","0.1819","0.2139","","","","","","1.213","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020511","7.916","0.01","14.012","0.015","14.349","0.014","61.73","0.03","79.64","0.06","86.58","0.06","1378","3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H33 N3 O9 -","- C27 H33 N3 O9 -","- C54 H66 N6 O18 -","2","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.1029","0.0671","","","0.1586","0.1967","","","","","","1.129","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020512","13.4269","0.0016","24.169","0.003","8.0606","0.0008","90","","92.41","0.005","90","","2613.5","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H31 N3 O9 -","- C26 H31 N3 O9 -","- C104 H124 N12 O36 -","4","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.092","0.0649","","","0.1628","0.2068","","","","","","0.967","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020513","21.6051","0.0016","23.7024","0.0018","8.9076","0.0006","90","","90","","90","","4561.5","0.6","150","2","150","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C23 H27 N5 O5 -","- C23 H27 N5 O5 -","- C184 H216 N40 O40 -","8","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.0685","0.0514","","","0.1404","0.169","","","","","","1.1","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020661","5.0535","0.0003","5.0535","0.0003","13.2229","0.0006","90","","90","","120","","292.44","0.03","293","2","293","2","","","","","","","","5","P 63/m c m","-P 6c 2","193","","","","- H0.5 K1.5 Mg2 O7 Si2 -","- K1.4712 Mg2 O7 Si2 -","- K2.9424 Mg4 O14 Si4 -","2","0.0833333","","Welch, M. D.; Bindi, L.; Petříček, V.; Plášil, J.","Vacancy pairing and superstructure in the high-pressure silicate K~1.5~Mg~2~Si~2~O~7~H~0.5~: a new potential host for potassium in the deep Earth","Acta Crystallographica Section B","2016","72","6","822","827","10.1107/S2052520616014049","","","0.71073","MoKα","","0.0296","0.0296","","","0.0827","0.0827","","","","","","1.451","","","","has coordinates","188932","2020-10-21","18:00:00",""
"2020662","8.7623","0.001","5.0703","0.0007","13.2505","0.0011","90","","90","","90","","588.69","0.12","293","","293","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- H0 K1.5 Mg2 O7 Si2 -","- K1.5 Mg2 O7 Si2 -","- K6 Mg8 O28 Si8 -","4","0.25","","Welch, M. D.; Bindi, L.; Petříček, V.; Plášil, J.","Vacancy pairing and superstructure in the high-pressure silicate K~1.5~Mg~2~Si~2~O~7~H~0.5~: a new potential host for potassium in the deep Earth","Acta Crystallographica Section B","2016","72","6","822","827","10.1107/S2052520616014049","","x-ray","0.71069","MoKα","","0.146","0.0688","","","0.0826","0.1068","","","","2","2","1.59","","","","has coordinates","188932","2020-10-21","18:00:00",""
"2020711","9.3964","0.0001","9.3964","0.0001","9.3964","0.0001","90","","90","","90","","829.63","0.015","296","2","296","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","ammonium hexafluoroaluminate","ammonium heptafluorohafnate","","- F7 H12 Hf N3 -","- F6.9984 H11.9976 Hf N3 -","- F27.9936 H47.9904 Hf4 N12 -","4","0.0208333","","Udovenko, Anatoly A.; Karabtsov, Alexander A.; Laptash, Natalia M.","Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH~4~)~3~HfF~7~ and (NH~4~)~3~Ti(O~2~)F~5~","Acta Crystallographica Section B","2017","73","1","1","9","10.1107/S2052520616017534","","","0.71073","MoKα","","0.009","0.009","","","0.0187","0.0187","","","","","","1.193","","","","has coordinates,has Fobs","191417","2020-10-21","18:00:00",""
"2020712","9.2327","0.0001","9.2327","0.0001","9.2327","0.0001","90","","90","","90","","787.021","0.015","296","2","296","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","pentafluorooxotitanium","pentafluorooxotitanium","","- F5 H12 N3 O2 Ti -","- F4.9992 H11.9976 N3 O1.9992 Ti -","- F19.9968 H47.9904 N12 O7.9968 Ti4 -","4","0.0208333","","Udovenko, Anatoly A.; Karabtsov, Alexander A.; Laptash, Natalia M.","Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH~4~)~3~HfF~7~ and (NH~4~)~3~Ti(O~2~)F~5~","Acta Crystallographica Section B","2017","73","1","1","9","10.1107/S2052520616017534","","","0.71073","MoKα","","0.014","0.014","","","0.04","0.04","","","","","","1.032","","","","has coordinates,has Fobs","191417","2020-10-21","18:00:00",""
"2020744","9.7681","0.0007","10.5358","0.0007","10.574","0.0008","90","","114.134","0.004","90","","993.1","0.13","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","AO5019","Sirohiwal, Abhishek; Hathwar, Venkatesha R.; Dey, Dhananjay; Regunathan, Roshni; Chopra, Deepak","Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","2","","","10.1107/S2052520616017492","","","0.71073","MoKα","","0.0869","0.0564","","","0.1436","0.1609","","","","","","1.112","","","","has coordinates,has Fobs","194250","2020-10-21","18:00:00",""
"2020862","18.757","0.0005","18.757","0.0005","36.092","0.002","90","","90","","90","","12698.1","0.9","110","2","110","2","","","","","","","","5","P 42/m n m","-P 4n 2n","136","PCN-427","","","- C32 H22 Cu2 N0 O10 -","- C32 H22 Cu2 O10 -","- C256 H176 Cu16 O80 -","8","0.5","XW5001","Chen, Ying-Pin; Liu, Tian-Fu; Fordham, Stephen; Zhou, Hong-Cai","Crystal engineering on superpolyhedral building blocks in metal‒organic frameworks applied in gas adsorption","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","6","613","610","10.1107/S205252061501584X","","","0.71073","MoKα","","0.1009","0.0705","","","0.1452","0.1579","","","","","","1.007","","","","has coordinates,has Fobs","200029","2020-10-21","18:00:00",""
"2020863","40.9779","0.0008","40.9779","0.0008","40.9779","0.0008","90","","90","","90","","68810","2","110","2","110","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","PCN-426(Ni)","","","- C32 H22 N0 Ni3.17 O16 -","- C32 H22 Ni3.16667 O16 -","- C768 H528 Ni76 O384 -","24","0.125","","Chen, Ying-Pin; Liu, Tian-Fu; Fordham, Stephen; Zhou, Hong-Cai","Crystal engineering on superpolyhedral building blocks in metal‒organic frameworks applied in gas adsorption","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","6","613","","10.1107/S205252061501584X","","","0.71073","MoKα","","0.1415","0.0908","","","0.2133","0.2392","","","","","","1.003","","","","has coordinates,has Fobs","200030","2020-10-21","18:00:00",""
"2020864","17.6373","0.0005","9.4076","0.0004","14.7798","0.0005","90","","118.396","0.002","90","","2157.27","0.14","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(1,2,3-trimethylpyridnium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C64 H96 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0544","0.028","","","0.0593","0.0645","","","","","","0.948","","","","has coordinates,has Fobs","200031","2020-10-21","18:00:00",""
"2020865","16.9587","0.0003","7.8858","0.0001","13.8774","0.0003","90","","90","","90","","1855.87","0.06","100","2","100","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","bis(2,6-dimethylpyridinium) tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0454","0.0308","","","0.0716","0.0782","","","","","","1.082","","","","has coordinates,has Fobs","200032","2020-10-21","18:00:00",""
"2020866","14.551","0.0003","7.8249","0.0002","17.0624","0.0003","90","","97.54","0.001","90","","1925.93","0.07","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium) tetrabromidocuprate(II)","","- C14 H20 Br4 Cu N2 -","- C14 H20 Br4 Cu N2 -","- C56 H80 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0689","0.0398","","","0.0865","0.0982","","","","","","1.048","","","","has coordinates,has Fobs","200033","2020-10-21","18:00:00",""
"2020867","14.6041","0.0003","7.9883","0.0002","17.1986","0.0003","90","","97.345","0.001","90","","1989.96","0.07","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium) tetrabromidocuprate(II)","","- C14 H20 Br4 Cu N2 -","- C14 H20 Br4 Cu N2 -","- C56 H80 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0435","0.0298","","","0.0679","0.0736","","","","","","1.056","","","","has coordinates,has Fobs","200034","2020-10-21","18:00:00",""
"2020868","14.3451","0.0003","7.5569","0.0002","16.6038","0.0003","90","","96.309","0.001","90","","1789.03","0.07","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Compound X","bis(2,6-dimethylpyridinium) tetrachlorocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0514","0.0328","","","0.0708","0.0783","","","","","","1.03","","","","has coordinates,has Fobs","200035","2020-10-21","18:00:00",""
"2020869","14.4831","0.0003","7.7267","0.0002","16.6432","0.0003","90","","95.84","0.001","90","","1852.82","0.07","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium)tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71069","MoKα","","0.0518","0.0346","","","0.085","0.0939","","","","","","1.053","","","","has coordinates,has Fobs","200036","2020-10-21","18:00:00",""
"2020870","16.9411","0.0005","8.2218","0.0002","13.8212","0.0004","90","","90","","90","","1925.1","0.09","295","2","295","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","bis(2,6-dimethylpyridinium) tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0462","0.0326","","","0.0876","0.098","","","","","","1.062","","","","has coordinates,has Fobs","200037","2020-10-21","18:00:00",""
"2020871","13.0879","0.0012","9.4953","0.001","8.7957","0.0009","90","","113.631","0.006","90","","1001.41","0.18","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C32 H48 Br8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0715","0.0598","","","0.1729","0.183","","","","","","1.214","","","","has coordinates,has Fobs","200038","2020-10-21","18:00:00",""
"2020872","8.0517","0.0002","9.3247","0.0003","16.4524","0.0005","75.997","0.002","88.567","0.002","65.757","0.002","1088.97","0.06","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","bis(1,2,6-trimethylpyridinium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C32 H48 Br8 Cu2 N4 -","2","1","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0684","0.0378","","","0.0764","0.0886","","","","","","1.034","","","","has coordinates,has Fobs","200039","2020-10-21","18:00:00",""
"2020873","12.9074","0.0004","9.2262","0.0004","8.6377","0.0003","90","","114.925","0.002","90","","932.82","0.06","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0291","0.0244","","","0.0625","0.0646","","","","","","1.079","","","","has coordinates,has Fobs","200040","2020-10-21","18:00:00",""
"2020874","13.191","0.0006","9.2068","0.0004","8.7242","0.0004","90","","114.595","0.002","90","","963.4","0.08","295","2","295","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0502","0.0379","","","0.0994","0.1077","","","","","","1.033","","","","has coordinates,has Fobs","200041","2020-10-21","18:00:00",""
"2020875","7.9236","0.0004","9.1502","0.0004","16.1341","0.0008","75.409","0.002","86.964","0.003","64.493","0.003","1019.63","0.09","350","2","350","2","","","","","","","","5","P -1","-P 1","2","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","1","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0889","0.0621","","","0.2022","0.2231","","","","","","1.071","","","","has coordinates,has Fobs","200042","2020-10-21","18:00:00",""
"2020876","6.4234","0.0001","22.4819","0.0004","8.4552","0.0001","90","","116.314","0.001","90","","1094.49","0.03","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(methyl(2-phenylethyl)ammonium tetrachloridocuprate(II)","","- C18 H28 Cl4 Cu N2 -","- C18 H28 Cl4 Cu N2 -","- C36 H56 Cl8 Cu2 N4 -","2","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0329","0.0234","","","0.055","0.0572","","","","","","1.063","","","","has coordinates,has Fobs","200043","2020-10-21","18:00:00",""
"2021078","35.549","0.004","21.056","0.002","36.869","0.004","90","","115.485","0.002","90","","24912","5","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C251.4 H217.15 Cl0.2 F6 Fe6 N11.65 O22 -","- C251.382 H217.125 Cl0.2 F6.0002 Fe6 N11.6486 O22.0002 -","- C1005.53 H868.5 Cl0.8 F24.0008 Fe24 N46.5944 O88.0008 -","4","1","","Becker, Sabine","The crystal structure of [Fe2(PIMIC6)(AnthCO2)(CH3CN)]·[Fe2(PIMIC6)(AnthCO2)(CH3CN)0.9(CH2Cl2)0.1]·[Fe2(PIMIC6)(AnthCO2)(OH2)]·0.75CH3CN: a crystallographer's nightmare or a fascinating case of disorder?","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","2","","","10.1107/S2052520618000689","","","0.71073","MoKα","","0.1298","0.0741","","","0.1815","0.2283","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","207155","2020-10-21","18:00:00",""
"2021434","8.3593","0.0004","4.91233","0.00022","13.8705","0.0015","90","","101.296","0.009","90","","558.54","0.07","","","298","","","","10040","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- O9 P2 Zr -","- O9 P2 Zr -","- O36 P8 Zr4 -","4","1","ZB5035","Readman, Jennifer E.; Lennie, Alistair; Hriljac, Joseph A.","In-situhigh-pressure powder X-ray diffraction study of α-zirconium phosphate","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2014","70","3","510","516","10.1107/S2052520614011317","powder diffraction","x-ray","0.44397","","","","","","","","","0.14837","","0.17","","","","","","","has coordinates,has Fobs","213150","2020-10-21","18:00:00",""
"2021616","6.6775","0.0005","5.0982","0.0004","4.19239","0.00029","90","","109.259","0.0013","90","","134.736","0.017","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","Barium Calcium Carbonate","","- C2 Ba Ca O6 -","- C2 Ba Ca O6 -","- C2 Ba Ca O6 -","1","0.25","","Spahr, Dominik; Bayarjargal, Lkhamsuren; Vinograd, Victor; Luchitskaia, Rita; Milman, Victor; Winkler, Björn","A new BaCa(CO3)2 polymorph","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","","","10.1107/S2052520619003238","powder diffraction","x-ray","1.54056","CuKα","","","","","","","","0.13286","","","","","","","","","has coordinates,has Fobs","215128","2020-10-21","18:00:00",""
"2021771","6.059","0.003","37.243","0.007","6.577","0.003","90","0.03","105.12","0.03","90","0.03","1432.8","1","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H16 N Na O5 -","- C13 H16 N Na O5 -","- C52 H64 N4 Na4 O20 -","4","1","","Krawczyk, Marta S.; Majerz, Irena","The Na—O bond in sodium fenamate","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","5","","","10.1107/S2052520619009065","","","1.5418","CuKα","","0.0689","0.0656","","","0.1779","0.1814","","","","","","1.072","","","","has coordinates,has Fobs","218154","2020-10-21","18:00:00",""
"2021853","17.3128","0.0009","17.3128","0.0009","10.6019","0.0009","90","","90","","120","","2752","0.3","293","","293","","0.69","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.424 Pb -","- C1.00005 I3 N1.00005 Ne0.42345 Pb -","- C12.0006 I36 N12.0006 Ne5.0814 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.0917","0.0695","","","0.0691","0.0776","","","","2.2","2.2","1.69","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021854","17.0325","0.0009","17.0325","0.0009","10.4338","0.0005","90","","90","","120","","2621.4","0.2","293","","293","","1.5","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.601 Pb -","- C1.00005 I3 N1.00005 Ne0.60075 Pb -","- C12.0006 I36 N12.0006 Ne7.209 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.0716","0.0488","","","0.0519","0.0591","","","","1.94","1.94","1.73","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021855","16.7757","0.0009","16.7757","0.0009","10.2267","0.0005","90","","90","","120","","2492.5","0.2","293","","293","","2.69","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.91 Pb -","- C1.00005 I3 N1.00005 Ne0.9105 Pb -","- C12.0006 I36 N12.0006 Ne10.926 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1045","0.0841","","","0.0804","0.0828","","","","2.9","2.9","2.27","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021856","11.435","0.003","11.437","0.003","11.442","0.003","90","","90","","90","","1496.4","0.7","293","","293","","4.56","","","","","","","6","I m 2 m","I -2 -2","44","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne1.098 Pb -","- C0.5 I3 N0.5 Ne1.09825 Pb -","- C4 I24 N4 Ne8.786 Pb8 -","8","1","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.232","0.0578","","","0.0476","0.0727","","","","1.07","1.07","0.88","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021857","11.196","0.003","11.197","0.003","11.201","0.003","90","","90","","90","","1404.2","0.7","293","","293","","7.4","","","","","","","5","I m 2 m","I -2 -2","44","Ne-MAPbI3","neon methylammonium lead iodide","","- C0.25 I3 N0.25 Ne1.412 Pb -","- C0.25 I3 N0.25 Ne1.5 Pb -","- C2 I24 N2 Ne12 Pb8 -","8","1","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1463","0.0566","","","0.0517","0.0681","","","","1","1","0.87","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021858","10.701","0.005","10.701","0.005","10.622","0.005","90","","90","","90","","1216.3","1","293","","293","","16.43","","","","","","","3","I 4/m m m","-I 4 2","139","Ne-MAPbI3","neon lead iodide","","- I3 Ne2.166 Pb -","- I3 Ne2.1659 Pb -","- I24 Ne17.3272 Pb8 -","8","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1545","0.051","","","0.0429","0.0573","","","","2.17","2.17","1.44","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021859","10.538","0.005","10.538","0.005","10.379","0.005","90","","90","","90","","1152.6","1","293","","293","","20.27","","","","","","","3","I 4/m m m","-I 4 2","139","Ne-MAPbI3","neon lead iodide","","- I3 Ne2.5 Pb -","- I2.75 Ne2.5 Pb -","- I22 Ne20 Pb8 -","8","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1264","0.0432","","","0.045","0.0579","","","","2.67","2.67","1.52","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021860","8.876","0.001","8.876","0.001","12.672","0.001","90","","90","","90","","998.34","0.18","293","","293","","","","","","","","Decompressed crystal taken at ambient conditions in 4 weeks after exposure at P = 20.27 GPa within the Ne pressure transmitting media","6","I 4 2 2","I 4 2","97","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.973 Pb -","- C H6 I3 N Ne0.973 Pb -","- C4 H24 I12 N4 Ne3.892 Pb4 -","4","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","x-ray","0.7153","synchrotron","","0.0492","0.035","","","0.0469","0.049","","","","1.92","1.92","1.73","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021861","8.85","0.005","8.85","0.005","12.52","0.005","90","","90","","90","","980.6","0.9","293","","293","","","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar0.756 I3 N Pb -","- C Ar0.756 I3 N Pb -","- C4 Ar3.024 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1025","0.0485","","","0.0537","0.0728","","","","1.75","1.75","1.44","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021862","8.7468","0.0015","8.7468","0.0015","12.398","0.001","90","","90","","90","","948.5","0.2","293","","293","","0.49","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar I3 N Pb -","- C Ar I3 N Pb -","- C4 Ar4 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1263","0.0679","","","0.0645","0.0858","","","","2.12","2.12","1.8","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021863","8.7222","0.0015","8.7222","0.0015","11.9979","0.0015","90","","90","","90","","912.8","0.2","293","","293","","","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.337 I3 N Pb -","- C Ar1.34 I3 N Pb -","- C4 Ar5.36 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1968","0.0787","","","0.0789","0.1149","","","","2.45","2.45","1.82","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021864","12.1294","0.0012","12.1415","0.0012","12.1734","0.0015","90","","90","","90","","1792.8","0.3","293","","293","","","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.4 I3 N Pb -","- C Ar1.4005 I3 N Pb -","- C8 Ar11.204 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1469","0.0859","","","0.0893","0.1083","","","","1.96","1.96","1.4","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021865","12.0192","0.001","12.0195","0.001","12.0213","0.001","90","","90","","90","","1736.7","0.3","293","","293","","2.1","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C0.5 H6 Ar1.781 I3 N1.5 Pb -","- C Ar1.7805 I3 N Pb -","- C8 Ar14.244 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1891","0.0841","","","0.0788","0.1238","","","","1.39","1.39","1.01","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021866","11.9","0.001","11.99","0.001","11.92","0.001","90","","90","","90","","1700.8","0.2","293","","293","","2.39","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.75 I3 N Pb -","- C Ar1.75 I3 N Pb -","- C8 Ar14 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.2353","0.0662","","","0.0632","0.1442","","","","2.11","2.11","1.08","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021874","10.0901","0.0002","20.3099","0.0005","22.312","0.0004","65.5992","0.0019","88.3686","0.0015","89.7419","0.0017","4162.14","0.16","175","","175","","","","","","","","","7","P -1","-P 1","2","","","","- C40 H26 F10 N6 O6 S2 Zn -","- C40 H26 F10 N6 O6 S2 Zn -","- C160 H104 F40 N24 O24 S8 Zn4 -","4","2","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.0696","0.0528","","0.0658","0.0544","0.0544","","","","","","1.0552","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021875","10.2008","0.0006","10.279","0.0007","21.6355","0.0014","93.942","0.005","91.113","0.005","90.349","0.005","2262.7","0.3","173","","173","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C80 H52 Cl8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.1703","0.1104","","0.1043","0.0974","0.0974","","","","","","0.9796","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021876","10.2631","0.0006","10.4481","0.0008","22.1315","0.0017","83.959","0.006","88.508","0.005","89.483","0.005","2359.1","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C80 H52 Br8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.1905","0.0919","","0.1402","0.0928","0.0928","","","","","","1.12","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021877","13.3328","0.0009","14.3957","0.0009","14.6008","0.0009","95.972","0.005","110.04","0.006","99.907","0.005","2552.9","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C80 H52 F12 I8 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.2384","0.0964","","0.1667","0.0828","0.0828","","","","","","1.0049","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021878","26.573","0.002","4.8587","0.0002","8.8165","0.0004","90","","90","","90","","1138.3","0.11","293","2","293","2","11800000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0727","0.0469","","","0.1091","0.1168","","","","","","1.079","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021879","26.5733","0.0018","4.7178","0.0002","8.6406","0.0002","90","","90","","90","","1083.25","0.09","293","2","293","2","21000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0865","0.045","","","0.0945","0.1033","","","","","","0.973","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021880","26.605","0.002","4.6688","0.0002","8.5711","0.0003","90","","90","","90","","1064.65","0.1","293","2","293","2","25000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0869","0.0504","","","0.1169","0.1252","","","","","","0.994","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021881","26.6068","0.0019","4.6576","0.0002","8.5556","0.0002","90","","90","","90","","1060.24","0.09","293","2","293","2","26300000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.084","0.0464","","","0.0955","0.104","","","","","","0.994","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021882","25.602","0.003","4.634","0.0002","8.8525","0.0004","99.109","0.004","90","","90","","1037.01","0.14","293","2","293","2","29100000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.1121","0.0681","","","0.1365","0.1444","","","","","","0.997","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021883","25.522","0.006","4.6023","0.0007","8.8298","0.0015","99.477","0.014","90","","90","","1023","0.3","293","2","293","2","33300000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.1068","0.06","","","0.1326","0.1423","","","","","","0.995","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021884","17.856","0.008","5.008","0.003","10.264","0.013","90","","106.46","0.05","90","","880.2","1.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- H3.94 Li N0.984 O4 S Yb0.005 -","- H3.938 Li N0.9845 O4 S Yb0.00525 -","- H31.504 Li8 N7.876 O32 S8 Yb0.042 -","8","2","YB5013","Sabalisck, N. P.; Guzmán-Afonso, C.; González-Silgo, C.; Torres, M. E.; Pasán, J.; del-Castillo, J.; Ramos-Hernández, D.; Hernández-Suárez, A.; Mestres, L.","Structures and thermal stability of the α-LiNH4SO4 polytypes doped with Er3+ and Yb3+","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","1","122","","10.1107/S2052520616019028","","","0.71073","MoKα","","0.0671","0.0535","","","0.1354","0.1434","","","","","","1.173","","","","has coordinates","246089","2020-10-21","18:00:00",""
"2021885","10.177","0.015","5.106","0.004","34.234","0.016","90","","90.2","0.1","90","","1779","3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- H3.843 Li N0.961 O4 S Yb0.013 -","- Li N0.961 O4 S Yb0.01305 -","- Li16 N15.376 O64 S16 Yb0.2088 -","16","4","","Sabalisck, N. P.; Guzmán-Afonso, C.; González-Silgo, C.; Torres, M. E.; Pasán, J.; del-Castillo, J.; Ramos-Hernández, D.; Hernández-Suárez, A.; Mestres, L.","Structures and thermal stability of the α-LiNH4SO4 polytypes doped with Er3+ and Yb3+","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","1","122","","10.1107/S2052520616019028","","","0.71073","MoKα","","0.1029","0.0603","","","0.1333","0.1632","","","","","","1.197","","","","has coordinates","246089","2020-10-21","18:00:00",""
"2021886","9.0522","0.0004","9.0522","0.0004","9.0522","0.0004","90","","90","","90","","741.76","0.06","365","2","365","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","pentafluorooxovanadium","pentafluorooxovanadium","","- F5 H12 N3 O V -","- F6.0006 H11.9976 N3 V0.9996 -","- F24.0024 H47.9904 N12 V3.9984 -","4","0.0208333","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0265","0.0247","","","0.0955","0.0993","","","","","","1.007","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021887","6.2986","0.0003","9.1638","0.0004","18.9044","0.0008","90","","90","","90","","1091.15","0.08","296","2","296","2","","","","","","","","5","I m m m","-I 2 2","71","pentafluorooxovanadium","pentafluorooxovanadium","","- F5 H12 N3 O V -","- F6 N3 V -","- F36 N18 V6 -","6","0.375","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0526","0.0462","","","0.1356","0.1416","","","","","","1.001","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021888","6.2738","0.0003","9.1388","0.0004","18.8424","0.0008","90","","90","","90","","1080.33","0.08","296","2","296","2","","","","","","","","5","I 2 2 2","I 2 2","23","tetrafluorodioxovanadium","tetrafluorodioxovanadium","","- F4 H12 N3 O2 V -","- F6 N3 V -","- F36 N18 V6 -","6","0.75","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0507","0.0443","","","0.1307","0.1386","","","","","","0.979","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021889","7.763","0.002","5.3386","0.001","11.875","0.002","90","","92.64","0.02","90","","491.62","0.18","295","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B8 O20 Sr8 -","4","1","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71069","MoKα","","0.0403","0.0314","","","0.033","0.0352","","","","1.2","1.2","1.17","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021890","3.882","0.002","5.3386","0.001","11.875","0.002","90","","92.64","0.02","90","","245.84","0.14","295","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","0.5","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71069","MoKα","","0.0404","0.0314","","","0.0331","0.0353","","","","1.2","1.2","1.17","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021891","9.4662","0.0011","13.2754","0.0007","11.8671","0.0016","88.815","0.011","91.651","0.011","91.473","0.011","1489.9","0.3","583","","295","","","","","","","","","3","P -1","-P 1","2","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B24 O60 Sr24 -","12","6","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.1299","0.04","","","0.0402","0.0582","","","","1.22","1.22","1.12","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021892","3.9001","0.0011","5.3685","0.0007","11.8671","0.0016","89.994","0.011","92.008","0.011","90.038","0.011","248.32","0.08","583","","295","","","","","","","","","3","P -1","-P 1","2","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","1","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.1317","0.0412","","","0.0423","0.0601","","","","1.26","1.26","1.15","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021893","3.9125","","5.3699","","11.8732","","90","","91.849","","90","","249.323","","668","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","0.5","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.0443","0.0299","","","0.0306","0.0355","","","","1.22","1.22","1.25","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021894","15.7531","0.00005","15.7531","0.00005","15.7531","0.00005","90","","90","","90","","3909.29","0.02","295","","295","","","","","","","","","3","I m -3","-I 2 2 3","204","","","","- Cd113.75 Mg31.37 Yb24 -","- Cd113.75 Mg31.3744 Yb24.01 -","- Cd113.75 Mg31.3744 Yb24.01 -","1","0.0208333","","Yamada, Tsunetomo; Takakura, Hiroyuki; de Boissieu, Marc; Tsai, An-Pang","Atomic structures of ternary Yb‒Cd‒Mg icosahedral quasicrystals and a 1/1 approximant","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1125","","10.1107/S2052520617013270","","x-ray","0.71073","MoKα","","0.032","0.0295","","","0.0686","0.0698","","","","","","1.174","","","","has coordinates","246114","2020-10-21","18:00:00",""
"2021895","11.3457","0.0012","3.8195","0.0005","6.9699","0.0008","90","","100.359","0.011","90","","297.12","0.06","150","","150","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.0537","0.0499","","","0.131","0.1342","","","","","","1.109","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021896","11.337","0.0013","3.8244","0.0005","6.9946","0.0008","90","","100.308","0.012","90","","298.37","0.06","293","2","293","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.0293","0.0279","","","0.0714","0.0725","","","","","","1.173","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021897","11.3419","0.0012","3.8198","0.0005","7.0103","0.0008","90","","100.298","0.011","90","","298.82","0.06","400","","400","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.04","0.0353","","","0.0893","0.0918","","","","","","1.081","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021898","20.6578","0.0006","8.922","0.0002","13.9144","0.0005","90","","129.181","0.001","90","","1987.92","0.11","290","","290","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.73) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.27) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.059","0.0377","","","0.0819","0.0861","","","","2.04","2.04","1.83","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021899","20.6416","0.0007","8.9068","0.0002","13.9075","0.0005","90","","129.118","0.001","90","","1983.77","0.11","280","","280","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.70) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.30) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0536","0.0356","","","0.083","0.0866","","","","2.15","2.15","1.93","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021900","20.6339","0.0007","8.8975","0.0002","13.9054","0.0004","90","","129.096","0.001","90","","1981.28","0.1","270","","270","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.67) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.33) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0484","0.0345","","","0.0802","0.0824","","","","2.23","2.23","2.02","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021901","20.6096","0.0007","8.8814","0.0003","13.8865","0.0004","90","","129.047","0.001","90","","1974.05","0.11","260","","260","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.61) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.39) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.041","0.0333","","","0.0819","0.0837","","","","2.49","2.49","2.33","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021902","20.5877","0.0006","8.8673","0.0002","13.8912","0.0004","90","","128.997","0.001","90","","1970.88","0.1","250","","250","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.60) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.40) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0477","0.0344","","","0.0766","0.0788","","","","2.09","2.09","1.91","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021903","20.5748","0.0007","8.853","0.0003","13.8869","0.0009","90","","128.962","0.001","90","","1966.83","0.16","240","","240","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2,4,6-triaminopyrimidinium(1+)) hydrogen trioxofluorophosphate(1-) (0.64) : (2,4,6-triaminopyrimidinium(2+)) trioxofluorophosphate(2-) (0.36) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0537","0.0352","","","0.0778","0.0816","","","","1.99","1.99","1.8","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021904","20.5719","0.0006","8.8396","0.0002","13.9003","0.0004","90","","128.924","0.001","90","","1966.53","0.1","230","","230","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.59) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.41) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0455","0.0339","","","0.08","0.0823","","","","2.17","2.17","2","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021905","20.5473","0.0007","8.8249","0.0002","13.8851","0.0005","90","","128.914","0.001","90","","1959.04","0.11","220","","220","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.56) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.44) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1–x trioxofluorophosphate(2–)1–x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0462","0.0337","","","0.0767","0.079","","","","2.12","2.12","1.93","","","","has coordinates","287890","2023-11-30","15:26:28",""
"2021906","20.5418","0.0007","8.812","0.0002","13.8845","0.0009","90","","128.89","0.001","90","","1956.23","0.15","210","","210","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0433","0.0329","","","0.0772","0.0796","","","","2.17","2.17","2.02","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021907","20.5237","0.0006","8.8033","0.0002","13.8813","0.0004","90","","128.85","0.001","90","","1953.22","0.1","200","","200","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0331","0.0289","","","0.0757","0.0768","","","","2.56","2.56","2.45","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021908","20.5134","0.0006","8.7963","0.0002","13.8768","0.0004","90","","128.806","0.001","90","","1951.27","0.1","190","","190","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.042","0.0323","","","0.0786","0.0808","","","","2.18","2.18","2.04","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021909","20.4891","0.0006","8.7848","0.0002","13.8632","0.0004","90","","128.781","0.001","90","","1945.18","0.1","180","","180","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0451","0.0339","","","0.0775","0.0798","","","","2.11","2.11","1.97","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021910","20.5006","0.0007","8.7803","0.0002","13.8618","0.0005","90","","128.797","0.001","90","","1944.64","0.11","170","","170","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0393","0.031","","","0.0743","0.0763","","","","2.13","2.13","2","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021911","20.4756","0.0007","8.7798","0.0003","13.8428","0.0005","90","","128.764","0.001","90","","1940.4","0.12","160","","160","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0425","0.0315","","","0.0772","0.0795","","","","2.11","2.11","1.95","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021912","20.463","0.0006","8.7767","0.0002","13.8368","0.0005","90","","128.717","0.001","90","","1938.95","0.1","150","","150","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0387","0.0305","","","0.0782","0.0802","","","","2.21","2.21","2.07","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021913","20.4273","0.0006","8.7714","0.0002","13.7988","0.0007","90","","128.623","0.001","90","","1931.62","0.12","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0326","0.0279","","","0.0733","0.0744","","","","2.26","2.26","2.16","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021914","4.101","0.002","11.892","0.007","13.092","0.008","93.491","0.009","97.769","0.01","90.28","0.01","631.4","0.6","298","2","298.15","","","","","","","","","4","P -1","-P 1","2","","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C28 H28 N4 O8 -","2","1","EB5067","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","","0.71073","MoKα","","0.0509","0.0443","","","0.1155","0.1218","","","","","","1.049","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021915","4.7832","0.0007","11.6783","0.0017","21.859","0.003","90","","93.999","0.002","90","","1218.1","0.3","298","2","298.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H14 N2 O3 -","- C13 H14 N2 O3 -","- C52 H56 N8 O12 -","4","1","","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","x-ray","0.71073","MoKα","","0.0583","0.0489","","","0.1233","0.131","","","","","","1.075","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021916","9.9374","0.0005","14.3212","0.0006","18.2929","0.0011","72.196","0.004","81.185","0.005","82.068","0.004","2437.9","0.2","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H28 N4 O6 -","- C26 H28 N4 O6 -","- C104 H112 N16 O24 -","4","2","EB5067","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","x-ray","1.54184","CuKα","","0.0617","0.0482","","","0.1233","0.1346","","","","","","1.039","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021917","8.881","0.002","6.0754","0.0016","11.995","0.003","90","","91.021","0.004","90","","647.1","0.3","298","2","298.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C13 H13 N3 O4 -","- C13 H13 N3 O4 -","- C26 H26 N6 O8 -","2","1","EB5067","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","x-ray","0.71073","MoKα","","0.0645","0.0499","","","0.1161","0.1256","","","","","","1.041","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021918","11.9565","0.001","5.7973","0.0005","20.2355","0.0016","90","","96.805","0.001","90","","1392.8","0.2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H12 N4 O6 -","- C13 H12 N4 O6 -","- C52 H48 N16 O24 -","4","1","","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","x-ray","0.71073","MoKα","","0.0463","0.0372","","","0.0961","0.1025","","","","","","1.032","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021919","8.8782","0.0013","6.9117","0.001","16.398","0.002","90","","98.288","0.006","90","","995.7","0.2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C12 H4 N4 -","- C12 H4 N4 -","- C48 H16 N16 -","4","0.5","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0823","0.0462","","","0.1083","0.118","","","","","","1.06","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021920","9.8303","0.0009","5.4679","0.0005","19.2479","0.0017","90","","102.417","0.005","90","","1010.4","0.16","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H2 F2 N4 -","- C12 H2 F2 N4 -","- C48 H8 F8 N16 -","4","1","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0798","0.0509","","","0.111","0.124","","","","","","1.045","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021921","10.1713","0.0019","5.867","0.0012","8.8512","0.0017","90","","106.969","0.007","90","","505.2","0.17","100","2","100","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- C12 H2 F2 N4 -","- C12 H2 F2 N4 -","- C24 H4 F4 N8 -","2","0.25","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0622","0.0469","","","0.1018","0.1091","","","","","","1.095","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021922","9.1905","0.0018","8.0558","0.0017","14.564","0.003","90","","90","","90","","1078.3","0.4","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C12 F4 N4 -","- C12 F4 N4 -","- C48 F16 N16 -","4","0.5","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.1403","0.0708","","","0.1147","0.133","","","","","","1.119","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021923","19.8403","0.0007","6.3303","0.0002","19.0314","0.0007","90","","90","","90","","2390.25","0.14","243","2","243","2","","","","","","","","5","P c a 21","P 2c -2ac","29","1, 2 diammonium penta-chloro bismuthate [(NH3)2(CH2)3]BiCl5","","","- C3 H12 Bi Cl5 N2 -","- C3 H12 Bi Cl5 N2 -","- C24 H96 Bi8 Cl40 N16 -","8","2","RA5062","Abdel-Aal, Seham K.; Abdel-Rahman, Ahmed S.; Gamal, Wafia M.; Abdel-Kader, Mohamed; Ayoub, Hany S.; El-Sherif, Ashraf F.; Kandeel, M. F.; Bozhko, S.; Yakimov, E. E.; Yakimov, E. B.","Crystal structure, vibrational spectroscopy and optical properties of a one-dimensional organic–inorganic hybrid perovskite of [NH3CH2CH(NH3)CH2]BiCl5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","5","880","","10.1107/S2052520619011314","","x-ray","0.71073","MoKα","","0.0315","0.0226","","","0.0393","0.0416","","","","","","1.051","","","","has coordinates","288248","2023-12-12","12:55:27",""
"2021924","28.7121","0.0003","28.7121","0.0003","28.7121","0.0003","90","","90","","90","","23669.8","0.4","293","","293","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- C18 H33 Eu5 O18 -","- C18 H33 Eu5 O18 -","- C576 H1056 Eu160 O576 -","32","0.333333","","Abdallah, Amal; Ammar, Souad; Ban, Voraksmy; Sibille, Romain; Francois, Michel","Ab initio structure determination of [Eu5(C2H4O2)6(CH3CO2)3] n by X-ray powder diffraction","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","6","592","","10.1107/S2052520618012982","powder diffraction","","0.776651","Synchrotron","","","","","","","","","0.076","68.1","","","","","","","has coordinates","246245","2020-10-21","18:00:00",""
"2022007","6.092","0.0003","3.4919","0.0002","11.8481","0.0005","90","","103.898","0.002","90","","244.66","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0132","0.0132","","","0.039","0.039","","","","","","1.1687","","","","has coordinates","250586","2020-10-21","18:00:00",""
"2022008","9.3255","0.001","5.4503","0.001","9.04","0.001","90","","101.474","0.001","90","","450.29","0.11","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56085","AgKα","","0.0151","0.0147","","","0.0395","0.0397","","","","","","1.0597","","","","has coordinates","250587","2020-10-21","18:00:00",""
"2022009","11.1055","0.0001","11.6712","0.0001","18.0627","0.0001","90","","102.675","0.0003","90","","2284.13","0.03","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C33 H23 N O -","- C33 H23 N O -","- C132 H92 N4 O4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0121","0.0115","","","0.0286","0.0288","","","","","","1.1353","","","","has coordinates","250588","2020-10-21","18:00:00",""
"2022010","9.659","0.001","9.672","0.001","10.739","0.001","90","","90","","90","","1003.26","0.17","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H14 N2 O7 -","- C6 H14 N2 O7 -","- C24 H56 N8 O28 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0133","0.0133","","","0.0331","0.0331","","","","","","1.0274","","","","has coordinates","250589","2020-10-21","18:00:00",""
"2022011","9.902","0.003","9.248","0.003","10.166","0.002","90","","90","","90","","930.9","0.5","9","2","9","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0558","0.03","","","0.0449","0.0613","","","","","","0.9388","","","","has coordinates","250590","2020-10-21","18:00:00",""
"2022012","11.624","0.002","16.748","0.003","24.018","0.005","90","","90","","90","","4675.8","1.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41 H77.768 N2 O15.884 -","- C41 H77.768 N2 O15.884 -","- C164 H311.072 N8 O63.536 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","synchrotron","","0.023","0.023","","","0.0592","0.0592","","","","","","1.0854","","","","has coordinates","250591","2020-10-21","18:00:00",""
"2022013","5.2951","0.0003","8.1213","0.0004","27.256","0.002","90","","90","","90","","1172.09","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H14 N2 O4 -","- C12 H14 N2 O4 -","- C48 H56 N8 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.54","Synchrotron","","0.0204","0.0201","","","0.0484","0.0485","","","","","","1.0996","","","","has coordinates","250592","2020-10-21","18:00:00",""
"2022014","11.379","0.0002","10.5694","0.0002","13.1314","0.0002","90","","90","","90","","1579.3","0.05","120","0.2","120","0.2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0219","0.0219","","","0.0552","0.0552","","","","","","1.038","","","","has coordinates","250593","2020-10-21","18:00:00",""
"2022015","10.7764","0.001","9.1947","0.0009","4.7788","0.0005","90","","106.87","0.02","90","","453.13","0.09","20","","20","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0159","0.0148","","","0.0359","0.0362","","","","","","0.9499","","","","has coordinates","250594","2020-10-21","18:00:00",""
"2022016","7.2934","0.0002","7.8145","0.0002","10.2181","0.0003","87.055","0.001","70.569","0.001","72.898","0.001","524.22","0.03","110","0.1","110","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C9 H14 N2 O2 S -","- C9 H14 N2 O2 S -","- C18 H28 N4 O4 S2 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0256","0.0256","","","0.019","0.019","","","","","","1.0767","","","","has coordinates","250595","2020-10-21","18:00:00",""
"2022017","11.827","0.002","7.875","0.002","23.504","0.005","90","","90","","90","","2189.1","0.8","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C112 H88 N8 O16 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0322","0.0269","","","0.0652","0.0674","","","","","","1.108","","","","has coordinates","250596","2020-10-21","18:00:00",""
"2022018","5.789","0.0008","5.9387","0.0007","12.2516","0.0014","90","","90","","90","","421.2","0.09","23","1","23","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0102","0.0101","","","0.0238","0.0239","","","","","","1.2342","","","","has coordinates","250597","2020-10-21","18:00:00",""
"2022019","6.0954","0.0002","3.4948","0.0001","11.8499","0.0003","90","","103.939","0.0009","90","","244.996","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0176","0.0176","","","0.0467","0.0467","","","","","","1.2389","","","","has coordinates","250598","2020-10-21","18:00:00",""
"2022020","13.089","0.002","5.329","0.001","15.921","0.006","90","","108.57","0.02","90","","1052.7","0.5","100","5","100","5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H16 N2 O3 S -","- C8 H16 N2 O3 S -","- C32 H64 N8 O12 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0374","0.0259","","","0.0451","0.0507","","","","","","1.0578","","","","has coordinates","250599","2020-10-21","18:00:00",""
"2022021","9.866","0.007","9.25","0.007","10.149","0.006","90","","90","","90","","926.2","1.1","50","2","50","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0273","0.0247","","","0.051","0.0516","","","","","","1.0882","","","","has coordinates","250600","2020-10-21","18:00:00",""
"2022022","6.095","0.0005","3.4881","0.0003","11.8462","0.0009","90","","103.842","0.003","90","","244.54","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0179","","","0.0542","0.0542","","","","","","1.5736","","","","has coordinates","250601","2020-10-21","18:00:00",""
"2022023","7.984","0.002","9.535","0.003","18.352","0.005","90","","90","","90","","1397.1","0.7","23","2","23","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H19 N3 O6 -","- C13 H19 N3 O6 -","- C52 H76 N12 O24 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0356","0.0356","","","0.0425","0.0425","","","","","","0.9844","","","","has coordinates","250602","2020-10-21","18:00:00",""
"2022024","12.925","0.003","8.273","0.002","23.954","0.005","90","","90","","90","","2561.4","1","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H11 N O3 -","- C16 H11 N O3 -","- C128 H88 N8 O24 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0369","0.031","","","0.082","0.0856","","","","","","1.0595","","","","has coordinates","250603","2020-10-21","18:00:00",""
"2022025","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5996","synchrotron","","0.0276","0.0171","","","0.0445","0.0446","","","","","","0.6809","","","","has coordinates","250604","2020-10-21","18:00:00",""
"2022026","7.2359","0.0005","7.3713","0.0005","9.4768","0.0007","90","","98.403","0.01","90","","500.05","0.06","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0215","0.0186","","","0.0467","0.0477","","","","","","1.0492","","","","has coordinates","250605","2020-10-21","18:00:00",""
"2022027","5.4491","0.0003","7.3962","0.0004","8.1337","0.0004","79.382","0.004","73.191","0.005","69.544","0.005","292.75","0.03","100","","100","","","","","","","","","5","P 1","P 1","1","","","","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","1","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0175","0.0172","","","0.0407","0.0408","","","","","","1.0353","","","","has coordinates","250606","2020-10-21","18:00:00",""
"2022028","9.853","0.004","9.251","0.005","10.145","0.002","90","","90","","90","","924.7","0.7","30","2","30","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.03","0.0263","","","0.0546","0.0555","","","","","","1.0868","","","","has coordinates","250607","2020-10-21","18:00:00",""
"2022029","9.884","0.006","9.253","0.006","10.155","0.003","90","","90","","90","","928.7","0.9","75","2","75","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0307","0.0267","","","0.0679","0.0691","","","","","","1.0666","","","","has coordinates","250608","2020-10-21","18:00:00",""
"2022030","7.4541","0.0015","9.4918","0.0019","9.7287","0.0019","90","","90","","90","","688.3","0.2","50","2","50","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0137","0.0132","","","0.0321","0.0322","","","","","","1.0669","","","","has coordinates","250609","2020-10-21","18:00:00",""
"2022031","7.431","0.006","13.769","0.009","14.944","0.013","90","","90","","90","","1529","2","25","","25","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C17 H21 N O4 -","- C17 H21 N O4 -","- C68 H84 N4 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKa","","0.0178","0.0147","","","0.0318","0.0324","","","","","","0.7185","","","","has coordinates","250610","2020-10-21","18:00:00",""
"2022032","6.0988","0.0002","3.4954","0.0001","11.8455","0.0004","90","","103.927","0.002","90","","245.096","0.014","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0203","0.0203","","","0.0523","0.0523","","","","","","1.2128","","","","has coordinates","250611","2020-10-21","18:00:00",""
"2022033","6.0939","0.0003","3.4965","0.0002","11.8441","0.0005","90","","103.951","0.002","90","","244.92","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0172","0.0172","","","0.0446","0.0446","","","","","","1.1938","","","","has coordinates","250612","2020-10-21","18:00:00",""
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"2022035","7.7161","0.0008","9.8337","0.001","7.5131","0.0008","90","","100.523","0.005","90","","560.49","0.1","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C16 H28 N12 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKa","","0.0284","0.0227","","","0.0553","0.0591","","","","","","1.209","","","","has coordinates","250614","2020-10-21","18:00:00",""
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"2022037","7.4587","0.0007","9.4928","0.0009","9.725","0.0009","90","","90","","90","","688.57","0.11","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0154","0.0152","","","0.0345","0.0346","","","","","","1.1898","","","","has coordinates","250616","2020-10-21","18:00:00",""
"2022038","8.5755","0.0003","10.1627","0.0003","14.2676","0.0002","90","","95.249","0.002","90","","1238.21","0.06","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H17 N O2 -","- C16 H17 N O2 -","- C64 H68 N4 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0394","0.023","","","0.0432","0.0577","","","","","","1.0322","","","","has coordinates","250617","2020-10-21","18:00:00",""
"2022039","11.4425","0.0003","10.6106","0.0003","13.1558","0.0004","90","","90","","90","","1597.27","0.08","20","0.1","20","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0275","0.0275","","","0.0677","0.0677","","","","","","1.0758","","","","has coordinates","250618","2020-10-21","18:00:00",""
"2022040","6.825","0.0014","9.042","0.0018","21.728","0.004","90","","90","","90","","1340.9","0.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H21 N3 O5 -","- C11 H21 N3 O5 -","- C44 H84 N12 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0333","0.0261","","","0.0451","0.0462","","","","","","1.2975","","","","has coordinates","250619","2020-10-21","18:00:00",""
"2022041","6.0937","0.0004","3.4929","0.0002","11.8533","0.0007","90","","103.948","0.002","90","","244.85","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0143","0.0143","","","0.0406","0.0406","","","","","","1.241","","","","has coordinates","250620","2020-10-21","18:00:00",""
"2022042","9.1735","0.0001","11.4736","0.0002","5.4171","0.0001","90","","90","","90","","570.166","0.016","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C4 H9 N O3 -","- C4 H9 N O3 -","- C16 H36 N4 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0156","0.0152","","","0.0356","0.0359","","","","","","1.1821","","","","has coordinates","250621","2020-10-21","18:00:00",""
"2022043","9.854","0.0002","9.249","0.0002","10.144","0.0002","90","","90","","90","","924.52","0.03","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0271","0.0246","","","0.0489","0.0495","","","","","","1.0988","","","","has coordinates","250622","2020-10-21","18:00:00",""
"2022044","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0101","0.01","","","0.0247","0.0247","","","","","","1.0759","","","","has coordinates","250623","2020-10-21","18:00:00",""
"2022045","7.235","0.002","13.056","0.004","14.415","0.004","90","","90","","90","","1361.6","0.7","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.028","0.0272","","","0.0416","0.042","","","","","","0.6573","","","","has coordinates","250624","2020-10-21","18:00:00",""
"2022046","9.598","0.002","8.939","0.001","12.17","0.001","90","","108.75","0.01","90","","988.7","0.3","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C18 H28 N4 O5 -","- C18 H28 N4 O5 -","- C36 H56 N8 O10 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0115","0.0114","","","0.0303","0.0303","","","","","","1.234","","","","has coordinates","250625","2020-10-21","18:00:00",""
"2022047","8.3222","0.0002","9.5441","0.0002","27.0123","0.0006","90","","90","","90","","2145.53","0.08","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H18 N2 O4 S -","- C8 H18 N2 O4 S -","- C64 H144 N16 O32 S8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0149","0.0149","","","0.0367","0.0367","","","","","","1.0616","","","","has coordinates","250626","2020-10-21","18:00:00",""
"2022048","11.0104","0.0003","10.0398","0.0002","18.604","0.0004","90","","97.32","0.002","90","","2039.77","0.08","10","","10","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0336","0.0335","","","0.0657","0.0658","","","","","","1.04","","","","has coordinates","279947","2022-12-20","10:58:43",""
"2022049","6.0889","0.0002","3.487","0.0001","11.8299","0.0003","90","","103.93","0.001","90","","243.786","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0116","0.0116","","","0.0368","0.0368","","","","","","1.3975","","","","has coordinates","250628","2020-10-21","18:00:00",""
"2022050","5.7913","0.0003","8.2458","0.0006","8.9223","0.001","116.823","0.008","104.589","0.009","91.602","0.005","362.99","0.06","90","0.1","90","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C16 H16 N4 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0287","0.0249","","","0.0569","0.0579","","","","","","1.3413","","","","has coordinates","250629","2020-10-21","18:00:00",""
"2022051","7.4871","0.0016","9.4966","0.0019","9.7078","0.0019","90","","90","","90","","690.2","0.2","12","2","12","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0138","0.0135","","","0.0299","0.03","","","","","","1.1373","","","","has coordinates","250630","2020-10-21","18:00:00",""
"2022052","8.789","0.001","12.474","0.001","13.279","0.001","90","","106.578","0.001","90","","1395.3","0.2","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.503","synchrotron","","0.0206","0.0203","","","0.0506","0.0509","","","","","","1.0718","","","","has coordinates","250631","2020-10-21","18:00:00",""
"2022053","12.402","0.003","6.47","0.002","6.321","0.002","90","","93.69","0.02","90","","506.2","0.3","100","","100","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- C6 H8 O2 -","- C6 H8 O2 -","- C24 H32 O8 -","4","0.5","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.21784","synchrotron","","0.025","0.025","","","0.0649","0.0649","","","","","","1.2633","","","","has coordinates","250632","2020-10-21","18:00:00",""
"2022054","6.0931","0.0004","3.4921","0.0002","11.8409","0.0007","90","","103.842","0.002","90","","244.63","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0179","","","0.0553","0.0553","","","","","","1.5601","","","","has coordinates","250633","2020-10-21","18:00:00",""
"2022055","6.0903","0.0002","3.4959","0.0001","11.8348","0.0003","90","","103.917","0.001","90","","244.579","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0205","0.0205","","","0.0515","0.0515","","","","","","1.1995","","","","has coordinates","250634","2020-10-21","18:00:00",""
"2022056","7.875","0.002","9.892","0.002","18.843","0.004","90","","90","","90","","1467.9","0.6","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H14 N2 O2 -","- C19 H14 N2 O2 -","- C76 H56 N8 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0156","0.0155","","","0.0385","0.0385","","","","","","1.1819","","","","has coordinates","250635","2020-10-21","18:00:00",""
"2022057","8.977","0.007","9.186","0.007","10.003","0.007","90","","90","","90","","824.9","1.1","85","2","85","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C H6 N O3 P -","- C H6 N O3 P -","- C8 H48 N8 O24 P8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0283","0.0192","","","0.0435","0.0465","","","","","","1.1385","","","","has coordinates","250636","2020-10-21","18:00:00",""
"2022058","5.8389","0.0002","19.3579","0.0005","8.0338","0.0003","90","","97.203","0.002","90","","900.88","0.05","105","0.1","105","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H11 N4 O4 P -","- C5 H11 N4 O4 P -","- C20 H44 N16 O16 P4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0759","0.0353","","","0.0608","0.0728","","","","","","0.9736","","","","has coordinates","250637","2020-10-21","18:00:00",""
"2022059","7.4583","0.0016","9.4892","0.0019","9.7301","0.0019","90","","90","","90","","688.6","0.2","12","2","12","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0129","0.0129","","","0.0277","0.0277","","","","","","1.1768","","","","has coordinates","250638","2020-10-21","18:00:00",""
"2022060","6.0988","0.0001","3.497","0.0002","11.8494","0.0002","90","","103.922","0.002","90","","245.294","0.015","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0139","0.0139","","","0.037","0.037","","","","","","1.1503","","","","has coordinates","250639","2020-10-21","18:00:00",""
"2022061","4.0515","0.0002","10.1749","0.0007","17.6519","0.0009","90","","90","","90","","727.67","0.07","90","0.2","90","0.2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C9 H6 O S -","- C9 H6 O S -","- C36 H24 O4 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0283","0.0265","","","0.0636","0.0642","","","","","","0.9945","","","","has coordinates","250640","2020-10-21","18:00:00",""
"2022062","8.121","0.004","9.299","0.006","12.532","0.005","90","","91.21","0.02","90","","946.2","0.9","9","2","9","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H26.269 N3 O7.634 -","- C15 H26.2688 N3 O7.63441 -","- C30 H52.5376 N6 O15.2688 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5","synchrotron","","0.0106","0.0106","","","0.0241","0.0241","","","","","","1.2979","","","","has coordinates","250641","2020-10-21","18:00:00",""
"2022063","9.507","0.0001","9.9649","0.0001","11.0233","0.0001","94.182","0.001","100.118","0.001","91.432","0.001","1024.57","0.018","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C17 H30 F N3 O9 -","- C17 H30 F N3 O9 -","- C34 H60 F2 N6 O18 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0293","0.0216","","","0.0595","0.0628","","","","","","1.5195","","","","has coordinates","250642","2020-10-21","18:00:00",""
"2022064","8.741","0.002","9.42","0.002","11.989","0.002","90","","95.49","0.03","90","","982.6","0.4","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H29 N5 O6 -","- C15 H29 N5 O6 -","- C30 H58 N10 O12 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0106","0.0106","","","0.0274","0.0274","","","","","","1.2508","","","","has coordinates","250643","2020-10-21","18:00:00",""
"2022065","8.6224","0.0002","7.0489","0.0002","9.8061","0.0002","90","","106.486","0.002","90","","571.5","0.02","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H16 Cl2 N2 O3 -","- C6 H16 Cl2 N2 O3 -","- C12 H32 Cl4 N4 O6 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0369","0.0248","","","0.0479","0.0556","","","","","","1.0417","","","","has coordinates","250644","2020-10-21","18:00:00",""
"2022066","4.8462","0.0019","13.901","0.006","16.316","0.007","90","","90","","90","","1099.2","0.8","20","","20","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H14 N2 O5 -","- C10 H14 N2 O5 -","- C40 H56 N8 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0213","0.019","","","0.0443","0.0449","","","","","","0.9073","","","","has coordinates","250645","2020-10-21","18:00:00",""
"2022067","11.047","0.001","10.129","0.001","18.652","0.002","90","","97.223","0.003","90","","2070.5","0.4","70","","70","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0319","0.0319","","","0.067","0.067","","","","","","1.0121","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022068","6.091","0.0003","3.4928","0.0002","11.8372","0.0006","90","","103.901","0.002","90","","244.46","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0123","0.0123","","","0.037","0.037","","","","","","1.2518","","","","has coordinates","250647","2020-10-21","18:00:00",""
"2022069","10.978","0.001","10.006","0.001","18.488","0.002","90","","97.223","0.004","90","","2014.7","0.3","35","","35","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0216","0.0195","","","0.0443","0.0455","","","","","","0.9416","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022070","9.948","0.0002","7.9637","0.0002","4.9826","0.0001","90","","83.13","0.01","90","","391.902","0.017","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H13 Cl N2 O2 -","- C5 H13 Cl N2 O2 -","- C10 H26 Cl2 N4 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0139","0.0139","","","0.0304","0.0304","","","","","","0.9514","","","","has coordinates","250649","2020-10-21","18:00:00",""
"2022071","10.207","0.006","4.78","0.003","11.955","0.007","90","","101.39","0.01","90","","571.8","0.6","20","1","20","1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C8 H17 N3 O5 -","- C8 H17 N3 O5 -","- C16 H34 N6 O10 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0136","0.0131","","","0.032","0.0322","","","","","","1.2761","","","","has coordinates","250650","2020-10-21","18:00:00",""
"2022072","4.2427","0.0004","5.9648","0.0005","10.5801","0.001","105.736","0.005","94.912","0.005","91.927","0.004","256.32","0.04","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H4 N2 O S -","- C4 H4 N2 O S -","- C8 H8 N4 O2 S2 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0171","","","0.0455","0.0458","","","","","","1.2467","","","","has coordinates","250651","2020-10-21","18:00:00",""
"2022073","6.0867","0.0001","6.0867","0.0001","8.4958","0.0004","90","","90","","90","","314.752","0.017","15","1","15","1","","","","","","","","3","I -4","I -4","82","","","","- C1.25 H3 O -","- C1.25 H3 O -","- C10 H24 O8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0106","0.0106","","","0.0286","0.0286","","","","","","1.5258","","","","has coordinates","250652","2020-10-21","18:00:00",""
"2022074","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C4 H3 N3 O -","- C4 H3 N3 O -","- C16 H12 N12 O4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0301","0.0265","","","0.0622","0.0658","","","","","","1.0485","","","","has coordinates","250653","2020-10-21","18:00:00",""
"2022075","11.0299","0.0002","10.0921","0.0002","18.6365","0.0003","90","","97.238","0.002","90","","2057.99","0.07","100","","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0343","0.0341","","","0.0621","0.0622","","","","","","1.0398","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022076","4.8818","0.0002","11.2009","0.0005","11.2335","0.0005","90","","92.621","0.002","90","","613.61","0.05","90","0.2","90","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 O3 -","- C7 H6 O3 -","- C28 H24 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0279","0.0239","","","0.0588","0.0601","","","","","","1.125","","","","has coordinates","250655","2020-10-21","18:00:00",""
"2022077","6.0893","0.0002","3.4965","0.0001","11.8311","0.0004","90","","103.883","0.002","90","","244.54","0.014","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0237","0.0237","","","0.0545","0.0545","","","","","","1.0558","","","","has coordinates","250656","2020-10-21","18:00:00",""
"2022078","9.572","0.003","10.039","0.003","10.548","0.003","90","","90","","90","","1013.6","0.5","110","5","110","5","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H16 N2 O6 -","- C6 H16 N2 O6 -","- C24 H64 N8 O24 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71068","MoKα","","0.0136","0.0128","","","0.0289","0.0291","","","","","","0.9561","","","","has coordinates","250657","2020-10-21","18:00:00",""
"2022079","6.922","0.001","6.501","0.001","11.262","0.001","90","","90.485","0.001","90","","506.77","0.12","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.503","synchrotron","","0.0318","0.0264","","","0.0991","0.1106","","","","","","1.1205","","","","has coordinates","250658","2020-10-21","18:00:00",""
"2022080","13.659","0.003","6.256","0.001","12.862","0.003","90","","107","0.03","90","","1051","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C52 H40 N8 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5","synchrotron","","0.0241","0.0216","","","0.0569","0.0579","","","","","","1.0739","","","","has coordinates","250659","2020-10-21","18:00:00",""
"2022081","5.4315","0.0001","9.8019","0.0001","17.3505","0.0002","90","","90","","90","","923.72","0.02","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H15 Cl N2 O3 -","- C6 H15 Cl N2 O3 -","- C24 H60 Cl4 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.475","synchrotron","","0.0147","0.0145","","","0.0367","0.0368","","","","","","1.1883","","","","has coordinates","250660","2020-10-21","18:00:00",""
"2022082","8.845","0.002","9.057","0.002","12.364","0.003","90","","94.56","0.03","90","","987.3","0.4","20","2","20","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C17 H27 N3 O6 -","- C17 H27 N3 O6 -","- C34 H54 N6 O12 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0182","0.0175","","","0.0415","0.0417","","","","","","1.1842","","","","has coordinates","250661","2020-10-21","18:00:00",""
"2022549","10.4887","0.0004","6.9632","0.0002","19.8755","0.0007","90","","99.441","0.002","90","","1431.94","0.09","298","","298","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","UM5054","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0995","0.0567","","","0.1379","0.188","","","","","","1.055","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:54",""
"2022550","10.416","0.0006","6.8137","0.0004","19.69","0.002","90","","99.691","0.006","90","","1377.49","0.18","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0758","0.0367","","","0.0837","0.0998","","","","","","1.036","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022551","10.3807","0.0007","6.743","0.0005","19.605","0.003","90","","99.757","0.008","90","","1352.4","0.2","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0725","0.0337","","","0.077","0.0921","","","","","","1.034","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022552","10.3374","0.0018","6.629","0.003","19.466","0.004","90","","99.78","0.008","90","","1314.6","0.7","299.7","","299.7","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.1377","0.0486","","","0.089","0.1093","","","","","","1.05","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022553","10.3045","0.0006","6.5805","0.0004","19.408","0.002","90","","99.823","0.006","90","","1296.74","0.17","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0621","0.0317","","","0.0723","0.0851","","","","","","1.033","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022554","10.276","0.0005","6.5173","0.0003","19.3323","0.0019","90","","99.826","0.005","90","","1275.73","0.15","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0586","0.0327","","","0.0774","0.0886","","","","","","1.081","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022555","10.2411","0.0011","6.4507","0.0006","19.247","0.004","90","","99.913","0.013","90","","1252.5","0.3","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.1102","0.0461","","","0.0947","0.1225","","","","","","1.059","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022556","10.2225","0.0008","6.4019","0.0005","19.203","0.003","90","","99.864","0.008","90","","1238.1","0.2","290.5","","290.5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0772","0.0392","","","0.0836","0.1015","","","","","","1.038","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022557","10.1831","0.0009","6.3399","0.0005","19.111","0.004","90","","99.868","0.011","90","","1215.5","0.3","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0922","0.0487","","","0.124","0.15","","","","","","1.042","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022558","10.1864","0.0008","6.3323","0.0005","19.118","0.003","90","","99.822","0.009","90","","1215.1","0.2","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0821","0.0426","","","0.0948","0.1118","","","","","","1.053","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022559","10.1302","0.0004","6.2215","0.0003","18.955","0.0018","90","","99.899","0.005","90","","1176.85","0.13","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0664","0.0361","","","0.082","0.0969","","","","","","1.035","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022560","10.0953","0.0004","6.1527","0.0003","18.8502","0.0018","90","","99.934","0.005","90","","1153.29","0.13","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0725","0.0361","","","0.0794","0.0962","","","","","","1.07","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022561","10.0607","0.0006","6.0918","0.0004","18.733","0.003","90","","99.951","0.007","90","","1130.8","0.2","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0637","0.0383","","","0.0909","0.1069","","","","","","1.108","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022562","10.0326","0.0006","6.0553","0.0004","18.571","0.003","90","","100.029","0.007","90","","1111","0.2","290.5","","290.5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0621","0.0366","","","0.088","0.1024","","","","","","1.092","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022563","10.0002","0.0005","6.0842","0.0003","18.352","0.002","90","","100.026","0.006","90","","1099.54","0.14","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0581","0.0332","","","0.075","0.086","","","","","","1.077","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022564","9.9832","0.0007","6.0752","0.0004","18.29","0.003","90","","100.005","0.009","90","","1092.4","0.2","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0699","0.0403","","","0.0995","0.116","","","","","","1.088","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022565","9.9663","0.0007","6.0642","0.0004","18.252","0.003","90","","100.025","0.009","90","","1086.3","0.2","273.15","","273.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0845","0.0496","","","0.12","0.14","","","","","","0.998","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022738","16.5847","0.3","12.3","0.1","16.5847","0.3","90","","58.0757","0.9","90","","2871","8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Pigment Orange 13, alpha phase","(4Z,4'Z)-4,4'-((3,3'-dichloro-[1,1'-biphenyl]-4,4'-diyl)bis(hydrazin-2-yl-1-ylidene))bis(5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one)","","- C32 H24 Cl2 N8 O2 -","- C32 H24 Cl2 N8 O2 -","- C128 H96 Cl8 N32 O8 -","4","1","","Gorelik, Tatiana E.; Bekő, Sàndor L; Teteruk, Jaroslav; Heyse, Winfried; Schmidt, Martin U.","Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C<sub>32</sub>H<sub>24</sub>Cl<sub>2</sub>N<sub>8</sub>O<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 2","122","137","10.1107/S2052520623000720","","electron","0.0197","","","","","","","","","","","","","","","","","","has coordinates","283571","2023-05-06","10:43:01",""
"2022874","10.2847","0.0009","8.9809","0.0001","11.21","0.0004","90","","114.598","0.007","90","","941.46","0.1","296","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0373","0.0317","","","0.0835","0.0898","","","","","","0.986","","","","has coordinates,has Fobs","286863","2023-10-10","02:15:27",""
"2022875","10.1323","0.0013","8.88899","0.00015","11.0453","0.0004","90","","114.957","0.009","90","","901.91","0.14","296","2","296","2","430000","","430000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0355","0.0334","","","0.0985","0.1","","","","","","1.04","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:33",""
"2022876","9.997","0.003","8.8025","0.0003","10.9003","0.0008","90","","115.28","0.02","90","","867.3","0.3","296","2","296","2","910000","","910000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0379","0.0355","","","0.1048","0.1067","","","","","","1.108","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:35",""
"2022877","9.934","0.002","8.7538","0.0002","10.8339","0.0006","90","","115.517","0.014","90","","850.2","0.2","296","2","296","2","1150000","","1150000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0331","0.0314","","","0.0856","0.0872","","","","","","1.008","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:44",""
"2022878","9.842","0.003","8.7061","0.0003","10.7364","0.001","90","","115.68","0.02","90","","829.1","0.3","296","2","296","2","1650000","","1650000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0536","0.0519","","","0.1696","0.1713","","","","","","1.158","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:47",""
"2022879","9.788","0.002","8.6889","0.0003","10.66","0.0007","90","","115.607","0.017","90","","817.6","0.2","296","2","296","2","1970000","","1970000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0246","0.0233","","","0.0704","0.0714","","","","","","1.047","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:57",""
"2022880","9.7195","0.0012","8.6486","0.0002","10.59","0.0004","90","","115.709","0.009","90","","802.07","0.12","296","2","296","2","2320000","","2320000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0207","0.0194","","","0.0585","0.0594","","","","","","1.127","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:59",""
"2022881","9.637","0.0013","8.6017","0.0002","10.4967","0.0004","90","","115.788","0.009","90","","783.46","0.13","296","2","296","2","2740000","","2740000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0241","0.0233","","","0.0603","0.0609","","","","","","1.056","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:09",""
"2022882","9.6171","0.0013","8.5889","0.0002","10.4726","0.0004","90","","115.81","0.01","90","","778.75","0.13","296","2","296","2","3050000","","3050000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0303","0.0295","","","0.0816","0.0824","","","","","","1.126","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:20",""
"2022883","9.5973","0.0015","8.5648","0.0002","10.4284","0.0004","90","","115.854","0.011","90","","771.4","0.14","296","2","296","2","3330000","","3330000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0371","0.036","","","0.1007","0.1012","","","","","","1.101","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022884","9.4705","0.0013","8.5022","0.0002","10.2962","0.0004","90","","115.934","0.01","90","","745.56","0.12","296","2","296","2","4190000","","4190000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0223","0.0217","","","0.0607","0.0611","","","","","","1.099","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022885","9.4109","0.0011","8.4696","0.0001","10.2258","0.0003","90","","115.972","0.009","90","","732.75","0.1","296","2","296","2","4710000","","4710000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0343","0.0338","","","0.1318","0.1323","","","","","","1.284","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022886","9.3544","0.0014","8.4389","0.0002","10.1587","0.0004","90","","115.998","0.011","90","","720.79","0.13","296","2","296","2","5420000","","5420000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0227","0.022","","","0.067","0.0677","","","","","","1.045","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022887","9.2978","0.0012","8.4056","0.0002","10.0857","0.0004","90","","116.015","0.009","90","","708.37","0.11","296","2","296","2","5910000","","5910000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0197","0.0191","","","0.0479","0.0485","","","","","","1.012","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022888","13.70079","0.00019","7.16238","0.0001","25.8688","0.0004","90","","90","","90","","2538.51","0.06","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Deferiprone form IV","","","- C7 H9 N O2 -","- C7 H9 N O2 -","- C112 H144 N16 O32 -","16","2","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0519","0.0415","","","0.1098","0.1167","","","","","","1.055","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:31",""
"2022889","22.55","0.004","22.55","0.004","6.8267","0.0001","90","","90","","90","","3471.4","0.9","100","2","100","2","","","","","","","","4","P 42/n :2","-P 4bc","86","","","","- C19 H21 N O6 -","- C19 H21 N O6 -","- C152 H168 N8 O48 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0839","0.0576","","","0.1209","0.131","","","","","","1.087","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:34",""
"2022890","6.9488","0.0017","9.982","0.002","20.881","0.005","90","","90.927","0.007","90","","1448.2","0.6","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Deferiprone-Catechol (2:3) cocrystal","","- C32 H36 N2 O10 -","- C32 H36 N2 O10 -","- C64 H72 N4 O20 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0639","0.0616","","","0.1666","0.1679","","","","","","1.112","","","","has coordinates,has disorder,has Fobs","286864","2023-10-10","02:19:36",""
"2022891","9.4231","0.0001","10.3938","0.0001","24.7171","0.0003","90","","90","","90","","2420.84","0.05","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Deferiprone-Catechol (1:1)","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C104 H120 N8 O32 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0623","0.0442","","","0.0984","0.1069","","","","","","1.035","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:39",""
"2022892","12.867","0.003","9.55","0.002","10.487","0.002","90","","110.761","0.007","90","","1205","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Deferiprone-Catechol (1:1) cocrystal","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C52 H60 N4 O16 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1106","0.0863","","","0.194","0.2032","","","","","","1.25","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:49",""
"2022893","6.83171","0.00009","7.09634","0.0001","10.01294","0.00014","72.4243","0.0004","85.7351","0.0004","73.9285","0.0004","444.659","0.011","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C10 H12 N O3 -","- C10 H12 N O3 -","- C20 H24 N2 O6 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0395","0.0364","","","0.1001","0.1023","","","","","","1.048","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:52",""
"2022894","11.71471","0.00015","7.32566","0.0001","22.0867","0.0003","90","","100.608","0.0007","90","","1863.04","0.04","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","bis(Deferiprone) Resorcinol (2:1)","","","- C20 H24 N2 O6 -","- C20 H24 N2 O6 -","- C80 H96 N8 O24 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0855","0.054","","","0.1161","0.1316","","","","","","1.021","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:55",""
"2022895","7.13393","0.00008","18.2199","0.0002","9.1517","0.0001","90","","95.4213","0.0004","90","","1184.21","0.02","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Deferiprone - Resorcinol (1:1) cocrystal","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C52 H60 N4 O16 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0375","0.0351","","","0.1029","0.1053","","","","","","1.089","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022896","6.9983","0.0002","18.4416","0.0006","28.896","0.0008","90","","90","","90","","3729.31","0.19","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Bis(Deferiprone) phloroglucinol (2:1)","","","- C20 H24 N2 O7 -","- C20 H24 N2 O7 -","- C160 H192 N16 O56 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1045","0.0565","","","0.0998","0.115","","","","","","1.041","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022897","7.9892","0.0019","10.197","0.003","12.876","0.004","91.088","0.008","93.874","0.007","90.209","0.007","1046.4","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Deferiprone Phloroglucinol hydrate (2:1:2)","","","- C20 H28 N2 O9 -","- C20 H28 N2 O9 -","- C40 H56 N4 O18 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.086","0.0841","","","0.2036","0.2045","","","","","","1.246","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022898","28.0626","0.0004","9.2719","0.0001","14.6075","0.0002","90","","107.081","0.0005","90","","3633.13","0.08","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Deferiprone-bis(Pyrogallol) (1:2)","","","- C19 H21 N O8 -","- C19 H21 N O8 -","- C152 H168 N8 O64 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0379","0.035","","","0.0936","0.0967","","","","","","1.046","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022899","14.592","0.002","9.3121","0.0011","26.795","0.004","90","","90","","90","","3641","0.9","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","Deferiprone-Pyrogallol (2:4)","","","- C19 H21 N O8 -","- C19 H21 N O8 -","- C152 H168 N8 O64 -","8","2","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1648","0.073","","","0.1301","0.1557","","","","","","1.046","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022900","6.639","0.002","8.3489","0.0002","6.4786","0.0002","90.77","0.002","101.94","0.01","86.747","0.008","350.76","0.11","293","1","293","1","101","","101","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0511","0.0497","","","0.0671","0.0675","","","","4.21","4.21","4.1","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:40",""
"2022901","6.55","0.002","8.2005","0.0002","6.4337","0.0002","90.367","0.003","102.63","0.01","86.784","0.009","336.68","0.1","293","","293","1","1310000","","1310000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0541","0.0519","","","0.067","0.0675","","","","4.14","4.14","3.99","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:43",""
"2022902","6.478","0.003","8.0733","0.0002","6.3923","0.0002","89.972","0.003","103.3","0.01","86.857","0.009","324.82","0.15","293","","293","1","2950000","","2950000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0508","0.0483","","","0.062","0.0626","","","","3.48","3.48","3.35","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:46",""
"2022903","6.465","0.003","8.059","0.003","6.388","0.003","89.922","0.003","103.38","0.01","86.859","0.01","323.3","0.2","293","","293","1","3140000","","3140000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0493","0.0465","","","0.062","0.0627","","","","3.63","3.63","3.48","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:56",""
"2022904","6.124","0.003","7.6014","0.0003","6.8051","0.0003","97.548","0.004","107.416","0.015","100.462","0.012","291.36","0.15","293","1","293","1","3750000","","3750000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0464","0.0445","","","0.06","0.0604","","","","3.33","3.33","3.21","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:01",""
"2022905","6.095","0.003","7.559","0.0002","6.7696","0.0002","97.576","0.003","107.579","0.014","100.34","0.011","286.68","0.14","293","1","293","1","5100000","","5100000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0531","0.0514","","","0.0648","0.0651","","","","3.61","3.61","3.49","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:05",""
"2022906","6.071","0.003","7.5224","0.0002","6.7393","0.0002","97.606","0.003","107.703","0.014","100.254","0.012","282.75","0.14","293","1","293","1","6370000","","6370000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0405","0.0387","","","0.0516","0.0522","","","","3","3","2.92","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:10",""
"2022907","6.05","0.003","7.4908","0.0002","6.7136","0.0003","97.629","0.003","107.773","0.014","100.211","0.011","279.42","0.14","293","1","293","1","7380000","","7380000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0459","0.0434","","","0.0556","0.0562","","","","3.43","3.43","3.32","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:15",""
"2023151","35.421","0.003","9.928","0.0005","7.1277","0.0003","90","","95.396","0.005","90","","2495.4","0.3","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H8 N3 O5 Zn -","- C11 H8 N3 O5 Zn -","- C88 H64 N24 O40 Zn8 -","8","1","","Farahmand Kateshali, Arash; Soleimannejad, Janet; Janczak, Jan","Ultrasound-assisted synthesis of a Eu3±functionalized ZnII coordination polymer as a fluorescent dual detection probe for highly sensitive recognition of HgII and L-Cys","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","3","208","218","10.1107/S2052520624003019","","","0.71073","MoKα","","0.0705","0.064","","","0.1602","0.1638","","","","","","1.042","","","","has coordinates","292197","2024-06-05","02:08:31",""
"2023223","8.8398","0.0006","9.9196","0.0008","12.8239","0.001","97.633","0.006","93.948","0.006","107.385","0.007","1056.59","0.15","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C36 H38.6 Cl2 Cu N8 O11.3 -","- C36 H36 Cl2 Cu N8 O11.3 -","- C36 H36 Cl2 Cu N8 O11.3 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0619","0.0565","","","0.1615","0.1672","","","","","","1.11","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023224","9.3557","0.0007","9.838","0.001","13.0238","0.001","75.71","0.008","89.649","0.006","69.657","0.008","1084.99","0.18","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H40 Cl2 Cu N8 O10 -","- C38 H40 Cl2 Cu N8 O10 -","- C38 H40 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0688","0.0651","","","0.1685","0.1722","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2023225","9.3377","0.0003","9.7888","0.0004","12.987","0.0006","103.114","0.005","90.344","0.005","109.408","0.004","1086.13","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H44 Cl2 Cu N8 O10 -","- C40 H44 Cl2 Cu N8 O10 -","- C40 H44 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0725","0.0661","","","0.1697","0.1758","","","","","","1.074","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2023226","9.1329","0.0006","10.0787","0.0007","13.0825","0.0008","103.496","0.006","94.562","0.005","105.229","0.006","1117.04","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H48 Cl2 Cu N8 O10 -","- C42 H48 Cl2 Cu N8 O10 -","- C42 H48 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.047","0.0362","","","0.0861","0.094","","","","","","1.074","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023227","9.4157","0.0005","9.9855","0.0006","13.6726","0.0007","106.181","0.005","96.455","0.004","106.527","0.005","1157.64","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H52 Cl2 Cu N8 O10 -","- C44 H52 Cl2 Cu N8 O10 -","- C44 H52 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","1.54184","CuKα","","0.068","0.0587","","","0.1498","0.1564","","","","","","1.064","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023228","9.1544","0.0004","9.8343","0.0005","14.2557","0.0008","91.493","0.004","107.948","0.005","109.075","0.005","1142.38","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H46 Cl2 Cu N10 O10 -","- C42 H46 Cl2 Cu N10 O10 -","- C42 H46 Cl2 Cu N10 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0434","0.0369","","","0.0895","0.0947","","","","","","1.056","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023229","9.4814","0.0004","9.7136","0.0005","13.3146","0.0009","69.117","0.006","80.66","0.005","68.833","0.005","1067.61","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H44 Cl2 Cu N8 O10 -","- C42 H44 Cl2 Cu N8 O10 -","- C42 H44 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0727","0.0517","","","0.1189","0.1348","","","","","","1.062","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023230","9.0943","0.0005","25.0287","0.0017","10.0253","0.0005","90","","107.509","0.006","90","","2176.2","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C44 H48 Cl2 Cu N8 O10 -","- C44 H48 Cl2 Cu N8 O10 -","- C88 H96 Cl4 Cu2 N16 O20 -","2","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0981","0.0621","","","0.1411","0.1568","","","","","","1.175","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023231","9.3679","0.0009","10.2347","0.0008","12.5311","0.0015","79.661","0.008","84.578","0.009","73.249","0.008","1130.6","0.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.1146","0.0689","","","0.1506","0.1842","","","","","","1.061","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023232","10.0363","0.0005","10.1867","0.0006","11.9902","0.0006","83.078","0.005","82.032","0.004","70.015","0.005","1137.37","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0496","0.0423","","","0.107","0.1132","","","","","","1.067","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023233","8.6577","0.0004","9.8396","0.0004","12.82","0.0006","97.084","0.004","93.897","0.004","108.096","0.004","1023.61","0.08","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H42 Cl2 Cu N8 O9 -","- C40 H42 Cl2 Cu N8 O9 -","- C40 H42 Cl2 Cu N8 O9 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0337","0.0311","","","0.0803","0.083","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2023289","12.9051","0.0002","12.9051","0.0002","57.6398","0.001","90","","90","","120","","8313.3","0.2","293","","293","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Mn13 Zn126.044 -","- Mn13 Zn126.046 -","- Mn52 Zn504.185 -","4","0.166667","","Mondal, Amit; Pan, Rahul; Kuila, Sandip Kumar; Dey, Riju; Jana, Partha Pratim","Synthesis and structural study of the partially disordered complex hexagonal phase δ<sub>1</sub>-MnZn<sub>9.7</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","688","694","10.1107/S2052520624008096","","x-ray","0.71073","MoKα","","0.0367","0.0207","","","0.0444","0.0501","","","","1.12","1.12","1.09","","","","has coordinates,has Fobs","296759","2024-12-07","17:05:43",""
"2023290","12.9085","0.0002","12.9085","0.0002","57.6528","0.001","90","","90","","120","","8319.6","0.2","293","","293","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Mn13 Zn126.103 -","- Mn13 Zn126.108 -","- Mn52 Zn504.432 -","4","0.166667","","Mondal, Amit; Pan, Rahul; Kuila, Sandip Kumar; Dey, Riju; Jana, Partha Pratim","Synthesis and structural study of the partially disordered complex hexagonal phase δ<sub>1</sub>-MnZn<sub>9.7</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","688","694","10.1107/S2052520624008096","","x-ray","0.71073","MoKα","","0.0475","0.0262","","","0.0529","0.0604","","","","1.19","1.19","1.15","","","","has coordinates,has Fobs","296759","2024-12-07","17:05:43",""
"2023307","6.394","0.002","19.838","0.002","6.668","0.002","90","","93.18","0.02","90","","844.5","0.4","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C4 H20 Br6 N4 Zn -","- C4 H20 Br6 N4 Zn -","- C8 H40 Br12 N8 Zn2 -","2","0.5","XK5110","Czapla, Zbigniew; Krawczyk, Monika K.; Kinzhybalo, Vasyl","Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>]<sub>2</sub>[ZnBr<sub>4</sub>]Br<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","738","745","10.1107/S2052520624009740","","","0.71073","MoKα","","0.0247","0.0211","","","0.0538","0.0558","","","","","","0.919","","","","has coordinates,has Fobs","296751","2024-12-07","17:01:48",""
"2023308","6.438","0.003","19.945","0.006","6.726","0.003","90","","93.16","0.03","90","","862.3","0.6","290","2","290","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C4 H20 Br6 N4 Zn -","- C4 H20 Br6 N4 Zn -","- C8 H40 Br12 N8 Zn2 -","2","0.5","XK5110","Czapla, Zbigniew; Krawczyk, Monika K.; Kinzhybalo, Vasyl","Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>]<sub>2</sub>[ZnBr<sub>4</sub>]Br<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","738","745","10.1107/S2052520624009740","","","0.71073","MoKα","","0.068","0.0421","","","0.0567","0.0638","","","","","","0.997","","","","has coordinates,has Fobs","296751","2024-12-07","17:01:48",""
"2023309","12.047","0.003","17.4","0.005","16.281","0.005","90","","92.306","0.003","90","","3410","1.7","110.15","","110","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H14 F6 S2 -","- C17 H14 F6 S2 -","- C136 H112 F48 S16 -","8","2","RM5077","Isobe, Mami; Kitagawa, Daichi; Kobatake, Seiya","Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","732","737","10.1107/S2052520624009764","","","0.71075","MoKα","","0.057","0.0423","","","0.104","0.1128","","","","","","1.005","","","","has coordinates,has Fobs","296754","2024-12-07","17:02:31",""
"2100000","4.2753","0.0015","8.311","0.003","14.092","0.005","107.23","0.03","93.53","0.02","97.17","0.03","471.9","0.3","293","10","293","","","","","","","","","5","P -1","-P 1","2","Bis(N-methyl-imidazolono)triphendioxazine","6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m] triphendioxazin-2,10-dion","","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","1","0.5","AV5015","Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.","Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram","Acta Crystallographica Section B","2005","61","1","37","45","10.1107/S010876810402693X","","","1.54059","Cu-Ka","","0.162","","","","","0.212","","","","","","11.5","","","","has coordinates","202023","2020-10-21","18:00:00",""
"2100001","4.3346","","8.4193","","13.9057","","106.947","","92.9106","","95.118","","481.934","","","","293","","","","","","","","","5","P -1","-P 1","2","Bis(N-methyl-imidazolono)triphendioxazine","6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m] triphendioxazin-2,10-dion","","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","1","0.5","AV5015","Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.","Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram","Acta Crystallographica Section B","2005","61","1","37","45","10.1107/S010876810402693X","","","1.54059","Cu-Ka","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100002","5.2696","0.0001","5.2696","0.0001","7.7105","0.0002","90","","90","","90","","214.106","0.008","293","","295","","","","","","","","","3","P 42/m","-P 4c","84","","","","- Ca F6 Tb -","- Ca F6 Tb -","- Ca2 F12 Tb2 -","2","0.25","","Josse, Michaël; Dubois, Marc; El-Ghozzi, Malika; Cellier, Joël; Avignant, Daniel","Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~: a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides","Acta Crystallographica, Section B: Structural Science","2005","61","1","1","10","10.1107/s0108768104026928","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100003","5.1877","0.00002","5.1877","0.00002","7.69451","0.00003","90","","90","","90","","207.077","0.001","293","","295","","","","","","","","","3","P 42/m","-P 4c","84","","","","- Cd F6 Tb -","- Cd F6 Tb -","- Cd2 F12 Tb2 -","2","0.25","","Josse, Michaël; Dubois, Marc; El-Ghozzi, Malika; Cellier, Joël; Avignant, Daniel","Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~: a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides","Acta Crystallographica, Section B: Structural Science","2005","61","1","1","10","10.1107/s0108768104026928","","","","","","","","","","","","","","","","","","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100004","15.1","0.001","3.6382","0.0002","10.0595","0.0007","90","0.009","105.585","0.006","90","0.009","532.32","0.06","9.6","0.5","9.6","0.5","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Cu0.63 O5 V2 -","- Cu0.624667 O5 V2 -","- Cu3.748 O30 V12 -","6","0.75","","Streltsov, Victor A.; Nakashima, Philip N. H.; Sobolev, Alexandre N.; Ozerov, Ruslan P.","Crystal structure study of a β'-copper vanadium bronze, Cu~x~V~2~O~5~ (x= 0.63), by X-ray and convergent beam electron diffraction","Acta Crystallographica, Section B: Structural Science","2005","61","1","17","24","10.1107/s0108768104027739","","","","","","","","","","","","","","","","","","","","","has coordinates","209106","2020-10-21","18:00:00",""
"2100005","10.8548","0.0002","9.752","0.0001","6.1152","0.0001","90","","90","","90","","647.331","0.017","363","","","","","","","","","","","4","P n 21 a","P -2ac -2n","33","4-piperidinic acid","piperidine-4-carboxylic acid","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","AV5021","Asiloé J. Mora; Edward E. Ávila; Gerzon E. Delgado; Andrew N. Fitch; Michella Brunelli","Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid","Acta Crystallographica Section B","2005","61","1","96","102","10.1107/S0108768104031738","","","0.334971","Synchrotron","","","","","","","","","","2.37","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100006","11.7537","0.0005","10.1013","0.0005","5.5787","0.0002","90","","90","","90","","662.35","0.05","543","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-piperinic acid","piperidine-4-carboxylic acid","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","AV5021","Asiloé J. Mora; Edward E. Ávila; Gerzon E. Delgado; Andrew N. Fitch; Michella Brunelli","Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid","Acta Crystallographica Section B","2005","61","1","96","102","10.1107/S0108768104031738","","","0.334971","synchrotron","","","","","","","","","","2.29","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100007","19.499","0.003","4.7884","0.0006","15.106","0.002","90","","90","","90","","1410.4","0.3","293","2","293","2","","","","","","","","3","P n a 21","P 2c -2n","33","","4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne","","- C16 H16 N4 -","- C16 H16 N4 -","- C64 H64 N16 -","4","1","AV5023","Eugenia V. Peresypkina; Mark B. Bushuev; Alexander V. Virovets; Victor P. Krivopalov; Ludmila G. Lavrenova; Stanislav V. Larionov","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.1646","0.0594","","","0.1363","0.1813","","","","","","0.91","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100008","7.2156","0.0003","11.6522","0.0004","20.3956","0.0008","90","","99.841","0.001","90","","1689.58","0.11","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) green form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C64 H64 Cl8 Cu4 N16 -","4","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0467","0.0327","","","0.1006","0.1071","","","","","","0.936","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100009","11.6899","0.0006","14.9843","0.0008","19.2115","0.0009","90","","90","","90","","3365.2","0.3","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) emerald green form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C128 H128 Cl16 Cu8 N32 -","8","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0614","0.0323","","","0.0834","0.0984","","","","","","0.862","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100010","9.7652","0.0006","18.7631","0.001","9.8115","0.0004","90","","108.544","0.001","90","","1704.38","0.16","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) orange form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C64 H64 Cl8 Cu4 N16 -","4","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0363","0.029","","","0.0838","0.0877","","","","","","1.097","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100011","7.73","0.0005","12.0887","0.0008","11.1762","0.0008","90","","91.683","0.001","90","","1043.92","0.12","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H10 Cr N2 -","- C14 H10 Cr N2 -","- C56 H40 Cr4 N8 -","4","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0466","0.0373","","","0.0819","0.0855","","","","","","1.023","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100012","12.9628","0.0019","12.0803","0.0018","13.61","0.002","90","","90","","90","","2131.3","0.5","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H13 Cr N -","- C14 H13 Cr N -","- C112 H104 Cr8 N8 -","8","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0922","0.0589","","","0.1324","0.1431","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100013","9.7145","0.0013","7.8227","0.0011","15.74","0.002","90","","98.276","0.004","90","","1183.7","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Cr F3 N -","- C14 H10 Cr F3 N -","- C56 H40 Cr4 F12 N4 -","4","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0464","0.0415","","","0.103","0.1064","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100014","3.984","0.001","7.863","0.002","9.357","0.002","90","","90","","90","","293.12","0.12","293","2","293","2","","","","","","","","3","P b c n","-P 2n 2ab","60","dichloromethane","","","- C H2 Cl2 -","- C H2 Cl2 -","- C4 H8 Cl8 -","4","0.5","","Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak","In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane","Acta Crystallographica, Section B","2005","61","","595","600","10.1107/S0108768105017374","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100015","3.924","0.001","7.793","0.002","9.335","0.002","90","","90","","90","","285.46","0.12","293","2","293","2","","","","","","","","3","P b c n","-P 2n 2ab","60","dichloromethane","","","- C H2 Cl2 -","- C H2 Cl2 -","- C4 H8 Cl8 -","4","0.5","","Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak","In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane","Acta Crystallographica, Section B","2005","61","","595","600","10.1107/S0108768105017374","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100016","9.883","","11.579","","15.089","","75.71","","73.51","","74.46","","1567.67","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C18 H26 O -","- C18 H21.5 O -","- C72 H86 O4 -","4","2","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100017","14.89","","7.968","","4.844","","81.51","","84.22","","82.93","","562.091","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C16 H18 Cl2 N6 O8 Pd -","- C16 H14 Cl2 N6 O8 Pd -","- C16 H14 Cl2 N6 O8 Pd -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100018","40.254","","12.53","","11.134","","90","","98.48","","90","","5554.4","","","","","","","","","","","","","5","C 1 2 1","","","","","","- C48 H70 I N11 O13 -","- C48 H70 I N11 O13 -","- C192 H280 I4 N44 O52 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","194525","2020-10-21","18:00:00",""
"2100019","6.1757","","9.5349","","11.118","","74.89","","81.36","","85.96","","624.537","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H44 O4 Sn2 -","- C20 H44 O4 Sn2 -","- C20 H44 O4 Sn2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100020","10.369","","11.459","","13.787","","91.08","","89.92","","106.98","","1566.44","","","","","","","","","","","","","8","P -1","-P 1","2","","","","- C30 H23 Cl3 N2 O P Re S -","- C30 Cl3 N2 O P Re S -","- C60 Cl6 N4 O2 P2 Re2 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100021","23.2475","","7.9835","","23.097","","90","","132.93","","90","","3138.68","","","","","","","","","","","","","4","C 1 2 1","","","","","","- C32 H42 O6 Ti2 -","- C32 H42 O6 Ti2 -","- C128 H168 O24 Ti8 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100022","8.278","","8.8263","","9.1436","","68.31","","70.64","","76","","580.208","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H40 N6 Ni O2 -","- C22 H40 N6 Ni O2 -","- C22 H40 N6 Ni O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100023","10.345","","10.72","","13.619","","80.4","","71.41","","85.14","","1410.67","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C28 H70 Cu3 F12 N8 O20 S4 -","- C28 Cu3 F12 N8 O20 S4 -","- C28 Cu3 F12 N8 O20 S4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100024","10.1701","","12.2024","","12.395","","75.76","","69.47","","73.75","","1364.14","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C22.5 H28 N5 O1.5 S3 -","- C21 H22 N5 O S3 -","- C42 H44 N10 O2 S6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100025","7.9009","","9.3964","","15.9253","","77.99","","77.34","","82.23","","1123.32","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C44 H50 Cl2 N6 O8 Pd -","- C44 H44 Cl2 N6 O8 Pd -","- C44 H44 Cl2 N6 O8 Pd -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100026","9.209","","10.184","","10.503","","69.55","","67.75","","77.23","","849.734","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C32 H64 B2 Ga2 O2 -","- C32 H64 B2 Ga2 O2 -","- C32 H64 B2 Ga2 O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100027","13.581","","13.11","","13.483","","118.45","","116.09","","80.22","","1893.23","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C90 H98 B2 N2 Ni P4 -","- C90 B2 N2 Ni P4 -","- C90 B2 N2 Ni P4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100028","7.705","","10.871","","11.54","","100.4","","91.38","","98.01","","940.243","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C40 H46 N2 O14 -","- C40 H46 N2 O14 -","- C40 H46 N2 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100029","7.877","","8.781","","10.444","","110.69","","95.24","","103.48","","645.094","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H36 Cl2 Nd2 O20 -","- C10 H12 Cl2 Nd2 O20 -","- C10 H12 Cl2 Nd2 O20 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100030","9.6021","","10.066","","18.8579","","75.47","","79.54","","67.68","","1624.62","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C35 H56 Si Sm -","- C35 Si Sm -","- C70 Si2 Sm2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
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"2100105","9.2279","","9.4014","","13.3663","","107.44","","106.71","","93.48","","1045.8","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C46 H38 Cu2 I2 N2 P2 -","- C46 H38 Cu2 I2 N2 P2 -","- C46 H38 Cu2 I2 N2 P2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100106","9.045","","9.658","","9.949","","66.18","","68.22","","69.59","","717.804","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H28 Ag2 Cl2 N4 O8 -","- C26 H28 Ag2 Cl2 N4 O8 -","- C26 H28 Ag2 Cl2 N4 O8 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100107","10.3194","","10.5582","","17.3713","","97.01","","94.35","","112.15","","1724.54","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C70 H86 Cl2 N4 O7 P2 Rh2 -","- C70 H68 Cl2 N2 P2 Rh2 -","- C70 H68 Cl2 N2 P2 Rh2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100108","9.3586","","11.0979","","12.374","","73.71","","71.41","","80.67","","1165.48","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C54 H50 N3 O4 P2 Rh -","- C54 H48 N2 P2 Rh -","- C54 H48 N2 P2 Rh -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100109","9.0803","","9.9731","","10.9741","","64.44","","83.61","","67.1","","823.963","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C30 H26 F6 Mo2 N8 O4 -","- C30 H26 F12 Mo2 N8 O4 -","- C30 H26 F12 Mo2 N8 O4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100110","8.4549","","6.6221","","9.0743","","90","","91.57","","90","","507.872","","","","","","","","","","","","","6","P 1 21 1","","","","","","- C6 H8 Mn N2 O6 S -","- C6 H6 Mn N2 O6 S -","- C12 H12 Mn2 N4 O12 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100111","9.3281","","9.5426","","11.448","","105.56","","92.96","","106.29","","933.365","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C8 H25 Cl5 Co N5 Zn -","- C8 H25 Cl5 Co N5 Zn -","- C16 H50 Cl10 Co2 N10 Zn2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100112","8.3014","","9.2489","","10.442","","106.71","","94.22","","100.02","","749.635","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C6 H34 B12 N2 O28 Zn -","- C6 H34 B12 N2 O28 Zn -","- C6 H34 B12 N2 O28 Zn -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100113","9.3604","","11.044","","13.823","","89.19","","74.5","","75.04","","1328.02","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C24 H34 N3 O2 Re S3 -","- C24 N3 O2 Re S3 -","- C48 N6 O4 Re2 S6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100114","7.7709","","10.572","","12.178","","88.49","","77.97","","69.84","","917.423","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C42 H26 Co3 N4 O14 -","- C42 H22 Co3 N4 O14 -","- C42 H22 Co3 N4 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100115","10.3108","","12.1191","","12.307","","62.14","","66.18","","89.93","","1209.9","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H29 N O5 S -","- C24 H22 N O5 S -","- C48 H44 N2 O10 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100116","14.935","","6.618","","25.302","","90","","100.4","","90","","2459.76","","","","","","","","","","","","","4","P 1 21/c 1","","","","","","- C29 H30 O3 S -","- C29 O3 S -","- C116 O12 S4 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100117","9.1818","","9.7958","","12.8848","","90.24","","90.02","","90.38","","1158.86","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C48 H44 N8 Ni2 O8 -","- C48 H44 N8 Ni2 O8 -","- C48 H44 N8 Ni2 O8 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100118","7.865","","9.282","","11.6","","67.21","","70.85","","79.36","","735.906","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C11 H16 Cl2 Hg N4 -","- C11 H16 Cl2 Hg N4 -","- C22 H32 Cl4 Hg2 N8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100119","9.599","","11.206","","12.48","","73.22","","77.84","","76.88","","1236.47","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C42 H42 Cl2 Cu2 N12 O15 -","- C42 H38 Cl2 Cu2 N12 O14 -","- C42 H38 Cl2 Cu2 N12 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100120","9.6285","","11.1703","","12.3806","","73.81","","78.15","","76.59","","1229.71","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C42 H42 B2 Cu2 F8 N12 O7 -","- C42 H36 Cu2 N12 O4 -","- C42 H36 Cu2 N12 O4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100121","29.207","","4.524","","7.339","","90","","90","","90","","969.72","","","","","","","","","","","","","4","P n a 21","","","","","","- C2 H8 O Si -","- C2 H8 O Si -","- C16 H64 O8 Si8 -","8","2","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100122","8.979","","10.651","","10.736","","100.77","","99.56","","114.06","","886.797","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H37 Co F12 O2 -","- C36 H19 Co F12 O2 -","- C36 H19 Co F12 O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100123","11.376","","12.09","","14.155","","91.53","","104.32","","105.6","","1807.76","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C41.5 H41 N4 Ni O4.5 -","- C42 H38 N4 Ni O5 -","- C84 H76 N8 Ni2 O10 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100124","7.544","","11.099","","12.258","","65.92","","72.26","","76.24","","884.857","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C34 H34 Cl2 Cu2 N8 S2 -","- C34 H18 Cl2 Cu2 N8 S2 -","- C34 H18 Cl2 Cu2 N8 S2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100125","9.9613","","10.5477","","11.0869","","65.2","","71.95","","74.36","","992.174","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C40 H36 Co N10 O4 S2 -","- C40 H36 Co N10 O2 S2 -","- C40 H36 Co N10 O2 S2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100126","8.8643","","11.1566","","12.3585","","99.89","","104.14","","90.07","","1166.36","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H25 Cl Fe N5 O7 -","- C20 H25 Cl Fe N5 O7 -","- C40 H50 Cl2 Fe2 N10 O14 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100127","10.307","","12.671","","17.474","","72.9","","82.82","","68.48","","2028.79","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C48 H38 N12 -","- C48 H32 N12 -","- C96 H64 N24 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100128","7.2685","","9.0937","","9.7803","","74.54","","84.6","","72.68","","594.735","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C11 H10 Cl Cu N3 O2 -","- C11 H10 Cl Cu N3 O2 -","- C22 H20 Cl2 Cu2 N6 O4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100129","8.7035","0.0002","12.496","0.0003","13.7034","0.0003","63.416","0.001","89.997","0.001","78.22","0.0009","1297.62","0.05","295","","295","","","","","","","","","4","P -1","-P 1","2","","","","- C27 H30 N8 O4 -","- C27 H30 N8 O4 -","- C54 H60 N16 O8 -","2","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100130","33.9318","0.0005","5.025","0.0001","30.4072","0.0006","90","","122.689","0.0008","90","","4363.47","0.14","150","","150","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H27 N7 O3 -","- C23 H27 N7 O3 -","- C184 H216 N56 O24 -","8","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100131","10.533","0.0002","11.1912","0.0002","14.2829","0.0004","85.532","0.001","81.842","0.0011","63.019","0.0013","1485.02","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","","","- C25 H36 Cl N9 O6 -","- C25 H36 Cl N9 O6 -","- C50 H72 Cl2 N18 O12 -","2","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100132","10.4021","0.0003","15.3698","0.0006","16.6432","0.0007","90","","99.085","0.0016","90","","2627.5","0.17","295","","295","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C24 H33 N7 O5 -","- C24 H33 N7 O5 -","- C96 H132 N28 O20 -","4","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100133","6.3425","0.0002","13.9448","0.0003","7.5021","0.0003","90","","107.66","0.0014","90","","632.25","0.04","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-1-Phenylethylammonium (R,R)-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C24 H34 N2 O12 -","2","1","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0364","0.0316","","","0.074","0.0772","","","","","","1.086","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100134","7.3025","0.0002","22.8901","0.0011","8.1193","0.0003","90","","96.599","0.002","90","","1348.19","0.09","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-1-Phenylethylammonium rac-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C48 H68 N4 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0568","0.0473","","","0.121","0.1295","","","","","","1.058","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100135","7.2952","0.0002","22.8935","0.0011","8.11","0.0003","90","","96.603","0.002","90","","1345.49","0.09","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1-Phenylethylammonium (R,R)-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C48 H68 N4 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0621","0.0395","","","0.0813","0.0913","","","","","","1.038","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100136","5.562","0.0002","16.063","0.0003","11.826","0.0004","90","","103.281","0.0012","90","","1028.31","0.05","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","bis-(S)-1-Phenylethylammonium (R,R)-tartrate(2-)","","- C20 H28 N2 O6 -","- C20 H28 N2 O6 -","- C40 H56 N4 O12 -","2","1","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0418","0.035","","","0.0884","0.0937","","","","","","1.048","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100137","8.3381","0.0014","22.738","0.004","10.819","0.0018","90","","90.12","0.003","90","","2051.2","0.6","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","bis-rac-1-Phenylethylammonium (R,R)-tartrate(2-)","","- C20 H28 N2 O6 -","- C20 H28 N2 O6 -","- C80 H112 N8 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.69","synchrotron","","0.0558","0.0535","","","0.1499","0.1514","","","","","","1.163","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100138","9.0822","0.0003","15.7819","0.0005","15.904","0.0005","108.746","0.0015","96.858","0.002","90.06","0.0018","2141.33","0.12","150","1","150","1","","","","","","","","4","P 1","P 1","1","","bis-(R)-1.Phenylethylammonium rac-tartrate(2-)","","- C41 H60 N4 O13 -","- C41 H60 N4 O13 -","- C82 H120 N8 O26 -","2","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0879","0.0507","","","0.1137","0.132","","","","","","1.044","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100139","20.247","0.002","18.212","0.002","27.665","0.003","90","","102.94","0.01","90","","9942.1","1.9","90","0.2","90","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N''-cyano-N,N-diisopropylguanidine","","- C8 H16 N4 -","- C8 H16 N4 -","- C320 H640 N160 -","40","10","BM5021","Hao, Xiang; Chen, Jing; Cammers, Arthur; Parkin, Sean; Brock, Carolyn Pratt","A helical structure with <i>Z</i>' = 10","Acta Crystallographica Section B","2005","61","2","218","226","10.1107/S0108768105004076","","","0.71073","MoKα","","0.101","0.0499","","","0.1112","0.1314","","","","","","0.996","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100140","4.1092","0.0001","6.7843","0.0001","48.6775","0.001","90","","90","","90","","1357.03","0.05","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(4-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0402","0.032","","","0.0984","0.1187","","","","","","1.213","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100141","7.9592","0.0009","6.5708","0.0007","25.648","0.003","90","","97.96","0.003","90","","1328.4","0.3","291","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(3-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.2007","0.0488","","","0.073","0.0974","","","","","","0.766","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100142","13.4591","0.0006","7.6018","0.0003","14.7086","0.0007","90","","110.592","0.001","90","","1408.74","0.11","291","2","291","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(2-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0721","0.043","","","0.1183","0.1344","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100143","7.5238","0.0001","22.6556","0.0005","7.9201","0.0001","90","","107.382","0.0016","90","","1288.38","0.04","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(4-Iodophenyl)-3-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0248","0.0221","","","0.0508","0.0518","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100144","6.807","0.0001","13.0955","0.0002","14.8369","0.0003","90","","90","","90","","1322.58","0.04","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(3-Iodophenyl)-3-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0265","0.0247","","","0.0535","0.0543","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100145","20.099","0.0004","19.844","0.0003","13.424","0.0002","90","","90","","90","","5354.09","0.16","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11.33 H12.95 O48 Si24 -","- C11.333 H12.952 O48 Si24 -","- C45.332 H51.808 O192 Si96 -","4","1","BS5009","Nishi, Koji; Hidaka, Akira; Yokomori, Yoshinobu","Structure of toluene6.4-ZSM-5 and the toluene disproportionation reaction on ZSM-5","Acta Crystallographica Section B","2005","61","2","160","163","10.1107/S0108768105003186","","","1.54178","CuKα","","0.0665","0.0582","","","0.1635","0.1718","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100146","5.651","0.0012","5.0642","0.001","9.3185","0.0019","90","","107.518","0.004","90","","254.31","0.09","150","","150","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H5 F O -","- C6 H5 F O -","- C12 H10 F2 O2 -","2","1","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0427","0.0373","","0.0921","0.09","0.0921","","","","","","1.0473","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100147","5.6747","0.0009","5.076","0.0004","9.4753","0.0013","90","","107.832","0.011","90","","259.82","0.06","293","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H5 F O -","- C6 H5 F O -","- C12 H10 F2 O2 -","2","1","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0666","0.0638","","0.1604","0.159","0.1604","","","","","","1.1471","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100148","3.9846","0.0005","13.9272","0.0019","20.699","0.003","90","","90","","90","","1148.7","0.3","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0949","0.0685","","0.1425","0.1314","0.1425","","","","","","0.9424","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100149","4.0949","0.0004","13.875","0.003","20.716","0.003","90","","90","","90","","1177","0.3","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.1462","0.0978","","0.2444","0.2171","0.2444","","","","","","0.9863","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100150","8.7086","0.0011","15.4523","0.0019","8.7414","0.0011","90","","93.954","0.002","90","","1173.5","0.3","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0454","0.0387","","0.1006","0.0966","0.1006","","","","","","0.7348","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100151","3.9724","0.0005","12.7328","0.0017","23.155","0.003","90","","94.126","0.002","90","","1168.1","0.3","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.059","0.0434","","0.1102","0.101","0.1102","","","","","","0.7469","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100152","4.1096","0.0004","12.7665","0.001","23.181","0.003","90","","94.201","0.014","90","","1212.9","0.2","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.101","0.0549","","0.1604","0.1375","0.1604","","","","","","1.0321","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100153","17.1336","0.001","8.2766","0.0005","11.4975","0.0007","90","","100.234","0.002","90","","1604.5","0.17","150","","150","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C6 H5 F O -","- C6 H5 F O -","- C72 H60 F12 O12 -","12","1.5","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0876","0.0562","","0.1107","0.1032","0.1107","","","","","","1.0751","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2100154","5.7168","0.0007","9.9997","0.0019","17.868","0.002","90","","90","","90","","1021.4","0.3","403","","403","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 F O -","- C6 H5 F O -","- C48 H40 F8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.121","0.0834","","0.2506","0.2201","0.2506","","","","","","0.9365","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100155","8.999","0.001","8.999","0.001","11.566","0.002","90","","90","","90","","936.6","0.2","200","","200","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.038","0.038","","0.051","0.051","","","","1.069","1.069","1.069","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100156","8.99","0.001","8.99","0.001","11.534","0.002","90","","90","","90","","932.2","0.2","100","","100","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.037","0.037","","0.05","0.05","","","","1.128","1.128","1.128","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100157","8.984","0.001","8.984","0.001","11.517","0.002","90","","90","","90","","929.6","0.2","20","","20","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.031","0.031","","0.044","0.044","","","","1.079","1.079","1.079","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100158","15.387","0.0005","10.512","0.0005","11.927","0.0005","90","","121.85","0.01","90","","1638.7","0.2","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ethylenebis(1-indenyl)zirconium dichloride","","- C20 H16 Cl2 Zr -","- C20 H16 Cl2 Zr -","- C80 H64 Cl8 Zr4 -","4","0.5","BS5015","Stash, Adam I.; Tanaka, Kiyoaki; Shiozawa, Kazunari; Makino, Hitoshi; Tsirelson, Vladimir G.","Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis","Acta Crystallographica Section B","2005","61","4","418","428","10.1107/S0108768105014114","","","0.71073","MoKα","","0.0339","0.0298","","","0.0698","0.0721","","","","","","1.016","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100159","7.3056","0.0011","31.1632","0.0018","9.1659","0.0015","90","","90","","90","","2086.8","0.5","293","2","293","2","","","","","","","","4","P b n 21","","","","","","- B32 K16 Nb16 O96 -","- B8 K4 Nb4 O24 -","- B32 K16 Nb16 O96 -","4","1","CK5006","Schmid, Siegbert; Wagner, Trixie","Structure of KNbOB~2~O~5~ ‒ a commensurately modulated structure","Acta Crystallographica Section B","2005","61","4","361","366","10.1107/S0108768105016393","","","0.71069","MoKα","","0.0275","0.0237","","","0.0628","0.0651","","","","","","0.971","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100160","30.5936","0.001","18.8967","0.0003","12.8288","0.0005","90.18","0.002","111.561","0.002","90.083","0.002","6897.5","0.4","122","1","122","1","","","","","","","","6","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","trans-dicyanato-(1,4,8,11-tetraazacyclotetradecane)mangan(III)perchlorate","","- C12 H24 Cl Mn N6 O6 -","- C12 H24 Cl Mn N6 O6 -","- C192 H384 Cl16 Mn16 N96 O96 -","16","","CK5009","A. David Rae; Susanne Mossin; Henning O. Sørensen","Structure refinement of a twinned pseudo-symmetric crystal of [Mn(C~10~H~24~N~4~)(NCO)~2~]^+^·ClO_4^-","Acta Crystallographica Section B","2005","61","4","407","417","10.1107/S0108768105015211","","","0.71073","MoKα","","0.086","0.041","","","0.054","0.061","","","","","","1.31","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100161","13.825","0.004","5.0531","0.0016","18.804","0.006","90","","102.9","0.006","90","","1280.5","0.7","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-arginine complex","","","- C18 H42 N8 O10 -","- C18 H42 N8 O10 -","- C36 H84 N16 O20 -","2","0.5","DE5013","Vijayan, M","X-ray studies on crystalline complexes involving amino acids and peptides. XLII. Adipic acid complexes of <small>L</small>- and <small>DL</small>-arginine and supramolecular association in arginine‒dicarboxylic acid complexes","Acta Crystallographica Section B","2005","61","1","89","95","10.1107/S0108768104030010","","","0.71073","MoKα","","0.0665","0.0543","","","0.1211","0.1278","","","","","","1.05","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2100162","12.494","0.004","5.951","0.0017","16.719","0.005","90","","105.977","0.005","90","","1195.1","0.6","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-arginine complex","","","- C18 H38 N8 O8 -","- C18 H38 N8 O8 -","- C36 H76 N16 O16 -","2","1","DE5013","Vijayan, M","X-ray studies on crystalline complexes involving amino acids and peptides. XLII. Adipic acid complexes of <small>L</small>- and <small>DL</small>-arginine and supramolecular association in arginine‒dicarboxylic acid complexes","Acta Crystallographica Section B","2005","61","1","89","95","10.1107/S0108768104030010","","","0.71073","MoKα","","0.0428","0.0387","","","0.1084","0.1131","","","","","","0.855","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100163","9.3538","0.0007","12.1757","0.0011","7.2286","0.0006","90","","104.593","0.004","90","","796.7","0.12","190","","190","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C3 H4 N2 O2 -","- C3 H4 N2 O2 -","- C24 H32 N16 O16 -","8","1","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0611","0.0611","","0.1313","0.1313","0.1313","","","","","","1.1316","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100164","4.202","0.001","20.956","0.004","9.276","0.002","90","","100.63","0.03","90","","802.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H8 I2 O2 -","- C22 H8 I2 O2 -","- C44 H16 I4 O4 -","2","0.5","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71072","MoKα","","0.0544","0.0355","","","0.0773","0.0832","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100165","12.5693","0.0004","4.8531","0.0001","17.2663","0.0005","90","","99.1624","0.0015","90","","1039.81","0.05","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C9 H9 N3 O5 -","- C9 H9 N3 O5 -","- C36 H36 N12 O20 -","4","1","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0424","0.0317","","0.0837","0.078","0.078","","","","","","1.0388","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100166","9.507","0.003","9.122","0.003","9.79","0.003","90","","117.469","0.004","90","","753.3","0.4","170","","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","azetidine","","- C3 H7 N -","- C3 H7 N -","- C24 H56 N8 -","8","2","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0851","0.0501","","0.1661","0.1257","0.1661","","","","","","1.0092","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100183","7.65217","0.00017","19.8637","0.0005","4.98773","0.00013","92.0279","0.001","106.261","0.0007","97.1529","0.0008","720.18","0.03","293","","293","","","","","","","","","3","P 1","P 1","1","stable alpha-lactose","4-O-beta-D-galactopyranosyl-D-glucopyranose","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","2","LC5010","Platteau, Cyril; Lefebvre, Jacques; Affouard, Frederic; Willart, Jean-François; Derollez, Patrick; Mallet, Franck","Structure determination of the stable anhydrous phase of α-lactose from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","2","185","191","10.1107/S0108768105000455","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100184","28.056","0.006","4.1048","0.0009","10.58","0.002","90","","110.572","0.004","90","","1140.7","0.4","299","2","299","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Bi2 Cu3.26 I2.62 S3.38 -","- Bi2 Cu3.271 I2.625 S3.38 -","- Bi8 Cu13.084 I10.5 S13.52 -","4","0.5","LC5011","Tonci Balic-Zunic; Konstantin Mariolacos; Emil Makovicky","Structure of a synthetic halogen sulfosalt, Cu~3~Bi~2~S~3~I~3~","Acta Crystallographica Section B","2005","61","3","239","245","10.1107/S0108768105008530","","","0.71073","MoKα","","0.0813","0.0485","","","0.1176","0.1291","","","","","","0.892","","","","has coordinates,has Fobs","201214","2020-10-21","18:00:00",""
"2100185","10.6907","0.0002","47.1248","0.0011","6.80017","0.00015","90","","94.1849","0.0008","90","","3416.77","0.13","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","phenobarbital","5-ethyl-5-phenylbarbituric acid","","- C144 H144 N24 O36 -","- C12 H12 N2 O3 -","- C144 H144 N24 O36 -","12","3","LC5012","Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique","Structure determination of forms I and II of phenobarbital from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","1","80","88","10.1107/S0108768104031143","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100186","10.7313","0.0003","23.5112","0.0007","6.78309","0.00018","90.9687","0.0009","94.4757","0.0009","88.1533","0.0012","1705.13","0.08","293","","293","","","","","","","","","4","P -1","-P 1","2","phenobarbital","5-ethyl-5-phenylbarbituric acid","","- C144 H144 N24 O36 -","- C12 H12 N2 O3 -","- C72 H72 N12 O18 -","6","3","LC5012","Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique","Structure determination of forms I and II of phenobarbital from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","1","80","88","10.1107/S0108768104031143","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100187","4.96183","0.000013","7.96914","0.00002","5.742852","0.000015","90","","90","","90","","227.081","0.001","","","","","","","","","","","","3","P m c n","-P 2n 2a","62","aragonite","","","- C Ca O3 -","- C Ca O3 -","- C4 Ca4 O12 -","4","0.5","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","0.49581","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100188","4.91427","0.00012","4.91427","","5.4058","0.0002","90","","90","","120","","113.06","0.005","","","","","","","","","","","","2","P 32 2 1","P 32 2""","154","","","","- O2 Si -","- O2 Si -","- O6 Si3 -","3","0.5","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100189","4.987","0.0006","4.987","","17.058","0.002","90","","90","","120","","367.4","0.06","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- C Ca O3 -","- C Ca O3 -","- C6 Ca6 O18 -","6","0.166667","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","","","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2100190","6.1803","0.0005","6.1898","0.0006","6.1993","0.0005","90.041","0.009","90.129","0.009","90.239","0.007","237.15","0.04","5","","5","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","3.9","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100191","6.1934","0.001","6.2008","0.0013","6.2102","0.0009","90.012","0.015","90.116","0.019","90.266","0.013","238.49","0.07","","","80","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.44","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100192","6.2055","0.0015","6.212","0.002","6.2214","0.0011","90","0.02","90.06","0.03","90.195","0.018","239.82","0.11","","","110","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100193","6.211","0.002","6.219","0.003","6.2257","0.0019","90","0.04","90.02","0.05","90.17","0.02","240.47","0.16","","","125","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.61","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100194","6.2157","0.0012","6.2221","0.0018","6.2284","0.0012","90","0.02","90.02","0.02","90.139","0.016","240.88","0.1","","","129","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","2.79","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100195","6.2183","0.0019","6.222","0.003","6.2281","0.0018","90.01","0.04","90.03","0.03","90.12","0.03","240.97","0.15","","","132","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.38","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100196","5.236","0.0008","6.1845","0.0008","7.952","0.001","103.816","0.012","98.46","0.012","100.057","0.011","241.36","0.06","","","140","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","2.72","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100197","10.1282","0.0004","10.2303","0.0005","8.31325","0.00035","90","","93.2908","0.0017","90","","859.95","0.07","180","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","gamma butyrolactone","","","- C4 H6 O2 -","- C4 H6 O2 -","- C32 H48 O16 -","8","2","","Papoular, Robert J; Allouchi, Hassan; Chagnes, Alexandre; Dzyabchenko, Alexander V; Carre, Bernard; Lemordant, Daniel; Agafonov, Viatcheslav","X-Ray powder diffraction structure determination of γ-butyrolactone at 180 K. Phase problem solution from the lattice energy minimization with two independent molecules.","Acta Crystallographica, Section B","2005","61","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100198","11.309","0.001","11.785","0.001","12.002","0.001","90","","90","","90","","1599.65","","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100199","11.326","0.001","11.765","0.001","11.994","0.001","90","","90","","90","","1598.2","0.2","25","","25","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","Strychnine","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","LC5019","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (‒)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","0.71073","MoKα","","0.021","0.017","","","","0.0182","","","","","","0.9299","","","","has coordinates","249495","2020-10-21","18:00:00",""
"2100200","11.309","0.001","11.785","0.001","12.002","0.001","90","","90","","90","","1599.65","","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100201","11.326","0.001","11.765","0.001","11.994","0.001","90","","90","","90","","1598.2","0.2","25","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","Strychnine","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","LC5019","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (‒)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","0.53","MoKα","","0.0228","0.02","","","","0.0209","","","","","","1.213","","","","has coordinates","249495","2020-10-21","18:00:00",""
"2100202","14.9372","0.0005","14.9372","0.0005","6.898","0.0002","90","","90","","120","","1332.88","0.07","278","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","caffeine","1,3,7-Trimethylpurine-2,6-dione","","- C8 H10 N4 O2 -","- C24 H30 N12 O6 -","- C144 H180 N72 O36 -","6","0.333333","LC5020","Derollez, Patrick; Correia, Natália T.; Danède, Florence; Capet, Frédéric; Affouard, Frédéric; Lefebvre, Jacques; Descamps, Marc","<i>Ab initio</i> structure determination of the high-temperature phase of anhydrous caffeine by X-ray powder diffraction","Acta Crystallographica Section B","2005","61","3","329","334","10.1107/S010876810500546X","","","1.54056","CuKα","","","","","","","","","","","","","","","","","has coordinates","203178","2020-10-21","18:00:00",""
"2100203","7.431","0.006","13.769","0.009","14.944","0.013","90","","90","","90","","1529","2","25","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","morphine hydrate","","","- C17 H21 N O4 -","- C17 H21 N O4 -","- C68 H84 N4 O16 -","4","1","LC5024","Scheins, Stephan; Messerschmidt, Marc; Luger, Peter","Submolecular partitioning of morphine hydrate based on its experimental charge density at 25K","Acta Crystallographica Section B","2005","61","4","443","448","10.1107/S010876810501637X","","","0.7107","MoKa","","0.0337","0.0225","","","","0.0201","","","","","","0.65","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100204","7.6258","0.0004","19.6559","0.001","5.0613","0.0003","95.646","0.002","105.43","0.002","80.996","0.002","721.01","0.07","295","","293","","","","","","","","","3","P 1","P 1","1","mixed alpha/beta lactose","4-O-beta-D-galactopyranosyl-D-glucopyranose","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","2","LC5025","Lefebvre, Jacques; Willart, J.-F.; Caron, V.; Lefort, R.; Affouard, F.; Danède, F.","Structure determination of the 1/1 α/β mixed lactose by X-ray powder diffraction","Acta Crystallographica Section B","2005","61","4","455","463","10.1107/S0108768105017064","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100205","9.5305","0.0003","9.5305","0.0003","7.5479","0.0002","90","","90","","120","","593.73","0.03","90","1","90","1","","","","","","","","4","P 31 2 1","P 31 2""","152","","","","- B4 Fe3 Gd O12 -","- B4 Fe3 Gd O12 -","- B12 Fe9 Gd3 O36 -","3","0.5","","Klimin, S. A.; Fausti, D.; Meetsma, A.; Bezmaternykh, L. N.; van Loosdrecht, P. H. M.; Palstra, T. T. M.","Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4","Acta Crystallographica, Section B: Structural Science","2005","61","5","481","485","10.1107/s0108768105017362","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100206","9.5203","0.0006","9.5203","0.0006","7.5439","0.0005","90","","90","","120","","592.15","0.07","297","1","297","1","","","","","","","","4","R 3 2 :H","R 3 2""","155","","","","- B4 Fe3 Gd O12 -","- B4 Fe3 Gd O12 -","- B12 Fe9 Gd3 O36 -","3","0.166667","","Klimin, S. A.; Fausti, D.; Meetsma, A.; Bezmaternykh, L. N.; van Loosdrecht, P. H. M.; Palstra, T. T. M.","Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4","Acta Crystallographica, Section B: Structural Science","2005","61","5","481","485","10.1107/s0108768105017362","","","","","","","","","","","","","","","","","","","","","has coordinates","256862","2020-10-21","18:00:00",""
"2100207","18.998","0.009","24.82","0.01","16.662","0.007","90","","105.29","0.03","90","","7579","6","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","(4-chlorophenoxy) acetic acid/beta-Cyclodextrin complex","","- C50 H77 Cl O55.25 -","- C50 H45 Cl O55.2 -","- C200 H180 Cl4 O220.8 -","4","1","NS5002","Tsorteki, Frantzeska; Bethanis, Kostas; Pinotsis, Nikos; Giastas, Petros; Mentzafos, Dimitris","Inclusion compounds of plant growth regulators in cyclodextrins. V. 4-Chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2005","61","2","207","217","10.1107/S0108768105004106","","","1.5418","CuKα","","0.2023","0.1231","","","0.3139","0.3988","","","","","","1.457","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100208","10.926","0.002","25.284","0.005","29.954","0.006","90","","92.86","0.03","90","","8265","3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C141.5 H238 Cl2 O80 -","- C141.61 H147.36 Cl2 O79.86 -","- C283.22 H294.72 Cl4 O159.72 -","2","1","NS5002","Tsorteki, Frantzeska; Bethanis, Kostas; Pinotsis, Nikos; Giastas, Petros; Mentzafos, Dimitris","Inclusion compounds of plant growth regulators in cyclodextrins. V. 4-Chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2005","61","2","207","217","10.1107/S0108768105004106","","","0.8015","synchrotron","","0.0799","0.0783","","","0.2278","0.2313","","","","","","1.148","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100209","4.27125","0.00002","4.27125","0.00002","63.8957","0.0006","90","","90","","120","","1009.51","0.01","90","","90","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","?","- Sb24 Te9 -","- Sb24 Te9 -","","","","Kifune, Kouichi; Kubota, Yoshiki; Matsunaga, Toshiyuki; Yamada, Noboru","Extremely long period stacking structure in the Sb-Te binary system","Acta Crystallographica, Section B: Structural Science","2005","61","5","492","497","10.1107/S0108768105017714","","","","","","","","","","","","","","","","","","","","","has coordinates","199467","2020-10-21","18:00:00",""
"2100210","4.28168","0.00002","4.28168","0.00002","108.7017","0.0008","90","","90","","120","","1725.82","0.02","90","","90","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","?","- Sb48 Te9 -","- Sb48 Te9 -","","","","Kifune, Kouichi; Kubota, Yoshiki; Matsunaga, Toshiyuki; Yamada, Noboru","Extremely long period stacking structure in the Sb-Te binary system","Acta Crystallographica, Section B: Structural Science","2005","61","5","492","497","10.1107/S0108768105017714","","","","","","","","","","","","","","","","","","","","","has coordinates","199467","2020-10-21","18:00:00",""
"2100211","10.6914","0.0003","3.7963","0.0001","3.3457","0.0001","90","","92.625","0.002","90","","135.652","0.007","298","","","","","","","","","","","4","?P?","","","","","","- Ba0.0504 Bi0.2661 O1.8165 Ti0.6835 -","","","4","","SN5011","Michiue, Yuichi; Yamamoto, Akiji; Onoda, Mitsuko; Sato, Akira; Akashi, Takaya; Yamane, Hisanori","Incommensurate crystallographic shear structure of Ba~<i>x~</i>Bi~2{-~2<i>x</i>}Ti~4{-~<i>x</i>}O~11{-~4<i>x</i>} (<i>x</i> = 0.275)","Acta Crystallographica Section B","2005","61","2","145","153","10.1107/S0108768105001655","","","0.7476","NbKα","","","0.0418","","","0.0421","","","","","","","1.85","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100212","8.9879","0.0001","9.4028","0.0001","26.4369","0.0004","90","","90","","90","","2234.22","0.05","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H38 O5 -","- C24 H38 O5 -","- C96 H152 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0569","0.039","","","0.0963","0.1096","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100213","6.3122","0.0001","10.8884","0.0002","32.0624","0.0007","90","","90","","90","","2203.64","0.07","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H38 O5 -","- C24 H38 O5 -","- C96 H152 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0596","0.0442","","","0.1108","0.1202","","","","","","1.043","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100214","10.2677","0.0004","7.1108","0.0002","15.227","0.0006","90","","92.34","0.001","90","","1110.82","0.07","295","","295","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H36 O5 -","- C24 H36 O5 -","- C48 H72 O10 -","2","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.71073","MoKα","","0.0535","0.0405","","","0.0983","0.1065","","","","","","1.048","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100215","8.4953","0.0001","12.706","0.0002","20.8011","0.0003","90","","90","","90","","2245.3","0.05","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H36 O5 -","- C24 H36 O5 -","- C96 H144 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.71073","MoKα","","0.0579","0.0495","","","0.1372","0.1462","","","","","","1.056","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100216","26.6049","0.0004","7.7044","0.0001","22.9126","0.0003","90","","93.424","0.001","90","","4688.12","0.11","295","","295","","","","","","","","","3","C 1 2 1","C 2y","5","","","","- C24 H37 O5.5 -","- C24 H35.5 O5.5 -","- C192 H284 O44 -","8","2","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0739","0.0548","","","0.1497","0.1663","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100217","12.0863","0.0003","6.8301","0.0002","13.1153","0.0004","90","","101.138","0.001","90","","1062.28","0.05","295","","295","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H34 O5 -","- C24 H34 O5 -","- C48 H68 O10 -","2","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0553","0.0375","","","0.0905","0.1006","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100218","8.4867","0.0014","15.951","0.003","7.604","0.003","90","","90.48","0.02","90","","1029.3","0.5","260","1","293","","","","","","","","","6","?P?","","","","","","- C4 H9 Cd N7 Ni O0 -","- C4 H6 Cd2 N8 Ni -","- C16 H24 Cd8 N32 Ni4 -","4","","SN5017","Petříček, Václav; Dušek, Michal; Černák, Juraj","Modulated one-dimensional structure of [Cd(NH~3~)~3~Ni(CN)~4~]","Acta Crystallographica Section B","2005","61","3","280","286","10.1107/S0108768105012632","","","0.71069","MoKα","","0.0371","0.0371","","","0.0425","0.0425","","","","","","1.78","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100219","7.031","0.0001","11.4089","0.0001","4.6788","0.0001","93.158","0.001","106.749","0.001","83.473","0.001","356.964","0.01","293","","293","","","","","","","","","5","P -1","-P 1","2","","1-(tetrazol-5-yl)-2-nitroguanidine potassium","","- C2 H3 K N8 O2 -","- C2 H3 K N8 O2 -","- C4 H6 K2 N16 O4 -","2","1","SN5019","Leonid A. Solovyov; Alexander M. Astachov; Maxim S. Molokeev; Alexander D. Vasiliev","Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine","Acta Crystallographica Section B","2005","61","4","435","442","10.1107/S0108768105015004","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100220","10.4054","0.0016","6.1157","0.0012","19.7751","0.0018","90","","136.625","0.01","90","","864.2","0.3","293","","293","","","","","","","","","4","?P?","","","","Double potassium ytterbium molybdenum oxide","","- K5 Mo4 O16 Yb -","","","2","","SN5021","Alla Arakcheeva; Gervais Chapuis; Vaclav Petricek; Vladimir Morozov","The role of second coordination-sphere interactions in incommensurately modulated structures, using β-K~5~Yb(MoO~4~)~4~ as an example","Acta Crystallographica Section B","2005","61","4","400","406","10.1107/S010876810501726X","","","0.71069","MoKα","","0.1297","0.0765","","","0.0826","0.0852","","","","","","2.89","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100221","5.1233","0.0008","10.314","0.0016","17.998","0.003","106.61","0.002","97.81","0.002","90.13","0.002","902.1","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","alpha-NTO","","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C16 H16 N32 O24 -","8","4","","Bolotina, Nadezhda B.; Kirschbaum, Kristin; Pinkerton, A.Alan","","Acta Crystallographica, Section B","2005","61","","577","584","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100222","15.3519","0.0004","10.4044","0.0003","11.8506","0.0004","90","","109.607","0.002","90","","1783.11","0.09","150","2","150","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]oxepine","","- C20 H24 O7 -","- C20 H24 O7 -","- C80 H96 O28 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0637","0.0437","","","0.1142","0.125","","","","","","1.085","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100223","36.0403","0.0012","7.8165","0.0002","17.0066","0.0005","90","0.002","111.792","","90","0.002","4448.5","0.2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","6,7-dihydro-1,2,3,9,10,11-hexamethoxy-6-methyl-5H-dibenzo[c,e]azepinium chloride","","- C21 H29 Cl N O6.5 -","- C21 H29 Cl N O6.5 -","- C168 H232 Cl8 N8 O52 -","8","1","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0873","0.0473","","","0.0973","0.1123","","","","","","1.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100224","8.6029","0.0002","12.2965","0.0003","17.6032","0.0004","90","","104.038","","90","","1806.55","0.07","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine","","- C20 H24 O6 S -","- C20 H24 O6 S -","- C80 H96 O24 S4 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0464","0.0365","","","0.0943","0.0992","","","","","","1.043","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100225","8.8113","0.0003","12.2699","0.0003","17.564","0.0006","90","","103.988","0.002","90","","1842.6","0.1","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine 6-oxide","","- C20 H24 O7 S -","- C20 H24 O7 S -","- C80 H96 O28 S4 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0594","0.0482","","","0.1282","0.135","","","","","","1.12","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100226","8.7886","0.0002","15.3454","0.0003","15.4972","0.0004","90","","106.277","","90","","2006.25","0.08","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine 6,6-dioxide","","- C20 H24 O8 S -","- C20 H24 O8 S -","- C80 H96 O32 S4 -","4","1","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0657","0.0411","","","0.0923","0.104","","","","","","1.022","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100227","3.183","","3.183","","7.7258","","90","","90","","120","","67.787","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","lithium peroxide","","","- Li2 O2 -","- Li2 O2 -","- Li4 O4 -","2","0.0833333","TA5012","Luis Guillermo Cota; Pablo de la Mora","On the structure of lithium peroxide, Li~2~O~2~","Acta Crystallographica Section B","2005","61","2","133","136","10.1107/S0108768105003629","","","","","","","","","","","","","","","","","","","","","has coordinates","199466","2020-10-21","18:00:00",""
"2100228","8.901","0.003","7.666","0.002","6.984","0.002","90","","90.091","0.006","90","","476.6","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Quinol:pyrazine","","","- C10 H10 N2 O2 -","- C10 H10 N2 O2 -","- C20 H20 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0623","0.0471","","","0.1078","0.115","","","","","","1.067","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100229","5.706","0.0015","6.7599","0.0019","7.0771","0.0018","100.269","0.004","112.446","0.003","90.163","0.003","247.5","0.11","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:piperazine","","","- C10 H16 N2 O2 -","- C10 H16 N2 O2 -","- C10 H16 N2 O2 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0537","0.0512","","","0.1169","0.118","","","","","","1.091","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100230","6.6652","0.0013","5.5881","0.0011","20.034","0.004","90","","94.942","0.004","90","","743.4","0.3","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","quinol:2Morpholine","","","- C14 H28 N2 O4 -","- C14 H24 N2 O4 -","- C28 H48 N4 O8 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0988","0.0845","","","0.2022","0.2105","","","","","","1.175","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100231","6.499","0.0009","16.459","0.002","7.1794","0.001","90","","112.986","0.003","90","","706.98","0.16","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hemi-quinol pyridine adduct","","","- C16 H16 N2 O2 -","- C16 H16 N2 O2 -","- C32 H32 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.1041","0.0834","","","0.1646","0.1716","","","","","","1.33","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100232","10.423","0.0015","5.2619","0.0007","15.221","0.002","90","","109.92","0.003","90","","784.85","0.19","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Quinol:2Piperidine","","","- C16 H28 N2 O2 -","- C16 H28 N2 O2 -","- C32 H56 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0836","0.0561","","","0.1241","0.1358","","","","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100233","7.82","0.004","8.619","0.004","9.201","0.004","111.897","0.007","109.851","0.007","94.657","0.008","525.6","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:2(4,4'-bipyridine)","","","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0632","0.0541","","","0.1375","0.1436","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100234","6.9612","0.001","7.3146","0.0011","9.659","0.002","106.182","0.003","104.481","0.003","106.201","0.002","423.96","0.13","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:2(N-methylmorpholine)","N-methylmorpholine hemi-quinol","","- C16 H28 N2 O4 -","- C16 H28 N2 O4 -","- C16 H28 N2 O4 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0482","0.0452","","","0.117","0.1199","","","","","","1.07","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100235","8.962","0.0008","9.4944","0.0008","14.7119","0.0013","90.501","0.002","92.919","0.002","99.664","0.002","1232.26","0.19","150","2","150","2","","","","","","","","4","P -1","-P 1","2","Quinol:dimethylpiperazine","","","- C12 H20 N2 O2 -","- C12 H20 N2 O2 -","- C48 H80 N8 O8 -","4","2","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.1148","0.0743","","","0.1436","0.1615","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100236","23.97","0.02","10.609","0.008","5.457","0.003","90","","90","","90","","1387.7","1.7","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2-Oxo-1-phenyl-1,2,3,6-tetrahydro[1,4]diazepino[6,5-b]indole- 4-oxide","","- C17 H13 N3 O2 -","- C17 H13 N3 O2 -","- C68 H52 N12 O8 -","4","1","WS5016","Ryabova, Svetlana Yu.; Rastorgueva, Nina A.; Sonneveld, Eduard J.; Peschar, Rene; Schenk, Henk; Tafeenko, Viktor A.; Aslanov, Leonid A.; Chernyshev, Vladimir V.","Structural characterization of [1,4]diazepino[6,5-<i>b</i>]indoles by powder diffraction","Acta Crystallographica Section B","2005","61","2","192","199","10.1107/S0108768105006075","","","1.54059","CuKα~1~","","","","","","","","","","2.946","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100237","8.5213","0.0013","9.172","0.002","5.5847","0.0008","90","","90","","90","","436.49","0.13","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.1098","0.0827","","0.2137","0.1949","0.2137","","","","","","1.0678","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100238","8.4365","0.001","8.9506","0.0019","5.5512","0.0006","90","","90","","90","","419.18","0.11","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.1063","0.0733","","0.1641","0.1494","0.1641","","","","","","1.1438","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100239","8.3702","0.001","8.7699","0.0019","5.5103","0.0006","90","","90","","90","","404.49","0.11","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0905","0.0649","","0.1536","0.1395","0.1536","","","","","","1.0679","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100240","8.3266","0.0013","8.665","0.003","5.4851","0.0008","90","","90","","90","","395.75","0.16","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0812","0.0664","","0.1648","0.1558","0.1648","","","","","","1.0635","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100241","8.298","0.0016","8.6","0.003","5.4663","0.001","90","","90","","90","","390.09","0.17","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0791","0.0603","","0.1219","0.1128","0.1219","","","","","","1.1552","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100242","6.9083","0.001","9.644","0.003","5.6166","0.0008","90","","90","","90","","374.2","0.14","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0672","0.0482","","0.1022","0.0952","0.1022","","","","","","1.2108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100243","4.8022","0.0005","5.6318","0.0006","5.0803","0.0006","90","","92.762","0.009","90","","137.24","0.03","304","1","293","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Mn O4 Re -","- Mn O4 Re -","- Mn2 O8 Re2 -","2","0.5","WS5018","Bramnik, Kirill G.; Ehrenberg, Helmut; Buhre, Stephan; Fuess, Hartmut","Preparation, crystal structure and magnetic properties of the high-pressure phase MnReO~4~ with a wolframite-type structure","Acta Crystallographica Section B","2005","61","3","246","249","10.1107/S0108768105005380","","","0.71073","MoKα","","0.0293","0.0276","","","0.0649","0.0659","","","","","","1.174","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100244","10.1798","0.0012","9.1869","0.0007","5.1978","0.0006","90","","105.614","0.012","90","","468.16","0.09","100","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0252","","","","0.0564","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100245","10.1822","0.0012","9.1912","0.0007","5.1995","0.0006","90","","105.636","0.012","90","","468.6","0.09","150","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0267","","","","0.0605","","","","","","1.083","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100246","10.1853","0.0012","9.1959","0.0007","5.2013","0.0006","90","","105.649","0.012","90","","469.11","0.09","200","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0251","","","","0.0523","","","","","","1.074","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100247","10.1893","0.0012","9.1996","0.0007","5.2043","0.0006","90","","105.669","0.012","90","","469.71","0.09","250","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.025","","","","0.0554","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100248","10.193","0.0012","9.2039","0.0007","5.2078","0.0006","90","","105.688","0.012","90","","470.37","0.09","298","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0301","","","","0.0625","","","","","","1.1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100249","10.1944","0.0012","9.2078","0.0007","5.2103","0.0006","90","","105.699","0.012","90","","470.84","0.09","328","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0352","","","","0.0637","","","","","","1.163","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100250","10.1957","0.0012","9.2123","0.0007","5.2142","0.0006","90","","105.702","0.012","90","","471.47","0.09","361","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0381","","","","0.0727","","","","","","1.106","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100251","10.2047","0.0012","9.2255","0.0007","5.2249","0.0006","90","","105.785","0.012","90","","473.34","0.09","470","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0403","","","","0.0784","","","","","","1.138","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100252","10.213","0.0012","9.2385","0.0007","5.2359","0.0006","90","","105.87","0.012","90","","475.19","0.09","570","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0428","","","","0.0846","","","","","","1.106","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100253","10.215","0.0012","9.2455","0.0007","5.2407","0.0006","90","","105.928","0.012","90","","475.94","0.09","612","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0467","","","","0.0844","","","","","","1.112","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100254","10.2165","0.0012","9.2483","0.0007","5.2429","0.0006","90","","105.942","0.012","90","","476.32","0.09","629","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0466","","","","0.0854","","","","","","1.164","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100255","10.217","0.0012","9.2515","0.0007","5.2446","0.0006","90","","105.964","0.012","90","","476.62","0.09","646","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0447","","","","0.0856","","","","","","1.099","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100256","10.218","0.0012","9.2536","0.0007","5.2468","0.0006","90","","105.975","0.012","90","","476.94","0.09","654","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0479","","","","0.095","","","","","","0.941","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100257","10.2453","0.0012","9.2118","0.0009","5.4115","0.0007","90","","106.931","0.014","90","","488.59","0.1","717","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0344","","","","0.0851","","","","","","1.053","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100258","10.2405","0.0012","9.178","0.0008","5.4003","0.0007","90","","107.072","0.011","90","","485.19","0.1","729","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.026","","","","0.052","","","","","","0.937","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100259","10.243","0.0012","9.1821","0.0008","5.4015","0.0008","90","","107.074","0.01","90","","485.63","0.1","763","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0317","","","","0.0711","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100260","10.2448","0.0012","9.1898","0.0009","5.4023","0.0007","90","","107.09","0.014","90","","486.16","0.1","796","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0306","","","","0.0587","","","","","","1.067","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100261","8.5153","0.0007","16.0591","0.0013","12.1476","0.001","90","","96.801","0.002","90","","1649.5","0.2","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.2369","0.0561","","","0.1166","0.1715","","","","","","0.856","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100262","6.4499","0.0002","14.9693","0.0005","16.6559","0.0006","90","","92.947","0.002","90","","1606.01","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0968","0.0578","","","0.1835","0.2318","","","","","","1.136","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100263","6.4238","0.0003","15.1513","0.0009","17.0552","0.0009","90","","93.167","0.002","90","","1657.43","0.15","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0931","0.049","","","0.136","0.1513","","","","","","0.984","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100264","12.1552","0.0004","15.8657","0.0004","16.6708","0.0005","90","","97.425","0.0015","90","","3188.02","0.16","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C144 H136 N8 O32 -","8","2","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0923","0.048","","","0.112","0.1329","","","","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100265","5.81174","0.00005","5.86444","0.00005","8.24541","0.00007","90","","90.166","0.001","90","","281.024","0.004","","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb O6 Sr2 Y -","- Nb O6 Sr2 Y -","- Nb2 O12 Sr4 Y2 -","2","0.5","WS5023","Howard, Christopher J.; Barnes, Paris W.; Kennedy, Brendan J.; Woodward, Patrick M.","Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~","Acta Crystallographica Section B","2005","61","3","258","262","10.1107/S0108768105012395","","neutron","","neutron","","","","","","","","","","1.84","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100266","5.81216","0.00005","5.85937","0.00006","8.24479","0.00008","90","","90.1479","0.0007","90","","280.78","0.005","","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- O6 Sr2 Ta Y -","- O6 Sr2 Ta Y -","- O12 Sr4 Ta2 Y2 -","2","0.5","WS5023","Howard, Christopher J.; Barnes, Paris W.; Kennedy, Brendan J.; Woodward, Patrick M.","Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~","Acta Crystallographica Section B","2005","61","3","258","262","10.1107/S0108768105012395","","neutron","1.886","neutron","","","","","","","","","","1.03","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100267","9.3789","0.0016","13.658","0.002","13.661","0.002","90","","90","","90","","1749.9","0.5","220","2","220","2","","","","","","","","3","A b a 2","A 2 -2ab","41","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C64 H128 O16 -","16","","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0454","0.0418","","","0.1023","0.1043","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100268","9.3312","0.0015","13.642","0.002","13.619","0.002","90","","90","","90","","1733.6","0.5","100","2","100","2","","","","","","","","3","A b a 2","A 2 -2ab","41","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C64 H128 O16 -","16","","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0519","0.0468","","","0.1049","0.1063","","","","","","0.996","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100269","4.9208","0.0004","8.2302","0.001","9.598","0.0016","90","","90","","90","","388.71","0.09","293","2","293","2","","","","","","","","3","P n a 21","P 2c -2n","33","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C16 H32 O4 -","4","1","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0819","0.0708","","","0.1553","0.1615","","","","","","1.145","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100270","6.097","0.0005","12.7152","0.001","8.8587","0.0007","90","","94.051","0.0014","90","","685.05","0.09","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0345","0.0319","","","0.0827","0.085","","","","","","1.112","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100271","6.113","0.0008","12.7149","0.0016","8.8564","0.0011","90","","93.437","0.002","90","","687.14","0.15","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0518","0.0505","","","0.1307","0.1315","","","","","","1.264","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100272","6.127","0.0005","12.7253","0.0011","8.8633","0.0008","90","","93.068","0.0016","90","","690.06","0.1","170","2","170","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0417","0.0397","","","0.1028","0.1045","","","","","","1.161","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100273","6.1377","0.0005","12.7306","0.0011","8.8641","0.0008","90","","92.528","0.0015","90","","691.94","0.1","190","2","190","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0418","0.0374","","","0.1004","0.1047","","","","","","1.063","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100274","6.1313","0.0012","12.703","0.002","8.8456","0.0017","90","","92.187","0.004","90","","688.4","0.2","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0881","0.0869","","","0.1967","0.1974","","","","","","1.307","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100275","6.1538","0.0015","12.747","0.003","8.877","0.002","90","","91.627","0.004","90","","696.1","0.3","210","2","210","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0707","0.0664","","","0.1498","0.1523","","","","","","1.276","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100276","6.158","0.0009","12.7515","0.0018","8.8763","0.0013","90","","91.263","0.003","90","","696.83","0.17","215","2","215","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0716","0.069","","","0.1919","0.1944","","","","","","1.193","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100277","6.1567","0.0016","12.733","0.003","8.865","0.002","90","","91.18","0.005","90","","694.8","0.3","216","2","216","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0718","0.0684","","","0.1781","0.1806","","","","","","1.3","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100278","6.177","0.0018","12.785","0.004","8.898","0.003","90","","90","","90","","702.7","0.4","217","2","217","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0677","0.0611","","","0.1504","0.1537","","","","","","1.251","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100279","6.1626","0.0019","12.757","0.004","8.876","0.003","90","","90","","90","","697.8","0.4","218","2","218","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0586","0.0539","","","0.1337","0.1368","","","","","","1.17","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100280","6.1624","0.0015","12.757","0.003","8.878","0.002","90","","90","","90","","697.9","0.3","219","2","219","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0693","0.0664","","","0.1566","0.1579","","","","","","1.321","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100281","6.1665","0.0012","12.763","0.002","8.8814","0.0017","90","","90","","90","","699","0.2","220","2","220","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0495","0.0453","","","0.1198","0.1237","","","","","","1.093","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100282","6.1739","0.0004","12.7594","0.0009","8.8831","0.0006","90","","90","","90","","699.77","0.08","230","2","230","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0455","0.0429","","","0.1095","0.1116","","","","","","1.143","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100283","6.2144","0.0007","12.7512","0.0014","8.8841","0.001","90","","90","","90","","703.99","0.14","270","2","270","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0463","0.041","","","0.11","0.1164","","","","","","1.109","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100284","9.1487","0.0003","24.2873","0.0008","5.1794","0.0001","93.118","0.003","101.154","0.002","83.479","0.002","1121.18","0.06","290","","290","","","","","","","","","5","P -1","-P 1","2","glipizide/glucotrol","1-Cyclohexyl-3-{{p=[2-[5-methylpyrazine-carboxamido)-ethyl]phenyl}sulphonyl}urea","","- C21 H27 N5 O4 S -","- C21 H27 N5 O4 S -","- C42 H54 N10 O8 S2 -","2","1","AV5037","Burley, Jonathan C.","Structure and intermolecular interactions of glipizide from laboratory X-ray powder diffraction","Acta Crystallographica Section B","2005","61","6","710","716","10.1107/S0108768105025991","","","1.7902","CoKα","","","","","","","","","","1.424","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100287","7.69","0.0002","9.6995","0.0002","20.1404","0.0005","80.522","0.001","86.792","0.001","72.33","0.0016","1411.81","0.06","295","","295","","","","","","","","","4","P -1","-P 1","2","","N-benzo[1,3]-dioxol-5-yl-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,9- tetrahydro-1H-purin-8-yl)-1-methyl-1-H-pyrazol-3-iloxy] -acetamide formylhydrazine hydrate","","- C25 H33 N9 O8 -","- C25 H33 N9 O8 -","- C50 H66 N18 O16 -","2","1","BK5016","Ferretti, Valeria; Pretto, Loretta; Tabrizi, Mojgan Aghazadeh; Bertolasi, Valerio","A structural study of new potent and selective antagonists to the A~2B~ adenosine receptor","Acta Crystallographica Section B","2005","61","5","569","576","10.1107/S0108768105021312","","","0.7107","MoKα","","0.0811","0.0515","","","0.128","0.1506","","","","","","1.036","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100292","14.772","0.003","13.987","0.003","43.344","0.009","90","","97.33","0.03","90","","8882","3","294","2","294","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","diaqua(15-crown-5)copper(II) nitrate","","- C10 H24 Cu N2 O13 -","- C10 H24 Cu N2 O13 -","- C200 H480 Cu20 N40 O260 -","20","5","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.248","0.055","","","0.134","0.2084","","","","","","0.861","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100293","14.659","0.003","14.029","0.003","42.475","0.009","90","","96.85","0.03","90","","8673","3","88","2","88","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","diaqua(15-crown-5)copper(II) nitrate","","- C10 H24 Cu N2 O13 -","- C10 H24 Cu N2 O13 -","- C200 H480 Cu20 N40 O260 -","20","5","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1329","0.0433","","","0.0877","0.1159","","","","","","0.986","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100294","14.721","0.003","14.077","0.003","26.111","0.005","90","","96.83","0.03","90","","5372.5","1.9","294","2","294","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)zinc(II) nitrate","","- C10 H24 N2 O13 Zn -","- C10 H24 N2 O13 Zn -","- C120 H288 N24 O156 Zn12 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.12","0.04","","","0.0827","0.107","","","","","","0.909","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100295","14.633","0.003","14.034","0.003","25.561","0.005","90","","96.48","0.03","90","","5215.7","1.9","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)zinc(II) nitrate","","- C10 H24 N2 O13 Zn -","- C10 H24 N2 O13 Zn -","- C120 H288 N24 O156 Zn12 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.0827","0.0333","","","0.0696","0.0847","","","","","","0.931","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100296","14.601","0.003","14.182","0.003","26.241","0.005","90","","96.77","0.03","90","","5395.9","1.9","294","2","294","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)magnesium(II) nitrate","","- C10 H24 Mg N2 O13 -","- C10 H24 Mg N2 O13 -","- C120 H288 Mg12 N24 O156 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1936","0.0482","","","0.0934","0.1365","","","","","","0.865","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100297","14.497","0.003","14.181","0.003","25.7","0.005","90","","96.46","0.03","90","","5249.9","1.9","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)magnesium(II) nitrate","","- C10 H24 Mg N2 O13 -","- C10 H24 Mg N2 O13 -","- C120 H288 Mg12 N24 O156 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1341","0.0454","","","0.0826","0.1057","","","","","","0.935","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100298","11.425","0.002","11.425","0.002","27.248","0.005","90","","90","","90","","3556.7","1.1","294","2","294","2","","","","","","","","5","P 41","P 4w","76","","diaqua(15-crown-5)cobalt(II) nitrate","","- C10 H24 Co N2 O13 -","- C10 H24 Co N2 O13 -","- C80 H192 Co8 N16 O104 -","8","2","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.103","0.0459","","","0.0812","0.0959","","","","","","0.942","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100299","11.306","0.002","11.306","0.002","27.041","0.005","90","","90","","90","","3456.5","1.1","90","2","90","2","","","","","","","","5","P 41","P 4w","76","","diaqua(15-crown-5)cobalt(II) nitrate","","- C10 H24 Co N2 O13 -","- C10 H24 Co N2 O13 -","- C80 H192 Co8 N16 O104 -","8","2","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.0961","0.0479","","","0.0651","0.0752","","","","","","0.975","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100300","8.7743","0.0003","9.4828","0.0003","9.167","0.0003","90","","113.609","0.002","90","","698.9","0.04","296","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 Cd3 O12 P2 -","- C6 Cd3 O12 P2 -","- C12 Cd6 O24 P4 -","2","1","BS5017","Bestaoui, Naima; Ouyang, Xiang; Fredoueil, Florence; Bujoli, Bruno; Clearfield, Abraham","Structural characterization of Cd~3~(O~3~PC~2~H~4~CO~2~)~2~·2H~2~O from in-house X-ray powder data and NMR","Acta Crystallographica Section B","2005","61","6","669","674","10.1107/S0108768105028387","","","1.5405","Kα~1~","","","","","","","","","","1.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100301","9.7116","0.0013","11.1347","0.0017","6.4421","0.0013","90","","108.595","0.01","90","","660.26","0.19","15","2","15","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dinicotinic acid","Pyridine-3,5-dicarboxylic acid","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C28 H20 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8404","neutron","","0.0814","0.0601","","","0.093","0.0992","","","","","","1.282","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100302","9.6986","0.0007","11.1571","0.0008","6.5891","0.0006","90","","107.804","0.005","90","","678.85","0.09","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dinicotinic acid","Pyridine-3,5-dicarboxylic acid","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C28 H20 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8404","neutron","","0.1146","0.0599","","","0.0882","0.108","","","","","","1.088","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100303","9.7196","0.0013","11.1396","0.0017","6.454","0.0013","90","","108.754","0.01","90","","661.69","0.19","15","2","15","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0664","0.0583","","","0.1511","0.1596","","","","","","2.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100304","9.7217","0.0007","11.1545","0.0008","6.5112","0.0006","90","","108.397","0.005","90","","669.99","0.09","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0657","0.0545","","","0.1267","0.1326","","","","","","1.615","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100305","9.7614","0.0013","11.2243","0.0017","6.643","0.0013","90","","108.304","0.01","90","","691","0.2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0967","0.0738","","","0.1456","0.153","","","","","","1.617","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100306","12.1405","0.0007","12.4273","0.0009","6.3851","0.0004","90","","100.122","0.005","90","","948.35","0.11","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","CK5008","Bendeif, El-eulmi; Dahaoui, Slimane; François, Michel; Benali-Cherif, Nourredine; Lecomte, Claude","Isostructural phase transition in <i>m</i>-carboxyphenylammonium monohydrogenphosphite","Acta Crystallographica Section B","2005","61","6","700","709","10.1107/S0108768105026686","","","0.71073","MoKα","","0.0354","0.0352","","","0.0936","0.0938","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100307","13.036","0.003","11.538","0.002","6.6366","0.0013","90","","104.73","0.03","90","","965.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","CK5008","Bendeif, El-eulmi; Dahaoui, Slimane; François, Michel; Benali-Cherif, Nourredine; Lecomte, Claude","Isostructural phase transition in <i>m</i>-carboxyphenylammonium monohydrogenphosphite","Acta Crystallographica Section B","2005","61","6","700","709","10.1107/S0108768105026686","","","0.71073","MoKα","","0.0534","0.0371","","","0.0992","0.1034","","","","","","0.993","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100328","29.6829","0.0003","29.6829","0.0003","8.4018","0.0001","90","","90","","90","","7402.61","0.14","150","2","150","2","","","","","","","","5","P 4/n :2","-P 4a","85","","","","- Cl H4 Na9 O20 S4 -","- Cl H4 Na9 O20 S4 -","- Cl16 H64 Na144 O320 S64 -","16","2","DE5022","Pritchard, Robin Gavin; Begum, Zubeda; Lau, Yuf Fai; Austin, Jonothan","Structures of Na~9~[SO~4~]~4~<i>X</i>·2H~2~O~2~, where <i>X</i> = Cl or Br, in which the halide anions orchestrate extended orientation sequences of H~2~O~2~ solvate molecules","Acta Crystallographica Section B","2005","61","6","663","668","10.1107/S010876810503212X","","","0.71073","MoKα","","0.1108","0.0605","","","0.1236","0.1466","","","","","","1.236","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100329","14.9126","0.0005","14.9126","0.0005","8.4052","0.0002","90","","90","","90","","1869.2","0.1","150","2","150","2","","","","","","","","5","P 4/n :2","-P 4a","85","","","","- Br H4 Na9 O20 S4 -","- Br H4 Na9 O20 S4 -","- Br4 H16 Na36 O80 S16 -","4","0.5","DE5022","Pritchard, Robin Gavin; Begum, Zubeda; Lau, Yuf Fai; Austin, Jonothan","Structures of Na~9~[SO~4~]~4~<i>X</i>·2H~2~O~2~, where <i>X</i> = Cl or Br, in which the halide anions orchestrate extended orientation sequences of H~2~O~2~ solvate molecules","Acta Crystallographica Section B","2005","61","6","663","668","10.1107/S010876810503212X","","","0.71073","MoKα","","0.0634","0.0396","","","0.0836","0.0927","","","","","","1.066","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100332","18.0971","0.0016","18.0971","0.0016","2.9916","0.0019","90","","90","","90","","979.8","0.6","298","","298","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.21 Ga1.93 K0.152 O7 Ti1.86 -","- Al0.21 Ga1.93 K0.1515 O7 Ti1.86 -","- Al1.68 Ga15.44 K1.212 O56 Ti14.88 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0434","0.0308","","","0.0486","0.0506","","","","","","1.1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100333","18.0606","0.0011","18.0606","0.0011","2.9839","0.0013","90","","90","","90","","973.3","0.4","298","","","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.49 Ga1.65 K0.155 O7 Ti1.86 -","- Al0.4896 Ga1.6504 K0.155 O7 Ti1.86 -","- Al3.9168 Ga13.2032 K1.24 O56 Ti14.88 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0436","0.0324","","","0.0531","0.0548","","","","","","1.17","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100334","18.0088","0.0012","18.0088","0.0012","2.9759","0.0014","90","","90","","90","","965.1","0.5","298","","298","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.84 Ga1.3 K0.157 O7 Ti1.86 -","- Al0.836 Ga1.2969 K0.157 O7 Ti1.857 -","- Al6.688 Ga10.3752 K1.256 O56 Ti14.856 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0857","0.0434","","","0.0665","0.0715","","","","","","0.99","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100335","13.7761","0.0001","13.7761","0.0001","41.5456","0.0006","90","","90","","120","","6828.23","0.12","183","2","183","2","","","","","","","","2","R -3 :H","-R 3","148","deca-dodecasil","","","- O2 Si -","- O2 Si -","- O240 Si120 -","120","6.66667","","","","Acta Crystallographica, Section B","2005","61","","627","634","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100339","5.0741","0.001","9.7594","0.001","13.305","0.002","90","","90","","90","","658.87","0.18","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","cyclopropylamine","","","- C3 H7 N -","- C3 H7 N -","- C24 H56 N8 -","8","1","WS5029","Lozano-Casal, Patricia; Allan, David R.; Parsons, Simon","Pressure-induced polymorphism in cyclopropylamine","Acta Crystallographica Section B","2005","61","6","717","723","10.1107/S0108768105026327","","","0.71073","MoKα","","0.0479","0.0417","","","0.0896","0.0956","","","","","","1.176","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100340","16.36","0.003","16.219","0.003","10.942","0.002","90","","90.96","0.03","90","","2903","0.9","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","pinacol","2,3-dimethyl-2,3-butanediol","","- C6 H14 O2 -","- C6 H14 O2 -","- C96 H224 O32 -","16","2","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0882","0.0483","","","0.1105","0.1275","","","","","","1.072","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100341","16.333","0.003","16.145","0.003","10.916","0.002","90","","90.92","0.03","90","","2878.1","0.9","90","0.2","90","0.2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","pinacol","2,3-dimethyl-2,3-butanediol","","- C6 H14 O2 -","- C6 H14 O2 -","- C96 H224 O32 -","16","2","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0582","0.0399","","","0.0976","0.1066","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100342","10.582","0.002","7.3637","0.0015","10.587","0.002","90","","92.13","0.03","90","","824.4","0.3","90","0.2","90","0.2","","","","","","","","3","P 1 2/n 1","-P 2yac","13","pinacol monohydrate","2,3-dimethyl-2,3-butanediol monohydrate","","- C6 H16 O3 -","- C6 H16 O3 -","- C24 H64 O12 -","4","1","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0796","0.0528","","","0.1096","0.1226","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100343","6.308","0.002","6.321","0.002","15.759","0.003","90","","90","","90","","628.4","0.3","90","0.2","90","0.2","","","","","","","","3","P n n m","-P 2 2n","58","pinacol hexahydrate","2,3-dimethyl-2,3-butanediol hexahydrate","","- C6 H26 O8 -","- C6 H26 O8 -","- C12 H52 O16 -","2","0.25","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0524","0.0363","","","0.0859","0.0941","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100344","14.696","0.002","14.696","0.002","13.686","0.003","90","","90","","120","","2559.8","0.7","173","2","173","2","","","","","","","","3","P 65 2 2","P 65 2 (0 0 1)","179","pinacol hemihydrate","2,3-dimethyl-2,3-butanediol hemihydrate","","- C6 H15 O2.5 -","- C6 H14 O2.5 -","- C72 H168 O30 -","12","1","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0927","0.0715","","","0.1948","0.2144","","","","","","1.055","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2100345","7.785","0.002","6.43","0.03","6.254","0.003","90","","90","0.02","90","","313.1","1.5","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0423","0.0324","","","0.0779","0.0831","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100346","7.768","0.002","6.42","0.02","6.233","0.002","90","","90","","90","","310.8","1","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0346","0.0319","","","0.0807","0.0821","","","","","","1.218","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100347","7.668","0.002","6.34","0.02","6.159","0.002","90","","90","0.02","90","","299.4","1","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0407","0.0391","","","0.0912","0.0922","","","","","","1.272","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100348","7.287","0.006","9.2","0.02","6.688","0.009","90","","90","","90","","448.4","1.2","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.2023","0.053","","","0.1097","0.1355","","","","","","1.03","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100349","7.221","0.004","9.05","0.02","6.59","0.005","90","","90","","90","","430.7","1","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.1754","0.1418","","","0.2351","0.2476","","","","","","1.013","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100350","7.243","0.003","9.31","0.017","6.756","0.003","90","","90","","90","","455.6","0.9","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.1316","0.1316","","","0.2949","0.2949","","","","","","1.295","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100351","11.757","0.0011","29.752","0.002","6.5547","0.0005","90","","90","","90","","2292.8","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0782","0.0641","","","0.1304","0.1381","","","","","","1.082","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100352","11.7903","0.0011","29.728","0.002","6.5519","0.0005","90","","90","","90","","2296.5","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0857","0.0705","","","0.1413","0.15","","","","","","1.047","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100353","11.847","0.0013","29.649","0.003","6.5443","0.0006","90","","90","","90","","2298.7","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1038","0.0833","","","0.1922","0.2082","","","","","","1.082","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100354","11.8971","0.0015","29.579","0.003","6.535","0.0007","90","","90","","90","","2299.7","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.109","0.0848","","","0.197","0.2179","","","","","","1.063","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100355","11.9628","0.0018","29.503","0.004","6.5269","0.0008","90","","90","","90","","2303.6","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1213","0.0976","","","0.2353","0.2562","","","","","","1.084","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100356","12.053","0.002","29.385","0.006","6.5093","0.001","90","","90","","90","","2305.4","0.7","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1466","0.1193","","","0.2922","0.3185","","","","","","1.14","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100357","12.14","0.003","29.258","0.006","6.4918","0.0011","90","","90","","90","","2305.8","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1387","0.1126","","","0.2721","0.2971","","","","","","1.138","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100358","12.364","0.003","28.956","0.006","6.4582","0.0011","90","","90","","90","","2312.1","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1107","0.088","","","0.2096","0.2295","","","","","","1.107","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100359","12.4079","0.0016","28.861","0.003","6.4428","0.0007","90","","90","","90","","2307.2","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0993","0.0815","","","0.1903","0.2054","","","","","","1.088","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100360","12.4288","0.0013","28.809","0.003","6.4326","0.0006","90","","90","","90","","2303.3","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0978","0.0779","","","0.1807","0.198","","","","","","1.055","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100361","12.4407","0.0012","28.779","0.002","6.4272","0.0006","90","","90","","90","","2301.1","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0934","0.077","","","0.1831","0.1979","","","","","","1.057","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100362","12.4509","0.0011","28.753","0.002","6.4239","0.0005","90","","90","","90","","2299.8","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","","","Acta Crystallographica, Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0911","0.0747","","","0.1819","0.1961","","","","","","1.069","","","","has coordinates,has disorder","130149","2020-10-21","18:00:00",""
"2100363","12.4537","0.001","28.749","0.002","6.424","0.0005","90","","90","","90","","2300","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","","","Acta Crystallographica, Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.097","0.0793","","","0.1856","0.2008","","","","","","1.072","","","","has coordinates,has disorder","201972","2020-10-21","18:00:00",""
"2100364","7.67637","0.00012","7.64297","0.00012","7.71137","0.00012","90","","90.042","0.002","90","","452.428","0.012","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.8 Nd5.6 O24 Ti7.2 -","8","1","BK5024","Zhang, Zhaoming; Howard, Christopher J.; Knight, Kevin S.; Lumpkin, Gregory R.","Structures of the cation-deficient perovskite Nd~0.7~Ti~0.9~Al~0.1~O~3~ from high-resolution neutron powder diffraction in combination with group-theoretical analysis","Acta Crystallographica Section B","2006","62","1","60","67","10.1107/S0108768105041066","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100365","7.71021","0.00011","7.69428","0.00011","7.74755","0.0001","90","","90","","90","","459.62","0.011","","","","","","","","","","","","4","C m m m","-C 2 2","65","","","","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.8 Nd5.6 O24 Ti7.2 -","8","0.5","BK5024","Zhang, Zhaoming; Howard, Christopher J.; Knight, Kevin S.; Lumpkin, Gregory R.","Structures of the cation-deficient perovskite Nd~0.7~Ti~0.9~Al~0.1~O~3~ from high-resolution neutron powder diffraction in combination with group-theoretical analysis","Acta Crystallographica Section B","2006","62","1","60","67","10.1107/S0108768105041066","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100366","7.3325","0.0018","8.999","0.002","12.221","0.003","78.65","0.01","74.39","0.01","74.23","0.01","740.7","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Chloroxynil","3,5-dichloro-4-hydroxybenzonitrile","","- C7 H3 Cl2 N O -","- C7 H3 Cl2 N O -","- C28 H12 Cl8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.071","0.04","","","0.084","0.095","","","","","","1.05","","","","has coordinates,has Fobs","287988","2023-12-04","14:07:34",""
"2100367","7.42","0.002","8.386","0.002","8.808","0.002","73.82","0.01","66.99","0.01","79.04","0.01","482.4","0.2","174","2","174","2","","","","","","","","5","P -1","-P 1","2","","3,5-dichloro-4-hydroxybenzonitrile / 1/2 benzene","","- C10 H6 Cl2 N O -","- C10 H6 Cl2 N O -","- C20 H12 Cl4 N2 O2 -","2","1","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.026","0.025","","","0.074","0.075","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100368","4.5522","0.0011","15.067","0.004","13.636","0.003","90","","98","0.01","90","","926.2","0.4","174","2","174","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,5-dichloro-4-hydroxybenzonitrile / 1/4 p-xylene","","- C9 H5.5 Cl2 N O -","- C9 H5.5 Cl2 N O -","- C36 H22 Cl8 N4 O4 -","4","1","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.07","0.048","","","0.075","0.079","","","","","","1.22","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100369","8.244","0.002","9.12","0.002","11.687","0.003","95.6","0.01","108.55","0.01","106.13","0.01","783.4","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Bromoxynil","3,5-dibromo-4-hydroxybenzonitrile - polymorph A","","- C7 H3 Br2 N O -","- C7 H3 Br2 N O -","- C28 H12 Br8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.046","0.035","","","0.076","0.079","","","","","","1.09","","","","has coordinates,has Fobs","287988","2023-12-04","14:07:37",""
"2100370","3.9684","0.001","12.669","0.003","16.047","0.004","79.68","0.01","83.71","0.01","83.06","0.01","784.7","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Bromoxynil","3,5-dibromo-4-hydroxybenzonitrile","","- C7 H3 Br2 N O -","- C7 H3 Br2 N O -","- C28 H12 Br8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.057","0.047","","","0.117","0.12","","","","","","1.09","","","","has coordinates","287988","2023-12-04","14:07:37",""
"2100371","8.648","0.002","9.393","0.002","12.12","0.002","97.32","0.01","109.86","0.01","105.59","0.01","865.5","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Iodoxynil","3,5-diiodo-4-hydroxybenzonitrile / polymorph A","","- C7 H3 I2 N O -","- C7 H3 I2 N O -","- C28 H12 I8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.073","0.05","","","0.093","0.099","","","","","","1.14","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100372","15.657","0.004","14.32","0.004","7.724","0.002","90","","91.9","0.01","90","","1730.8","0.8","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Iodoxynil","3,5-diiodo-4-hydroxybenzonitrile / polymorph C","","- C7 H3 I2 N O -","- C7 H3 I2 N O -","- C56 H24 I16 N8 O8 -","8","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.024","0.02","","","0.044","0.046","","","","","","1.04","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100373","32.3","","32.3","","12.4","","90","","90","","120","","11203.6","","","","293","2","","","","","","","","2","P 63/m m c","-P_6c_2c","","","","","- Al596 Cr156 -","- Al24.8333 Cr6.5 -","- Al596 Cr156 -","24","1","DR5007","Zhang, H.; He, Z.B.; Oleynikov, P.; Zou, X. D.; Hovmöller, S.; Kuo, K. H.","Structure model for the τ(μ) phase in Al‒Cr‒Si alloys deduced from the λ phase by the strong-reflections approach","Acta Crystallographica Section B","2006","62","1","16","25","10.1107/S0108768105035779","","","0.037","Electrons","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100374","8.9243","0.0018","10.72","0.002","14.295","0.003","91.41","0.03","100.75","0.03","108.85","0.03","1266.2","0.5","115","2","115","2","","","","","","","","5","P -1","-P 1","2","Kinetin ortophospate acid","","","- C10 H12 N5 O5 P -","- C10 H12 N5 O5 P -","- C40 H48 N20 O20 P4 -","4","2","GP5001","Ślósarek, G.; Kozak, M.; Gierszewski, J.; Pietraszko, A.","Structure of <i>N</i>^6^-furfurylaminopurine (kinetin) dihydrogenphosphate","Acta Crystallographica Section B","2006","62","1","102","108","10.1107/S010876810502673X","","","0.71073","MoKα","","0.058","0.0434","","","0.1072","0.119","","","","","","1.22","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100375","4.4923","0.0009","10.736","0.002","14.455","0.003","91","0.03","100.92","0.03","108.47","0.03","647","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","KINETINE ORTOPHOSPHATE ACID","","","- C10 H12 N5 O5 P -","- C10 H12 N5 O5 P -","- C20 H24 N10 O10 P2 -","2","1","GP5001","Ślósarek, G.; Kozak, M.; Gierszewski, J.; Pietraszko, A.","Structure of <i>N</i>^6^-furfurylaminopurine (kinetin) dihydrogenphosphate","Acta Crystallographica Section B","2006","62","1","102","108","10.1107/S010876810502673X","","","0.71073","MoKα","","0.0816","0.056","","","0.1222","0.1373","","","","","","1.212","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100376","7.269","0.001","7.709","0.002","8.403","0.002","67.01","0.03","68.03","0.03","72","0.03","394.61","0.19","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","2-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridinium bromide","","- C7 H7 Br N2 O -","- C7 H7 Br N2 O -","- C14 H14 Br2 N4 O2 -","2","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0239","0.0196","","","0.0487","0.0499","","","","","","1.02","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100377","7.359","0.001","12.987","0.003","8.159","0.002","90","","105.95","0.03","90","","749.7","0.3","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","3-[Methoxy-(2-nitro-phenyl)-methyl]-2-oxo-3H-imidazo[1,2-a]pyridinium bromide","","- C15 H14 Br N3 O4 -","- C15 H14 Br N3 O4 -","- C30 H28 Br2 N6 O8 -","2","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0318","0.0278","","","0.0507","0.0518","","","","","","0.964","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100378","8.851","0.002","10.014","0.002","15.895","0.003","90","","90","","90","","1408.8","0.5","295","2","295","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3-(4-Methoxy-benzyliden)-2-oxo-2,3-dihydro-1H-imidazo[1,2-a] pyridinium bromide","","- C15 H13 Br N2 O2 -","- C15 H13 Br N2 O2 -","- C60 H52 Br4 N8 O8 -","4","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0584","0.0474","","","0.1095","0.117","","","","","","0.982","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100379","7.2569","0.0017","7.4263","0.0018","9.593","0.002","90","","98.606","0.004","90","","511.2","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0302","0.0288","","","0.0752","0.0764","","","","","","1.075","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100380","7.2339","0.0005","7.3703","0.0005","9.4771","0.0007","90","","98.426","0.001","90","","499.83","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0251","0.0245","","","0.0648","0.0653","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100381","7.2359","0.0003","7.3713","0.0003","9.4768","0.0004","90","","98.403","0.002","90","","500.05","0.04","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-Formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0188","0.0142","","","","0.0146","","","","","","1.5596","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100382","6.138","0.002","8.874","0.003","11.702","0.004","90","","103.05","0.03","90","","620.9","0.4","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0632","0.0465","","","0.1243","0.1383","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100383","6.136","0.001","8.8","0.001","11.481","0.003","90","","103.4","0.02","90","","603.1","0.2","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0377","0.0329","","","0.0914","0.0953","","","","","","1.076","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100384","6.146","0.001","8.903","0.002","11.763","0.005","90","","103.09","0.03","90","","626.9","0.3","333","2","333","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0668","0.048","","","0.1452","0.1667","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100385","3.774","0.001","11.147","0.004","14.695","0.003","90","","92.6","0.02","90","","617.6","0.3","293","2","302","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0976","0.0734","","","0.1865","0.2012","","","","","","1.188","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100386","3.678","0.001","11.091","0.002","14.627","0.003","90","","92.75","0.03","90","","596","0.2","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0426","0.0378","","","0.0994","0.1043","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100387","3.831","0.001","11.093","0.002","14.835","0.003","90","","93.45","0.03","90","","629.3","0.2","375","2","375","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.107","0.0776","","","0.2549","0.2937","","","","","","1.158","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100388","3.58651","0.00008","3.58651","0.00008","5.16658","0.00015","90","","90","","90","","66.458","0.003","298","","298","","","","","","","","","3","P 42/n m c","P 4n 2n -1n","137","zirconium oxide","zirconium oxide","","- Hf0.006 O1.968 Zr0.994 -","- M O1.968 -","- M2 O3.936 -","2","","OG5013","Yashima, Masatomo; Tsunekawa, Shin","Crystal structures and the oxygen deficiency of tetragonal and monoclinic zirconium oxide nanoparticles","Acta Crystallographica, Section B","2006","62","1","161","164","10.1107/S0108768105030570","","","","monochromatizedsynchrotronX-ray1.20200","","","","","","","","","","1.3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100389","3.58651","0.00008","3.58651","0.00008","5.16658","0.00008","90","","90","","90","","66.46","","","","","","","","","","","","","2","P 42/n m c :1","P 4n 2n -1n","137","","","","?","- M2 O3.936 -","- M2 O3.936 -","","","OG5013","Yashima, Masatomo; Tsunekawa, Shin","Crystal structures and the oxygen deficiency of tetragonal and monoclinic zirconium oxide nanoparticles","Acta Crystallographica, Section B","2006","62","1","161","164","10.1107/S0108768105030570","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100390","8.5992","0.0007","10.1263","0.0007","10.0412","0.0007","90","","98.364","0.004","90","","865.07","0.11","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","","- C21 H9 D14 N S -","- C21 H23 N S -","- C42 H46 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","","0.71073","MoKα","","0.0278","0.0272","","","0.0616","0.0619","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100391","8.7075","0.0005","10.2068","0.0006","10.0908","0.0009","90","","99.909","0.003","90","","883.45","0.11","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide & (3S)-2-benzyl-d~7~-3-phenyl-d~5~-2-azaspiro[3.5]nonane-3,5-d~2~-1-thione","","- C21 H9 D14 N S -","- C21 H23 N S -","- C42 H46 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","","0.71073","MoKα","","0.0436","0.0427","","","0.1147","0.1158","","","","","","1.062","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100392","8.9117","0.0011","10.5512","0.0017","10.3463","0.0013","90","","102.589","0.008","90","","949.5","0.2","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide & (3R,5R)-2-benzyl-d~7~-3-phenyl-d~5~-2-azaspiro[3.5]nonane-3,5-d~2~-1-thione","","- C21 H9 D14 N S -","- C21 H9 D14 N S -","- C42 H18 D28 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","neutron","1.51","neutron","","0.0793","0.0792","","","0.1967","0.1967","","","","","","1.079","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100393","6.56","0.001","23.057","0.005","6.978","0.001","90","","90.08","0.03","90","","1055.4","0.3","293","2","293","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","RUB-30 as-synthesized","","","- H8.6 K2.6 Li9.4 O42.3 Si16 -","- K4.174 Li10.28 O39.84 Si16 -","- K4.174 Li10.28 O39.84 Si16 -","1","0.25","SN5028","Park, So-Hyun; Boysen, Hans; Parise, John B.","Structural disorder of a new zeolite-like lithosilicate, K~2.6~Li~5.4~[Li~4~Si~16~O~38~]·4.3H~2~O","Acta Crystallographica Section B","2006","62","1","42","51","10.1107/S0108768105038784","","","0.643","synchrotronX-ray(X3a1,NSLSatBNL)","","0.0965","0.092","","","0.2473","0.2544","","","","","","0.86","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100394","15.5404","0.0006","15.5404","0.0006","14.8191","0.0011","90","","90","","90","","3578.9","0.3","293","2","293","2","","","","","","","","6","I -4 2 m","I -4 2","121","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C96 H216 O40 P8 Re8 U2 -","2","0.125","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0447","0.0387","","","0.0955","0.0989","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100395","21.5289","0.0015","21.9148","0.0016","14.8288","0.0011","90","","90","","90","","6996.3","0.9","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0302","0.0273","","","0.0655","0.0675","","","","","","1.12","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100396","21.4344","0.0015","21.7929","0.0015","14.7782","0.001","90","","90","","90","","6903.2","0.8","165","2","165","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0276","0.0252","","","0.0621","0.065","","","","","","1.111","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100397","21.4","0.02","21.68","0.02","14.78","0.02","90","","90","0.03","90","","6857","13","100","2","100","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71069","MoKα","","0.0328","0.0321","","","0.0794","0.0798","","","","","","1.047","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100398","15.5577","0.0012","15.5577","0.0012","14.873","0.0017","90","","90","","90","","3599.9","0.6","293","2","293","2","","","","","","","","6","I -4 2 m","I -4 2","121","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H112 O20 P4 Re4 Th -","- C96 H224 O40 P8 Re8 Th2 -","2","0.125","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0547","0.0442","","","0.1099","0.1166","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100399","21.721","0.003","21.738","0.003","14.8793","0.0019","90","","90","","90","","7025.6","1.6","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0398","0.0359","","","0.0745","0.0763","","","","","","1.066","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100400","21.61","0.003","21.623","0.003","14.8324","0.0019","90","","90","","90","","6930.8","1.6","165","2","165","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.026","0.0255","","","0.0535","0.0539","","","","","","1.06","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100401","21.535","0.003","21.548","0.003","14.795","0.0019","90","","90","","90","","6865.4","1.6","100","2","100","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0268","0.0267","","","0.0593","0.0594","","","","","","1.161","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100402","15.3423","0.001","15.3423","0.001","15.3423","0.001","90","","90","","90","","3611.4","0.4","293","2","293","2","","","","","","","","6","I -4 3 m","I -4 2 3","217","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H120 O19.92 P4 Tc4 Th -","- C96 H240 O39.84 P8 Tc8 Th2 -","2","0.0416667","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0424","0.0387","","","0.0996","0.1009","","","","","","1.015","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100403","21.444","0.002","21.582","0.002","14.736","0.002","90","","90","","90","","6819.9","1.3","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0456","0.0368","","","0.0846","0.0876","","","","","","0.967","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100404","21.417","0.006","21.649","0.006","14.848","0.004","90","","90","","90","","6884","3","170","2","170","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0596","0.0502","","","0.1199","0.127","","","","","","1.077","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100405","21.358","0.013","21.651","0.013","14.79","0.009","90","","90","","90","","6839","7","130","2","130","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0639","0.0527","","","0.1221","0.13","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100406","21.386","0.004","21.732","0.004","14.82","0.002","90","","90","","90","","6888","2","100","2","100","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0736","0.0623","","","0.1496","0.1607","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100407","10.347","0.004","10.347","0.004","10.347","0.004","90","0.04","90","0.04","90","0.04","1107.8","0.7","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.92 N6.92 O3.16 Si4 -","- Ce4 Cl0.922 N6.921 O3.157 Si4 -","- Ce16 Cl3.688 N27.684 O12.628 Si16 -","4","0.333333","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0242","0.024","","","0.0627","0.0628","","","","","","1.018","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100408","10.223","0.003","10.223","0.003","10.223","0.003","90","0.04","90","0.04","90","0.04","1068.4","0.5","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce4 Cl0.927 N6.93 O3.143 Si4 -","- Ce16 Cl3.708 N27.72 O12.572 Si16 -","4","0.333333","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0303","0.0279","","","0.0687","0.0698","","","","","","1.037","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100409","10.824","0.009","10.479","0.003","8.967","0.003","90","0.04","90","0.04","90","0.04","1017.1","1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce16 Cl3.72 N27.72 O12.56 Si16 -","4","1","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0747","0.0537","","","0.1133","0.1216","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100410","26.789","0.004","7.17","0.001","14.211","0.002","90","","90","","90","","2729.6","0.7","100","1","100","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0463","0.0372","","","0.0941","0.0994","","","","","","1.062","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100411","26.789","0.004","7.173","0.001","14.246","0.002","90","","90","","90","","2737.5","0.7","125","1","125","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0556","0.0377","","","0.0921","0.1012","","","","","","1.051","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100412","26.775","0.004","7.168","0.001","14.258","0.002","90","","90","","90","","2736.4","0.7","150","1","150","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0576","0.0387","","","0.0949","0.1048","","","","","","1.038","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100413","26.828","0.004","7.181","0.001","14.306","0.002","90","","90","","90","","2756.1","0.7","175","1","175","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.058","0.0388","","","0.091","0.1002","","","","","","1.057","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100414","26.838","0.004","7.181","0.001","14.332","0.002","90","","90","","90","","2762.1","0.7","200","1","200","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0628","0.0407","","","0.1001","0.1127","","","","","","1.028","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100415","26.818","0.005","7.174","0.001","14.348","0.003","90","","90","","90","","2760.4","0.9","235","1","235","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0708","0.0405","","","0.0931","0.1092","","","","","","1.034","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100416","26.938","0.005","7.211","0.001","14.461","0.003","90","","90","","90","","2809","0.9","275","1","275","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0675","0.0419","","","0.1097","0.1248","","","","","","1.05","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100417","26.86","0.01","7.193","0.003","14.433","0.005","90","","90","","90","","2788.5","1.8","293","1","293","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0758","0.044","","","0.1091","0.1227","","","","","","1.026","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100418","7.1204","0.0001","12.5017","0.0002","12.578","0.0002","114.424","0.0011","92.562","0.0011","104.354","0.0012","973.78","0.03","200","1","200","1","","","","","","","","6","P -1","-P 1","2","","1,10-Phenanthrolin-1-ium (2-Carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)","","- C18 H18 Cl2 N2 O4 Sn -","- C18 H18 Cl2 N2 O4 Sn -","- C36 H36 Cl4 N4 O8 Sn2 -","2","1","BS5018","Somphon, Weenawan; Haller, Kenneth J.; Ng, Seik Weng; Rae, A. David","Packing and polytypism in 1,10-phenanthrolin-1-ium (2-carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)","Acta Crystallographica Section B","2006","62","2","255","261","10.1107/S0108768106002461","","","0.71073","MoKα","","0.0401","0.0288","","0.0632","","0.0594","","","0.966","","","1.001","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100419","8.1109","0.001","12.1621","0.0015","5.421","0.0007","90","","90","","90","","534.76","0.12","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0362","0.0343","","0.0884","0.0879","0.0884","","","","","","1.0268","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100420","7.4146","0.0019","12","0.003","5.3318","0.0009","90","","90","","90","","474.4","0.19","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H6 N O2 S -","- C12 H24 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0893","0.0569","","0.1227","0.1108","0.1227","","","","","","1.0193","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100421","8.0558","0.001","10.4883","0.0019","5.3471","0.0005","90","","90","","90","","451.79","0.11","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0737","0.057","","0.1174","0.1084","0.1174","","","","","","1.0688","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100422","7.9981","0.0008","10.2976","0.0015","5.284","0.0003","90","","90","","90","","435.2","0.08","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0455","0.0402","","0.098","0.095","0.098","","","","","","1.0865","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100423","8.105","0.003","5.442","0.0008","10.916","0.004","90","","94.897","0.019","90","","479.7","0.3","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N O2 S -","- C3 H6 N O2 S -","- C12 H24 N4 O8 S4 -","4","2","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.2027","0.1437","","0.3324","0.162","0.162","","","","","","1.1464","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100424","14.008","0.002","14.008","0.002","14.008","0.002","90","","90","","90","","2748.7","0.7","123","2","123","2","","","","","","","","7","P 21 3","P 2ac 2ab 3","","","","","- C21 H45 F6 N4 Ni O6 P -","- C21 H45 F6 N4 Ni O6 P -","- C84 H180 F24 N16 Ni4 O24 P4 -","4","0.333333","BS5024","Farrugia, L. J.; Frampton, C. S.; Howard, J. A. K.; Mallinson, P. R.; Peacock, R. D.; Smith, G. T.; Stewart, B.","Experimental charge-density study on the nickel(II) coordination complex [Ni(H~3~<i>L</i>)][NO~3~][PF~6~] [H~3~<i>L</i> = <i>N</i>,<i>N</i>',<i>N</i>''-tris(2-hydroxy-3-methylbutyl)-1,4,7-triazacyclononane]: a reappraisal","Acta Crystallographica Section B","2006","62","2","236","244","10.1107/S0108768106000802","","","0.71073","MoKα","","0.0327","0.0219","","","","0.0152","","","","","","1.061","","","","has coordinates","192318","2020-10-21","18:00:00",""
"2100425","18.685","0.0002","18.685","0.0002","12.2539","0.0001","90","","90","","120","","3705.03","0.06","200","","","","","","","","","","","3","P 31","P 31","144","","","","- C16 H26 O6 -","- C16 H26 O6 -","- C144 H234 O54 -","9","3","CK5012","A. David Rae; Anthony C. Willis; David T. Loong; Martin G. Banwell","(<i>Z</i>,2<i>R</i>,3<i>R</i>,4a<i>R</i>,7<i>R</i>,12a<i>S</i>)-2,3,7,8,12,12a-Hexahydro-2,3-dimethoxy-2,3,7-trimethyl-4a<i>H</i>-[1,4]dioxino[2,3-<i>c</i>]oxecin-5(11<i>H</i>)-one: a commensurate occupationally modulated structure revealing a condition for diffraction symmetry enhancement for non-parent reflections","Acta Crystallographica Section B","2006","62","2","262","267","10.1107/S0108768105041650","","","0.71073","MoKα","","0.043","0.038","","0.05","0.048","0.048","","","1.281","","","1.292","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100426","10.0576","0.0008","10.0576","0.0008","2.5862","0.0008","90","","90","","120","","226.56","0.07","","","293","","","","","","","","","4","R-3m(00\g)0s","","","","","","- Ba1.117 Ni0.117 O3 Rh0.883 -","- Ba24 Ni O6 Rh -","- Ba72 Ni3 O18 Rh3 -","3","","CK5013","Schönleber, Andreas; Zúñiga, F. Javier; Perez-Mato, J. Manuel; Darriet, Jacques; zur Loye, Hans-Conrad","Description of Ba~1+<i>x~</i>Ni~<i>x~</i>Rh~1{-~<i>x</i>}O~3~ with <i>x</i> = 0.1170(5) in superspace: modulated composite <i>versus</i> modulated-layer structure","Acta Crystallographica Section B","2006","62","2","197","204","10.1107/S0108768105039212","","","0.71069","MoKα","","0.0379","0.0379","","","0.0481","0.0481","","","","","","1.26","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100427","10.0576","0.0008","10.0576","0.0008","4.6306","0.0007","90","","90","","120","","405.65","0.08","","","293","","","","","","","","","4","X-3c1(00\g)000","","","","","","- Ba Ni0.105 O2.686 Rh0.791 -","","","6","","CK5013","Schönleber, Andreas; Zúñiga, F. Javier; Perez-Mato, J. Manuel; Darriet, Jacques; zur Loye, Hans-Conrad","Description of Ba~1+<i>x~</i>Ni~<i>x~</i>Rh~1{-~<i>x</i>}O~3~ with <i>x</i> = 0.1170(5) in superspace: modulated composite <i>versus</i> modulated-layer structure","Acta Crystallographica Section B","2006","62","2","197","204","10.1107/S0108768105039212","","","0.71069","MoKα","","0.0382","0.0382","","","0.0504","0.0504","","","","","","1.31","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100428","12.4375","0.0005","12.4375","0.0005","7.8807","0.0002","90","","90","","90","","1219.08","0.08","293","","293","","","","","","","","","6","X4bm","","","","","","- Ba0.38 K0.085 Na0.07 Nb2 O6 Sr0.56 -","","","10","","CK5014","Surmin, Audrey; Fertey, Pierre; Schaniel, Dominik; Woike, Theo","Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution","Acta Crystallographica Section B","2006","62","2","228","235","10.1107/S0108768106001510","","","0.71069","MoKα","","0.0593","0.0506","","","0.0848","0.0871","","","","","","2.61","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100429","12.4292","0.0008","12.4292","0.0008","7.8524","0.0003","90","","90","","90","","1213.08","0.12","293","","293","","","","","","","","","6","X4bm","","","","","","- Ba0.26 K0.09 Na0.08 Nb2 O6 Sr0.67 -","","","10","","CK5014","Surmin, Audrey; Fertey, Pierre; Schaniel, Dominik; Woike, Theo","Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution","Acta Crystallographica Section B","2006","62","2","228","235","10.1107/S0108768106001510","","","0.71069","MoKα","","0.0548","0.0548","","","0.0743","0.0743","","","","","","2.32","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100430","13.8572","0.0008","12.8086","0.0011","6.0801","0.0005","90","","90","","90","","1079.17","0.14","120","2","120","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","Hexachlorocyclotriphosphazene","","- Cl6 N3 P3 -","- Cl6 N3 P3 -","- Cl24 N12 P12 -","4","0.5","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.03","0.0275","","","0.0709","0.0735","","","","","","1.261","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100431","13.8045","0.0014","10.7964","0.0016","20.7719","0.0012","90","","104.132","0.007","90","","3002.1","0.6","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-tert-butylamino-1,3,3,5,5-pentachlorocyclotriphosphazatriene","","- C4 H10 Cl5 N4 P3 -","- C4 H10 Cl5 N4 P3 -","- C32 H80 Cl40 N32 P24 -","8","2","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0492","0.0339","","","0.0787","0.0862","","","","","","1.072","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100432","20.3441","0.0007","11.9481","0.0004","15.9661","0.0007","90","","90","","90","","3880.9","0.3","120","2","120","2","","","","","","","","5","P n a 21","P 2c -2n","33","","1,1-bis(tert-butylamino)-3,3,5,5-tetrachlorocyclotriphosphazene","","- C8 H20 Cl4 N5 P3 -","- C8 H20 Cl4 N5 P3 -","- C64 H160 Cl32 N40 P24 -","8","2","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0974","0.053","","","0.0926","0.1072","","","","","","1.021","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100433","12.5207","0.0002","16.1282","0.0002","13.1311","0.0002","90","","95.903","0.001","90","","2637.59","0.07","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1,1-bis(tert-butylamino)-3-tert-butylamino,3,5,5-tetrachlorocyclotriphosphazene","","- C16 H40 Cl2 N7 P3 -","- C16 H40 Cl2 N7 P3 -","- C64 H160 Cl8 N28 P12 -","4","1","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0477","0.0382","","","0.0943","0.1003","","","","","","1.038","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100434","8.1233","0.0018","9.554","0.002","7.8224","0.0017","90","","107.596","0.004","90","","578.7","0.2","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.057","0.0488","","0.1399","0.1357","0.1399","","","","","","1.0108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100435","7.6428","0.0003","9.38","0.0004","7.6505","0.0005","90","","103.882","0.004","90","","532.44","0.05","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0932","0.0764","","0.1981","0.1839","0.1981","","","","","","1.0501","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100436","7.4304","0.0004","9.2896","0.0007","7.5943","0.0009","90","","102.465","0.007","90","","511.84","0.08","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0907","0.0745","","0.1891","0.1748","0.1891","","","","","","1.0349","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100437","7.31","0.0015","9.232","0.002","7.55","0.003","90","","101.51","0.03","90","","499.3","0.3","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0837","0.0677","","0.1628","0.1503","0.1628","","","","","","1.0429","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100438","7.2437","0.0008","9.2083","0.0013","7.5328","0.0017","90","","101.214","0.014","90","","492.86","0.14","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0919","0.0719","","0.1874","0.1692","0.1874","","","","","","1.0294","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100439","33.311","0.007","9.834","0.002","18.296","0.004","90","","92.35","0.03","90","","5988","2","120","1","120","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 Co1.5 N2.5 O9.5 -","- C27.5 H36.5 Co1.5 N2.5 O9.5 -","- C220 H292 Co12 N20 O76 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71","synchrotron","","0.0829","0.06","","","0.1385","0.1514","","","","","","1.097","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100440","33.2613","0.0005","9.7844","0.0001","18.2156","0.0003","90","","92.613","0.001","90","","5921.96","0.15","303","2","30","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.0543","0.0404","","","0.0829","0.0858","","","","","","0.96","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100441","33.3307","0.0005","9.8105","0.0001","18.1988","0.0003","90","","92.552","0.001","90","","5944.94","0.15","100","1","100","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.1243","0.0605","","","0.1016","0.1173","","","","","","1.026","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100442","33.4193","0.0004","9.8455","0.0001","18.1908","0.0002","90","","92.495","0.001","90","","5979.64","0.11","200","1","200","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.1242","0.0536","","","0.099","0.1173","","","","","","0.993","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100443","33.5639","0.0005","9.8791","0.0002","18.1814","0.0003","90","","92.35","0.001","90","","6023.54","0.18","300","1","300","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.0805","0.04","","","0.0886","0.1027","","","","","","1","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100444","7.3876","0.0004","7.3876","0.0004","11.8882","0.0007","90","","90","","120","","561.89","0.05","300","","300","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag13.034 As1.179 Cu2.966 S11 Sb0.821 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica, Section B: Structural Science","2006","62","2","212","219","10.1107/s010876810600108x","","","0.71069","MoKα","","0.0638","0.0464","","","0.118","0.1268","","","","","","1.89","","","","has coordinates","208238","2020-10-21","18:00:00",""
"2100445","7.3721","0.0006","7.3721","0.0006","11.8104","0.0012","90","","90","","120","","555.88","0.09","120","","120","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag13.034 As1.179 Cu2.966 S11 Sb0.821 -","- Ag13.0404 As1.1792 Cu2.9656 S11.0002 Sb0.8208 -","- Ag13.0404 As1.1792 Cu2.9656 S11.0002 Sb0.8208 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","0.71069","MoKα","","0.0546","0.045","","","0.1269","0.1332","","","","","","2.19","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100446","7.389","0.001","7.389","0.001","11.816","0.002","90","","90","","120","","558.69","0.14","15","","15","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag12.21 As1.194 Cu3.79 S11 Sb0.806 -","- Ag12.2262 As1.192 Cu3.772 S11.0002 Sb0.808 -","- Ag12.2262 As1.192 Cu3.772 S11.0002 Sb0.808 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","0.71069","MoKα","","0.0554","0.0444","","","0.1187","0.1259","","","","","","1.84","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100447","3.8016","0.0005","10.6369","0.0015","9.4866","0.0013","92.072","0.002","98.966","0.002","96.52","0.002","375.91","0.09","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","Tetrachlorobenzene - alpha polymorph","","- C6 H2 Cl4 -","- C6 H2 Cl4 -","- C12 H4 Cl8 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","","0.71073","MoKα","","0.0375","0.0348","","","0.0967","0.099","","","","","","1.027","","","","has coordinates","211332","2020-10-21","18:00:00",""
"2100448","3.76062","0.00004","10.58794","0.00005","9.44562","0.00003","92.4066","0.0004","98.6978","0.0006","97.5893","0.0006","367.779","0.005","2","1","2","1","","","","","","","","3","P -1","-P 1","2","1,2,4,5-tetrachlorobenzene - alpha polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.317","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100449","3.799","0.0001","10.6258","0.0001","9.47938","0.00007","91.978","0.0009","99.058","0.002","96.234","0.002","375.132","0.011","150","2","150","2","","","","","","","","3","P -1","-P 1","2","1,2,4,5-tetrachlorobenzene - alpha polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.324","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100450","3.78988","0.00004","10.50328","0.00005","9.56244","0.00003","90","","99.7184","0.0006","90","","375.182","0.005","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.324","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100451","3.81117","0.00004","10.53867","0.00004","9.57198","0.00003","90","","99.7088","0.0005","90","","378.949","0.004","200","2","200","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.261","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100452","3.85595","0.00005","10.61473","0.00006","9.59283","0.00004","90","","99.6884","0.0007","90","","387.033","0.006","295","2","295","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100453","4.66516","0.00004","4.66516","","12.23763","0.00021","90","","90","","90","","266.336","0.005","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","","","- Ce1.86 In8 Rh -","- Ce1.858 In8 Rh -","- Ce1.858 In8 Rh -","1","0.0625","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100454","3.590966","0.000029","3.590966","","3.590966","","90","","90","","90","","46.3056","0.0004","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Rh -","- Rh -","- Rh4 -","4","0.0208333","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100455","4.69074","0.00029","4.69074","","4.69074","","90","","90","","90","","103.211","0.006","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Ce In3 -","- Ce In3 -","- Ce In3 -","1","0.0208333","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100456","3.25094","0.00017","3.25094","","4.9474","0.0005","90","","90","","90","","52.287","0.006","","","","","","","","","","","","1","I 4/m m m","-I 4 2","139","","","","- In -","- In -","- In2 -","2","0.0625","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100457","8.9007","0.001","5.8099","0.0007","10.2451","0.0013","90","","101.69","0.009","90","","518.81","0.11","180","","180","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Dimethyl sulfate","","- C2 H6 O4 S -","- C2 H6 O4 S -","- C8 H24 O16 S4 -","4","0.5","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","","0.71073","MoKα","","0.0685","0.0435","","0.1194","0.1115","0.1194","","","","","","0.9572","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100458","12.0568","0.0007","15.9176","0.001","5.8001","0.0004","90","","90","","90","","1113.13","0.12","220","","220","","","","","","","","","4","F d d 2","F 2 -2d","43","","dimethylsulfate","","- C2 H6 O4 S -","- C2 H6 O4 S -","- C16 H48 O32 S8 -","8","0.5","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","","0.71073","MoKα","","0.0407","0.0336","","0.0864","0.0842","0.0864","","","","","","0.9311","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100459","8.68731","0.00007","5.82756","0.00004","9.94376","0.00006","90","","100.44","0.0008","90","","495.076","0.005","5","","5","","","","","","","","","4","I2/a","-I 2ya","15","dimethyl sulphate","dimethyl sulfate","","- C2 D6 O4 S -","- C2 D6 O4 S -","- C8 D24 O16 S4 -","4","","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","neutron","","time-of-flightneutron","","","","","","","","","","1.64","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100460","5.9642","0.0001","10.4125","0.0002","11.7403","0.0004","108.175","0.001","104.56","0.001","104.087","0.002","628.08","0.03","150","","293","2","","","","","","","","4","P 1","P 1","1","","(1R, 2S)-(-)-ephedrine acetate","","- C24 H38 N2 O6 -","- C24 H38 N2 O6 -","- C24 H38 N2 O6 -","1","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","mokα","","0.0736","0.0427","","","0.0902","0.102","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100461","5.829","0.0001","13.544","0.0004","21.7","0.0007","90","","90","","90","","1713.17","0.08","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine adipate","","- C16 H25 N O5 -","- C16 H25 N O5 -","- C64 H100 N4 O20 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0577","0.0405","","","0.0861","0.0943","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100462","5.7214","0.0003","20.8336","0.0011","6.9188","0.0005","90","","98.409","0.002","90","","815.84","0.08","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine besylate","","- C16 H21 N O4 S -","- C16 H21 N O4 S -","- C32 H42 N2 O8 S2 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1125","0.0554","","","0.0956","0.1127","","","","","","1.012","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100463","5.7108","0.0001","34.0651","0.0007","6.659","0.0002","90","","90.09","","90","","1295.43","0.05","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine edisylate","","- C22 H36 N2 O8 S2 -","- C22 H36 N2 O8 S2 -","- C44 H72 N4 O16 S4 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1205","0.054","","","0.0965","0.1251","","","","","","0.984","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100464","5.6851","0.0004","7.7047","0.0005","22.4819","0.0017","90","","90","","90","","984.75","0.12","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine","","- C10 H15 N O -","- C10 H15 N O -","- C40 H60 N4 O4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1854","0.056","","","0.0878","0.1151","","","","","","0.963","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100465","5.4877","0.0007","11.9057","0.0017","22.639","0.004","90","","90","","90","","1479.1","0.4","150","","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine esylate","","- C12 H21 N O4 S -","- C12 H21 N O4 S -","- C48 H84 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.169","0.1023","","","0.2296","0.2643","","","","","","1.078","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100466","9.5946","0.0004","6.0474","0.0003","10.8255","0.0005","90","","101.607","0.002","90","","615.28","0.05","150","","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine glycolate","","- C12 H19 N O4 -","- C12 H19 N O4 -","- C24 H38 N2 O8 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.067","0.0449","","","0.0873","0.0976","","","","","","1.081","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100467","7.2557","0.0003","6.1228","0.0003","12.5486","0.0006","90","","102.223","0.002","90","","544.84","0.04","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine hydrochloride","","- C10 H16 Cl N O -","- C10 H16 Cl N O -","- C20 H32 Cl2 N2 O2 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0884","0.0657","","","0.1458","0.1558","","","","","","1.187","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100468","7.3639","0.0004","11.2551","0.0006","24.1442","0.0016","90","","90","","90","","2001.1","0.2","150","","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","","(1R, 2S)-(-)-ephedrine hemihydrate","","- C10 H16 N O1.5 -","- C10 H16 N O1.5 -","- C80 H128 N8 O12 -","8","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0618","0.042","","","0.0911","0.0999","","","","","","1.077","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100469","6.1312","0.0006","9.1719","0.001","13.7393","0.0017","90","","100.909","0.004","90","","758.66","0.15","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine L-(-)-malate","","- C14 H21 N O6 -","- C14 H21 N O6 -","- C28 H42 N2 O12 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1025","0.0598","","","0.1445","0.1851","","","","","","1.127","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100470","5.637","0.0002","13.495","0.0005","20.525","0.0005","90","","90","","90","","1561.36","0.09","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine maleate monohydrate","","- C14 H21 N O6 -","- C14 H21 N O6 -","- C56 H84 N4 O24 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0462","0.0361","","","0.0859","0.0915","","","","","","1.052","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100471","15.119","0.0014","5.784","0.0007","13.8788","0.0015","90","","105.765","0.007","90","","1168","0.2","150","","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine malonate","","- C11.5 H17 N O3 -","- C11.5 H17 N O3 -","- C46 H68 N4 O12 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1051","0.0563","","","0.1112","0.129","","","","","","1.063","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100472","14.287","0.002","6.1075","0.0007","14.993","0.002","90","","93.211","0.006","90","","1306.2","0.3","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine mesylate","","- C11 H19 N O4 S -","- C11 H19 N O4 S -","- C44 H76 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0776","0.0478","","","0.1019","0.1193","","","","","","1.101","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100473","5.5309","0.0004","6.8501","0.0006","15.6906","0.0013","90","","97.243","0.006","90","","589.73","0.08","150","","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine nitrate","","- C10 H16 N2 O4 -","- C10 H16 N2 O4 -","- C20 H32 N4 O8 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0671","0.0437","","","0.092","0.1025","","","","","","1.067","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100474","14.6992","0.001","5.6433","0.0004","15.2432","0.0014","90","","97.333","0.003","90","","1254.11","0.17","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine dihydrogen phosphate","","- C10 H18 N O5 P -","- C10 H18 N O5 P -","- C40 H72 N4 O20 P4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0689","0.051","","","0.1068","0.1194","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100475","30.9967","0.0017","6.9861","0.0004","5.617","0.0003","90","","93.354","0.003","90","","1214.26","0.12","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine bisulfate","","- C10 H17 N O5 S -","- C10 H17 N O5 S -","- C40 H68 N4 O20 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1501","0.0735","","","0.1049","0.1253","","","","","","1.116","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100476","6.622","0.0002","7.462","0.0003","33.216","0.0015","90","","90","","90","","1641.31","0.11","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine L-(+)-tartrate monohydrate","","- C14 H23 N O8 -","- C14 H23 N O8 -","- C56 H92 N4 O32 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0676","0.0399","","","0.0765","0.0874","","","","","","1.032","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100477","5.9373","0.0002","7.0594","0.0002","18.3791","0.0008","80.254","0.001","88.527","0.002","66.247","0.002","694.14","0.04","150","","293","2","","","","","","","","4","P 1","P 1","1","","(1R, 2S)-(-)-ephedrine L-(+)-tartrate trihydrate","","- C24 H42 N2 O11 -","- C24 H42 N2 O11 -","- C24 H42 N2 O11 -","1","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1072","0.0979","","","0.2835","0.2946","","","","","","1.311","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100478","5.7491","0.0002","7.1665","0.0002","42.0343","0.0009","90","","90","","90","","1731.85","0.09","150","","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine P-tosylate","","- C17 H23 N O4 S -","- C17 H23 N O4 S -","- C68 H92 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.06","0.0431","","","0.0914","0.0993","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100479","5.54","0.001","41.653","0.006","12.025","0.002","90","","90.33","0.01","90","","2774.8","0.8","295","1","295","1","","","","","","","","3","P 1 21 1","P 2yb","4","","S,S-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","4","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.084","0.056","","","0.13","0.144","","","","","","1.09","","","","has coordinates","210925","2020-10-21","18:00:00",""
"2100480","5.4816","0.0006","41.262","0.006","11.954","0.002","90","","90.39","0.01","90","","2703.7","0.7","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","S,S-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","4","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.062","0.042","","","0.082","0.089","","","","","","1.03","","","","has coordinates","210925","2020-10-21","18:00:00",""
"2100481","23.153","0.005","11.852","0.003","10.926","0.002","90","","104.64","0.02","90","","2900.9","1.1","295","1","295","1","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","rac-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","1","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.091","0.068","","","0.189","0.208","","","","","","1.13","","","","has coordinates,has disorder","210925","2020-10-21","18:00:00",""
"2100482","23.161","0.005","11.584","0.003","10.973","0.002","90","","106.1","0.02","90","","2828.6","1.1","173","1","173","1","","","","","","","Synthesized in the laboratory of D. S. Matteson","3","C 1 2/c 1","-C 2yc","15","","rac-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","1","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.064","0.047","","","0.109","0.118","","","","","","1.06","","","","has coordinates,has disorder","210925","2020-10-21","18:00:00",""
"2100483","6.0867","0.0001","6.0867","0.0001","8.4958","0.0004","90","","90","","90","","314.752","0.017","15","1","","","","","","","","","","3","I -4","I -4","82","","","","- C5 H12 O4 -","- C5 H12 O4 -","- C10 H24 O8 -","2","0.25","LB5001","Elizabeth A.Zhurova; Vladimir G. Tsirelson; Vladimir V. Zhurov; Adam I. Stash; A. Alan Pinkerton","Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study","Acta Crystallographica Section B","2006","62","3","513","520","10.1107/S0108768106008329","","","0.71073","MoKα","","","0.0118","","","","0.0116","","","","","","1.508","","","","has coordinates,has Fobs","192320","2020-10-21","18:00:00",""
"2100484","15.0954","0.0012","15.0954","0.0012","11.8825","0.0008","90","","90","","120","","2344.9","0.3","120","","293","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ag14.52 Cu1.48 S11 Sb2 -","- Ag14.52 Cu1.48 S11 Sb2 -","- Ag58.08 Cu5.92 S43.9999 Sb8 -","4","0.666667","LC5045","M. Evain; L. Bindi; S. Menchetti","Structural complexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)~16~(Sb,As)~2~S~11~","Acta Crystallographica Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","0.71069","MoKα","","0.045","0.0359","","","0.0448","0.0458","","","","","","1.41","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100485","26.188","0.003","15.1199","0.0018","23.784","0.003","90","","90","","90","","9418","2","100","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ag14.814 Cu1.186 S11 Sb2 -","- Ag14.8145 Cu1.1855 S11 Sb2 -","- Ag237.032 Cu18.968 S176 Sb32 -","16","2","LC5045","M. Evain; L. Bindi; S. Menchetti","Structural complexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)~16~(Sb,As)~2~S~11~","Acta Crystallographica Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","0.71069","MoKα","","0.0649","0.05","","","0.0562","0.0574","","","","","","1.48","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100486","7.2527","0.0009","24.951","0.003","9.8959","0.001","90","","106.645","0.008","90","","1715.7","0.4","173","","173","","","","","","","","","3","P21/c(\a0\g)00","","","","","","- C22 H20 O3 -","- C22 H20 O3 -","- C88 H80 O12 -","4","","OG5016","Cyril A. Fuhre; Kurt Schenk; Robert Häner; Gervais Chapuis; Nicolas Guiblin; Helen Stoeckli-Evans","The incommensurately modulated structure of a tricyclic natural-product-like compound of empirical formula C~22~H~20~O~3~","Acta Crystallographica Section B","2006","62","3","506","512","10.1107/S010876810600930X","","","0.71069","MoKα","","0.1411","0.0386","","","0.0706","0.0865","","","","","","0.79","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100487","8.4637","0.0013","6.0176","0.001","10.1812","0.0016","90","","105.747","0.003","90","","499.08","0.14","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-dichlorodi(dimethylsulphide)platinum(II)","","- C4 H12 Cl2 Pt S2 -","- C4 H12 Cl2 Pt S2 -","- C8 H24 Cl4 Pt2 S4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.71073","MoKα","","0.0776","0.0455","","","0.0989","0.1094","","","","","","0.963","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100488","10.2175","0.0008","6.0353","0.0006","8.486","0.0007","90","","105.716","0.006","90","","503.73","0.08","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.23","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100489","8.407","0.0006","6.0038","0.0005","10.1607","0.0009","90","","105.829","0.007","90","","493.4","0.07","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.16","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100490","8.3155","0.0009","5.9607","0.0008","10.1123","0.0013","90","","106.021","0.011","90","","481.76","0.11","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.63","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100491","8.1889","0.0008","5.905","0.0006","10.01","0.0011","90","","106.349","0.008","90","","464.47","0.09","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","","","","","","","","","","","3.77","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100492","7.9633","0.0013","5.7915","0.0008","9.8203","0.0012","90","","106.933","0.01","90","","433.27","0.11","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.74","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100493","7.8667","0.0012","5.7418","0.0007","9.7349","0.0011","90","","107.299","0.009","90","","419.83","0.1","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.47","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100494","7.8065","0.0007","5.7061","0.0004","9.6871","0.0007","90","","107.409","0.006","90","","411.74","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.1","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100495","7.7447","0.0007","5.6735","0.0005","9.6219","0.0007","90","","107.559","0.007","90","","403.08","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.19","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100496","7.6626","0.0007","5.6223","0.0004","9.5448","0.0007","90","","107.815","0.007","90","","391.49","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.08","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100497","7.6343","0.0008","5.6073","0.0004","9.5122","0.0007","90","","107.911","0.007","90","","387.46","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.02","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100498","7.5999","0.0007","5.5911","0.0004","9.4814","0.0007","90","","107.995","0.007","90","","383.17","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.69","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100499","7.5511","0.0007","5.5626","0.0004","9.4311","0.0007","90","","108.221","0.008","90","","376.28","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.23","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100500","7.5316","0.0007","5.553","0.0004","9.4148","0.0008","90","","108.253","0.008","90","","373.94","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.04","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100501","7.5335","0.0008","5.5545","0.0004","9.4126","0.0009","90","","108.256","0.009","90","","374.04","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.39","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100502","4.001","0.004","25.09","0.03","12.94","0.011","90","","93.65","0.08","90","","1296","2","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H16 N2 O2 -","- C15 H16 N2 O2 -","- C60 H64 N8 O8 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.2658","0.076","","","0.1508","0.214","","","","","","1.004","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100503","7.683","0.005","12.188","0.006","12.562","0.006","114.88","0.04","99.61","0.05","96.03","0.05","1031.8","1.1","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H21 N3 O6 -","- C22 H21 N3 O6 -","- C44 H42 N6 O12 -","2","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.0837","0.0493","","","0.1268","0.1534","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100504","11.046","0.002","4.8739","0.0008","18.027","0.003","90","","106.728","0.005","90","","929.5","0.3","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 N2 O2 -","- C9 H12 N2 O2 -","- C36 H48 N8 O8 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.057","0.0507","","","0.1419","0.1472","","","","","","1.022","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100505","7.113","0.002","11.797","0.003","18.314","0.005","90","","94.644","0.007","90","","1531.7","0.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H17 N3 O6 -","- C16 H17 N3 O6 -","- C64 H68 N12 O24 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.0395","0.0364","","","0.0951","0.0975","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100506","5.60549","0.00003","5.605486","","31.1417","0.0002","90","","90","","120","","847.42","0.01","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 Ca F6 O6 S2 -","- C2 Ca F5.99994 O5.99994 S2 -","- C6 Ca3 F17.9998 O17.9998 S6 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.69953","synchrotron","","","","","","","","","","2.29","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100507","4.98965","0.00019","10.7668","0.0004","4.82189","0.00017","103.523","0.003","118.085","0.003","79.459","0.003","221.402","0.014","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C2 Cu F6 O6 S2 -","- C2 Cu F6 O6 S2 -","- C2 Cu F6 O6 S2 -","1","0.5","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.24804","synchrotron","","","","","","","","","","1.29","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100508","4.97873","0.00006","4.97873","","31.3165","0.0007","90","","90","","120","","672.27","0.06","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 F6 O6 S2 Zn -","- C2 F5.99994 O5.99994 S2 Zn -","- C6 F17.9998 O17.9998 S6 Zn3 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.24804","synchrotron","","","","","","","","","","1.06","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100509","5.0494","0.0005","5.0494","","31.033","0.002","90","","90","","120","","685.23","0.09","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 F6 Mg O6 S2 -","- C2 F5.99994 Mg O5.99994 S2 -","- C6 F17.9998 Mg3 O17.9998 S6 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","","","","","","","","","","","","","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100510","21.7505","0.001","4.90797","0.00011","9.6949","0.0003","90","","100.379","0.003","90","","1018.01","0.06","","","","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C2 Ba F6 O6 S2 -","- C2 Ba F6 O6 S2 -","- C8 Ba4 F24 O24 S8 -","4","0.5","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","","","","","","","","","","","","","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100511","20.416","0.006","6.4987","0.0015","4.9294","0.0019","90","","90.26","0.03","90","","654","0.4","298","","298","","","","","","","","","3","C2/c(0\b0)s0","","","sodium trisilicate","","","- Na2 O7 Si3 -","- Na2 O8 Si4 -","- Na8 O32 Si16 -","4","","SN5035","Krüger, Hannes; Kahlenberg, Volker; Friese, Karen","Na~2~Si~3~O~7~: an incommensurate structure with crenel-type modulation functions, refined from a twinned crystal","Acta Crystallographica Section B","2006","62","3","440","446","10.1107/S010876810600663X","","","0.71073","MoKα","","0.1124","0.073","","","0.061","0.0651","","","","","","2.3","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100512","8.44114","0.00011","8.44114","0.00011","8.44114","0.00011","90","","90","","90","","601.455","0.014","298","","298","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ba2 Nb O6 Y -","- Ba2 Nb O6 Y -","- Ba8 Nb4 O24 Y4 -","4","0.0208333","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.01","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100513","5.37706","0.00009","5.41557","0.00009","7.6255","0.00013","90","","89.97","0.004","90","","222.053","0.006","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Al Ca2 Nb O6 -","- Al Ca2 Nb O6 -","- Al2 Ca4 Nb2 O12 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100514","5.42609","0.00008","5.49922","0.00007","7.71863","0.00011","90","","90.017","0.006","90","","230.318","0.006","","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Ca2 Cr O6 Ta -","- Ca2 Cr O6 Ta -","- Ca4 Cr2 O12 Ta2 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.8857","neutron","","","","","","","","","","1.29","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100515","5.57516","0.00018","5.57516","","7.8808","0.0005","90","","90","","90","","244.954","0.017","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Cr O6 Sr2 Ta -","- Cr1.01 O6 Sr2 Ta1.01 -","- Cr2.02 O12 Sr4 Ta2.02 -","2","0.125","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.8857","neutron","","","","","","","","","","1.61","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100516","5.57539","0.00011","5.57539","","7.8949","0.0002","90","","90","","90","","245.413","0.008","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Ga O6 Sr2 Ta -","- Ga O6 Sr2 Ta -","- Ga2 O12 Sr4 Ta2 -","2","0.125","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.18","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100517","5.7045","0.0002","5.6973","0.0002","8.0505","0.0002","90","","90.021","0.008","90","","261.643","0.015","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb O6 Sc Sr2 -","- Nb O6 Sc Sr2 -","- Nb2 O12 Sc2 Sr4 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.3","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100518","6.27983","0.00003","7.83799","0.00004","5.46295","0.00003","90","","114.893","0.0004","90","","243.913","0.002","295","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C4 H7 N O2 -","- C4 H7 N O2 -","- C8 H14 N2 O4 -","2","1","AV5050","Asiloé J. Mora; Michella Brunelli; Andrew N. Fitch; Jonathan Wright; Maria E. Báez; Francisco López-Carrasquero","Structures of (<i>S</i>)-({-})-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data","Acta Crystallographica Section B","2006","62","4","606","611","10.1107/S0108768106013887","","","0.540211","synchrotron","","","","","","","","","","1.93","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100519","8.94684","0.00002","7.66956","0.00002","7.27555","0.00002","90","","90","","90","","499.236","0.002","295","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(S)-4-(-)-oxo-2-azetidinonecarboxilyc acid","","- C4 H5 N O3 -","- C4 H5 N O3 -","- C16 H20 N4 O12 -","4","1","AV5050","Asiloé J. Mora; Michella Brunelli; Andrew N. Fitch; Jonathan Wright; Maria E. Báez; Francisco López-Carrasquero","Structures of (<i>S</i>)-({-})-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data","Acta Crystallographica Section B","2006","62","4","606","611","10.1107/S0108768106013887","","","0.84933","synchrotron","","","","","","","","","","2.81","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100520","7.9411","0.0002","7.9411","0.0002","19.6002","0.0005","90","","90","","90","","1236.01","0.05","250","","250","","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C48 D56 N8 O8 -","8","0.25","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthneutron","","","","","","","","","","1.67","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100521","12.1382","0.0003","10.2367","0.0002","19.5676","0.0003","90","","90","","90","","2431.37","0.09","100","","100","","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C96 D112 N16 O16 -","16","0.5","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthNeutron","","","","","","","","","","1.93","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100522","15.41038","0.00019","15.41038","0.00019","19.68","0.0003","90","","90","","90","","4673.6","0.11","10","","10","","","","","","","","","4","P 41","P 4w","76","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C192 D224 N32 O32 -","32","8","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthNeutronDiffraction","","","","","","","","","","2.35","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100523","7.2934","0.0002","7.8145","0.0002","10.2181","0.0003","87.055","0.001","70.569","0.001","72.898","0.001","524.22","0.03","110","0.1","","","","","","","","","","5","P -1","-P 1","2","","","","- C9 H14 N2 O2 S -","- C9 H14 N2 O2 S -","- C18 H28 N4 O4 S2 -","2","1","AV5058","V. Tsirelson; A. Stash; V. Potemkin; A. Rykounov; A. Shutalev; E. Zhurova; V. Zhurov; A. A. Pinkerton; G. Gurskaya; V. Zavodnik","Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities","Acta Crystallographica Section B","2006","62","4","676","688","10.1107/S0108768106016326","","","0.71073","MoKα","","","0.0194","","","","0.0221","","","","","","1.2","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100524","22.0427","0.0006","3.9311","0.0001","14.234","0.0004","90","","114.885","0.001","90","","1118.89","0.05","123","1","123","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","HOAt Form I","1-hydroxy-7-azabenzotriazole","","- C5 H4 N4 O -","- C5 H4 N4 O -","- C40 H32 N32 O8 -","8","1","BK5029","Harriott Nowell; Christopher S. Frampton; Julie Waite; Sarah L. Price","Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole","Acta Crystallographica Section B","2006","62","4","642","650","10.1107/S0108768106012584","","","0.71073","MoKα","","0.0326","0.0296","","","0.0878","0.0903","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100525","3.7487","0.0001","20.8881","0.0005","7.0982","0.0002","90","","96.257","0.001","90","","552.5","0.03","123","1","123","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","HOAt Form II","1-hydroxy-t-axabenzotrazole","","- C5 H4 N4 O -","- C5 H4 N4 O -","- C20 H16 N16 O4 -","4","1","BK5029","Harriott Nowell; Christopher S. Frampton; Julie Waite; Sarah L. Price","Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole","Acta Crystallographica Section B","2006","62","4","642","650","10.1107/S0108768106012584","","","0.71073","MoKα","","0.0347","0.0327","","","0.0896","0.0913","","","","","","1.002","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100526","9.1379","0.0004","6.1776","0.0003","11.7682","0.0004","90","","93.853","0.003","90","","662.82","0.05","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0513","0.039","","","0.1143","0.1237","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100527","7.7809","0.0002","14.7825","0.0006","6.2196","0.0002","90","","113.106","0.002","90","","658","0.04","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0753","0.0599","","","0.1502","0.1599","","","","","","1.017","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100528","7.8036","0.0002","7.0914","0.0003","12.3424","0.0004","90","","101.742","0.002","90","","668.72","0.04","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(E,E)-1-(2-nitrophenyl)-4-(3-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","1","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0445","0.04","","","0.1046","0.1069","","","","","","1.25","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100529","7.0128","0.0004","7.6318","0.0005","12.8037","0.0005","90","","105.825","0.003","90","","659.29","0.06","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0688","0.0444","","","0.1077","0.122","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100530","30.865","0.003","4.766","0.0005","21.736","0.002","90","","123.926","0.002","90","","2653.1","0.5","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(E,E)-1-(3-nitrophenyl)-4-(4-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C112 H80 N32 O32 -","8","1","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.6778","synchrotron","","0.082","0.0565","","","0.1553","0.1701","","","","","","1.09","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100531","3.7318","0.0002","7.2442","0.0003","23.9367","0.001","90","","94.053","0.002","90","","645.48","0.05","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(4-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0518","0.0414","","","0.1044","0.1101","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100532","13.2296","0.0006","21.0744","0.001","7.6898","0.0016","90","","90","","90","","2144","0.5","120","2","120","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","N-phenyl-2-chloronicotinamide","","- C12 H9 Cl N2 O -","- C12 H9 Cl N2 O -","- C96 H72 Cl8 N16 O8 -","8","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0967","0.0594","","","0.1157","0.1285","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100533","9.6824","0.0006","11.3082","0.0007","11.5139","0.0007","77.453","0.002","73.445","0.002","87.978","0.002","1179.07","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-Methylphenyl)-2-chloronicotinamide","","- C13 H11 Cl N2 O -","- C13 H11 Cl N2 O -","- C52 H44 Cl4 N8 O4 -","4","2","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.6751","synchrotron","","0.0616","0.0443","","","0.1138","0.1243","","","","","","1.023","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100534","6.8033","0.0004","8.1303","0.0003","11.5356","0.0006","84.032","0.003","84.297","0.002","69.569","0.003","593.32","0.05","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","N-(4-Fluorophenyl)-2-chloronicotinamide monohydrate","","- C12 H10 Cl F N2 O2 -","- C12 H10 Cl F N2 O2 -","- C24 H20 Cl2 F2 N4 O4 -","2","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0751","0.0436","","","0.1001","0.113","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100535","5.0855","0.0008","28.982","0.008","15.607","0.004","90","","90.37","0.02","90","","2300.2","0.9","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","N-(4-Chlorophenyl-2-chloronicotinamide","","- C12 H8 Cl2 N2 O -","- C12 H8 Cl2 N2 O -","- C96 H64 Cl16 N16 O8 -","8","4","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.1124","0.0686","","","0.1482","0.1691","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100536","4.881","0.0002","13.3448","0.0002","18.3974","0.0003","90","","90","","90","","1198.33","0.06","120","2","120","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","N-(4-bromophenyl)-2-chloronicotinamide","","- C12 H8 Br Cl N2 O -","- C12 H8 Br Cl N2 O -","- C48 H32 Br4 Cl4 N8 O4 -","4","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0255","0.0233","","","0.0585","0.0595","","","","","","1.071","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100537","10.6597","0.0002","25.9833","0.0003","9.2044","0.0006","90","","90","","90","","2549.38","0.18","120","2","120","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","N-(4-Iodophenyl)-2-chloronicotinamide","","- C12 H8 Cl I N2 O -","- C12 H8 Cl I N2 O -","- C96 H64 Cl8 I8 N16 O8 -","8","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0354","0.0227","","","0.0519","0.0561","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100538","4.8536","0.0002","11.8437","0.0004","21.0612","0.0007","90","","90","","90","","1210.69","0.08","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(4-Methoxyphenyl)-2-chloronicotinamide","","- C13 H11 Cl N2 O2 -","- C13 H11 Cl N2 O2 -","- C52 H44 Cl4 N8 O8 -","4","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0605","0.0421","","","0.0947","0.104","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100539","7.2885","0.0003","7.7607","0.0003","20.8849","0.0009","96.456","0.002","92.913","0.002","91.81","0.002","1171.49","0.08","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-Cyanophenyl)-2-chloronicotinamide","","- C13 H8 Cl N3 O -","- C13 H8 Cl N3 O -","- C52 H32 Cl4 N12 O4 -","4","2","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0961","0.0593","","","0.1533","0.1707","","","","","","1.065","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100540","23.518","0.001","23.518","0.001","5.0263","0.0003","90","","90","","90","","2780","0.2","190","2","190","2","","","","","","","","5","P -4","P -4","81","","","","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca36 Co16.2 O126 Si36 Zn1.8 -","18","4.5","CK5015","Jia, Zihong. H.; Schaper, Andreas K.; Massa, Werner; Rager, Helmut","Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ ‒ Ca~2~ZnSi~2~O~7~ Solid Solution Crystals","Acta Crystallographica, Section B","2006","62","4","547","555","10.1107/S0108768106016612","","","0.71073","MoKα","","0.1011","0.0758","","","0.1751","0.1948","","","","","","1.113","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100541","23.518","0.001","23.518","0.001","5.0263","0.0003","90","","90","","90","","2780","0.2","190","1","190","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","","","","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca36 Co16.2 O126 Si36 Zn1.8 -","18","4.5","CK5015","Jia, Zihong. H.; Schaper, Andreas K.; Massa, Werner; Rager, Helmut","Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ ‒ Ca~2~ZnSi~2~O~7~ Solid Solution Crystals","Acta Crystallographica, Section B","2006","62","4","547","555","10.1107/S0108768106016612","","","0.71073","MoKα","","0.0717","0.0526","","","0.1053","0.1137","","","","","","1.098","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100542","6.9825","0.0001","15.7877","0.0003","17.878","0.0004","100.232","0.0009","95.906","0.001","100.567","0.001","1887.81","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","N-(8-methyl-2-(2-furyl)-8H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c) pyrimidin-5-yl)N-(2-chloro phenyl)-urea hemihydrate","","- C18 H14 Cl N8 O2.5 -","- C18 H14 Cl N8 O2.5 -","- C72 H56 Cl4 N32 O10 -","4","2","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.0691","0.0482","","","0.1219","0.1381","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100543","11.2816","0.0002","24.0888","0.0005","8.1651","0.0003","90","","103.917","0.0008","90","","2153.81","0.1","295","","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-[8-butyl-2-(2-furyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo [1,5-c]pyrimidin-5-yl] N-(3-methoxyphenyl)-urea","","- C22 H22 N8 O3 -","- C22 H22 N8 O3 -","- C88 H88 N32 O12 -","4","1","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.1458","0.0598","","","0.1097","0.141","","","","","","1.022","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100544","12.6218","0.0002","14.0932","0.0003","15.6948","0.0004","72.867","0.0007","71.328","0.0007","70.635","0.0009","2439.15","0.09","295","","295","","","","","","","","","4","P -1","-P 1","2","","N-[8-butyl-2-(2-furyl)-8H-pyrazolo[4,3-e][1,2,4] triazolo[1,5-c]pyrimidin-5-yl]N-(2-methoxyphenyl)urea 0.5 dioxane solvate","","- C26 H30 N8 O5 -","- C24 H22 N8 O4 -","- C96 H88 N32 O16 -","4","2","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.1043","0.0609","","","0.148","0.1829","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100545","10.149","0.0003","10.5112","0.0003","11.4025","0.0004","110.185","0.0018","97.964","0.0018","99.651","0.0013","1099.89","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","N-[8-methyl-2-(2-furyl)-9-(methylthio)-8H-pyrazolo [4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]N-(4-methoxyphenyl) urea hydrate","","- C20 H20 N8 O4 S -","- C20 H20 N8 O4 S -","- C40 H40 N16 O8 S2 -","2","1","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.7107","MoKα","","0.1031","0.058","","","0.1504","0.196","","","","","","1.108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100546","4.2427","0.0004","5.9648","0.0005","10.5801","0.001","105.736","0.005","94.912","0.005","91.927","0.004","256.32","0.04","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","2-thiouracil","2-thioxo-2,3-dihydropyrimidin-4(1H)-one","","- C4 H4 N2 O S -","- C4 H4 N2 O S -","- C8 H8 N4 O2 S2 -","2","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKα","","0.0149","0.0138","","","","0.0165","","","","","","1.9326","","","","has coordinates","192322","2020-10-21","18:00:00",""
"2100547","7.7161","0.0008","9.8337","0.001","7.5131","0.0008","90","","100.523","0.005","90","","560.49","0.1","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Cytosine Monohydrate","","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C16 H28 N12 O8 -","4","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKa","","0.0295","0.0165","","","","0.015","","","","","","1.955","","","","has coordinates","192322","2020-10-21","18:00:00",""
"2100548","4.8818","0.0002","11.2009","0.0005","11.2335","0.0005","90","","92.621","0.002","90","","613.61","0.05","90","0.2","90","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Salicylic acid","2-hydroxybenzoic acid","","- C7 H6 O3 -","- C7 H6 O3 -","- C28 H24 O12 -","4","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKα","","0.0271","0.02","","","","0.0204","","","","","","1.9642","","","","has coordinates","192354","2020-10-21","18:00:00",""
"2100549","7.0192","","8.4063","","4.6264","","90","","108.611","","90","","258.708","","298","","293","","","","","","","","","3","C2/m(\a0\g)0s","","","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr4 O14 P10 -","- Cr8 O28 P20 -","2","","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","0.0494","0.0227","","","0.0411","0.0577","","","","","","1.61","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100550","7.0464","","8.4073","","4.6394","","90","","108.708","","90","","260.322","","140","","140","","","","","","","","","3","C2/m(\a0\g)0s","","","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr2 O8 P4 -","- Cr4 O16 P8 -","2","","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","0.0248","0.0205","","","0.0396","0.0435","","","","","","1.71","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100551","21.1392","","8.4073","","9.2788","","90","","108.708","","90","","1561.93","","140","","140","","","","","","","","","3","I 1 2/c 1","-I 2yc","15","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr2 O7 P2 -","- Cr24 O84 P24 -","12","1.5","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","2.48","2.05","","","3.96","4.35","","","","","","1.74","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2100552","4.3411","0.0007","14.756","0.002","9.69","0.002","90","","90.157","0.002","90","","620.71","0.18","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H6 N2 O Se -","- C5 H6 N2 O Se -","- C20 H24 N8 O4 Se4 -","4","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.0264","0.0246","","","0.0727","0.0742","","","","","","0.803","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100553","8.394","0.002","10.029","0.002","14.931","0.004","101.023","0.004","100.893","0.004","105.705","0.004","1148.5","0.5","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H8 N2 O Se -","- C6 H8 N2 O Se -","- C36 H48 N12 O6 Se6 -","6","3","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0724","0.056","","","0.136","0.146","","","","","","1.03","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100554","10.568","0.007","11.257","0.007","28.79","0.02","90","","90","","90","","3425","4","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C7 H10 N2 O Se -","- C7 H10 N2 O Se -","- C112 H160 N32 O16 Se16 -","16","2","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.21","0.173","","","0.387","0.408","","","","","","1.18","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100555","8.9192","0.0009","10.6403","0.001","15.1965","0.0015","106.019","0.002","105.366","0.002","96.166","0.002","1311","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C7 H10 N2 O Se -","- C7 H10 N2 O Se -","- C42 H60 N12 O6 Se6 -","6","3","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0355","0.028","","","0.0674","0.071","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100556","8.841","0.003","11.259","0.003","12.424","0.004","90.45","0.005","105.35","0.004","92.945","0.005","1190.7","0.6","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H12 Cl2 N2 O Se -","- C8 H12 Cl2 N2 O Se -","- C32 H48 Cl8 N8 O4 Se4 -","4","2","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0797","0.0523","","","0.0929","0.0985","","","","","","0.97","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100557","6.603","0.002","7.7","0.003","13.037","0.005","75.969","0.006","86.808","0.006","73.113","0.006","615.3","0.4","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C7 H10 I2 N2 O Se -","- C7 H10 I2 N2 O Se -","- C14 H20 I4 N4 O2 Se2 -","2","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0652","0.0382","","","0.0834","0.0909","","","","","","0.87","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100558","4.833","0.0002","9.797","0.0005","14.1796","0.0008","83.49","0.003","84.431","0.003","89.353","0.003","663.91","0.06","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H30 N8 O6 Se2 -","- C24 H30 N8 O6 Se2 -","- C24 H30 N8 O6 Se2 -","1","0.5","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0939","0.084","","","0.214","0.221","","","","","","1.04","","","","has coordinates","211332","2020-10-21","18:00:00",""
"2100559","5.0717","0.0006","11.8615","0.0014","11.9385","0.0014","83.161","0.002","82.785","0.002","84.358","0.002","704.9","0.14","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H34 N8 O4 Se2 -","- C28 H34 N8 O4 Se2 -","- C28 H34 N8 O4 Se2 -","1","0.5","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.0702","0.0415","","","0.0859","0.0968","","","","","","0.98","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100560","19.9444","0.001","19.9444","0.001","9.8918","0.001","90","","90","","120","","3407.6","0.4","150","2","150","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C7 H10 N2 O2 -","- C7 H10 N2 O2 -","- C126 H180 N36 O36 -","18","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0605","0.0441","","","0.124","0.131","","","","","","1.05","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100561","7.895","","5.5964","","5.5809","","90","","90.034","","90","","246.584","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- La O3 Ti0.5 Zn0.5 -","- La4 O12 Ti2 Zn2 -","- La4 O12 Ti2 Zn2 -","","","WS5035","R. Ubic; Y. Hu; I. Abrahams","Neutron and electron diffraction studies of La(Zn~1/2~Ti~1/2~)O~3~ perovskite","Acta Crystallographica Section B","2006","62","4","521","529","10.1107/S0108768106015527","","","1.54056","Cu-ka1","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100562","11.7105","0.0001","7.1198","0.0001","6.8621","0.0001","90","","95.5627","0.0003","90","","569.443","0.013","5","","5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","cyclohexanone","cyclohexanone","","- C6 D10 O -","- C6 D10 O -","- C24 D40 O4 -","4","1","WS5037","R. M. Ibberson","The low-temperature phase III structure and phase transition behaviour of cyclohexanone","Acta Crystallographica Section B","2006","62","4","592","598","10.1107/S0108768106015485","","neutron","","time-of-flightneutron","","","","","","","","","","1.86","","","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100563","17.55","0.02","17.55","0.02","8.08","0.01","90","","90","","120","","2155","4","293","2","293","2","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C4 H10 O -","- C72 H180 O18 -","18","3","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","0.71073","MoKα","","0.2147","0.115","","","0.2598","0.2947","","","","","","1.015","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100564","18.0946","0.0013","18.0946","0.0013","8.4041","0.0009","90","","90","","120","","2383","0.4","220","2","220","2","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C4 H10 O -","- C72 H180 O18 -","18","3","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C~4~H~10~O)","Acta Crystallographica Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","0.71073","MoKα","","0.057","0.044","","","0.1221","0.1307","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100565","6.0631","","9.0661","","14.4494","","85.248","","78.531","","75.8","","754.136","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C4 H10 O -","- C24 H60 O6 -","- C24 H60 O6 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100566","6.2027","","9.1431","","14.7554","","86.373","","78.776","","76.363","","797.53","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C4 H10 O -","- C24 H60 O6 -","- C24 H60 O6 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100567","17.4389","","17.4389","","8.021","","90","","90","","120","","2112.5","","","","","","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C72 H180 O18 -","- C72 H180 O18 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100568","17.5898","","17.5898","","8.1014","","90","","90","","120","","2170.76","","","","","","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C72 H180 O18 -","- C72 H180 O18 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100569","6.1741","0.00007","6.12484","0.00007","8.6522","0.00009","90","","90.2691","0.0006","90","","327.183","0.006","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba4 Bi4 O12 -","4","1","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100570","6.18505","0.00007","6.13219","0.00007","8.65846","0.0001","90","","90.2288","0.0006","90","","328.395","0.007","","","","","","","","","","","","3","I 1 2/m 1","-I 2y","12","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba4 Bi4 O12 -","4","0.5","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100571","6.17944","0.00013","6.17944","","15.0393","0.0003","90","","90","","120","","497.344","0.014","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba6 Bi6 O18 -","6","0.333333","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100572","8.77586","0.00015","8.77586","","8.77586","","90","","90","","90","","675.879","0.012","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba8 Bi8 O24 -","8","0.0416667","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100573","6.06777","0.00012","6.01862","0.00011","8.50818","0.00016","90","","90.2161","0.001","90","","310.713","0.01","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba4 Bi2 O12 Sb2 -","2","0.25","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100574","6.05716","0.00008","6.05716","","14.7813","0.0002","90","","90","","120","","469.658","0.009","","","","","","","","","","","","4","R -3 :H","-R 3","148","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba6 Bi3 O18 Sb3 -","3","0.166667","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100575","8.5793","0.0002","8.57934","","8.57934","","90","","90","","90","","631.48","0.015","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba8 Bi4 O24 Sb4 -","4","0.0208333","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100576","10.9992","0.0001","10.9992","0.0001","6.7639","0.0002","90","","90","","120","","708.68","0.02","296","2","296","2","","","","","","","","4","P 63/m","-P 6c","176","","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","","- C12 H15 N3 O6 -","- C12 H15 N3 O6 -","- C24 H30 N6 O12 -","2","0.166667","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54178","CuKα","","0.0819","0.0764","","","0.207","0.2121","","","","","","1.124","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100577","10.4105","0.0003","13.1294","0.0005","8.6735","0.0003","90","","98.222","0.002","90","","1173.34","0.07","293","","293","","","","","","","","","4","P 21/n","-P 2yn","14","1,3,5-tris(2-hydroxyethyl)cyanuric acid","1,3,5-tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione","","- C9 H15 N3 O6 -","- C9 H15 N3 O6 -","- C36 H60 N12 O24 -","4","","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","1.475","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100578","10.983","0.0003","10.983","0.0005","6.7555","0.0002","90","","90","","120","","705.72","0.04","293","","293","","","","","","","","","4","P 63/m","-P 6c","176","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","","- C12 H15 N3 O6 -","- C12 H15 N3 O6 -","- C24 H30 N6 O12 -","2","0.166667","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","1.9","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100579","11.3588","0.0001","11.3588","0.0001","20.2725","0.0003","90","","90","","120","","2265.18","0.04","293","","293","","","","","","","","","3","P 61","P 61","169","triethyl-1,3,5-benzenetricarboxylate","triethyl-1,3,5-benzenetricarboxylate","","- C15 H18 O6 -","- C15 H18 O6 -","- C90 H108 O36 -","6","1","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","5.36","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100580","4.8591","0.0012","14.395","0.003","12.25","0.003","90","","92.151","0.016","90","","856.2","0.3","30","2","30","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","o-acetoamidobenzoic acid alpha polymorph","α-o-acetoamidobenzoic acid","","- C9 H10 N2 O2 -","- C9 H10 N2 O2 -","- C36 H40 N8 O8 -","4","1","BM5034","Broder, Charlotte K.; Barnett, Sarah A.; Gutmann, Matthias J.; Shankland, Kenneth; Wilson, Chick C.","Accurate molecular structures and hydrogen bonding in two polymorphs of <i>ortho</i>-acetamidobenzamide by single-crystal neutron diffraction","Acta Crystallographica Section B","2006","62","5","926","930","10.1107/S0108768106025821","","neutron","","neutron","","0.0572","0.0572","","","0.1278","0.1278","","","","","","1.043","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100581","7.788","0.001","8.972","0.002","12.547","0.002","90","","101.12","0.01","90","","860.2","0.3","30","2","30","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","o-acetoamidobenzoic acid beta polymorph","β-o-acetoamidobenzoic acid","","- C9 H10 N2 O2 -","- C9 H10 N2 O2 -","- C36 H40 N8 O8 -","4","1","BM5034","Broder, Charlotte K.; Barnett, Sarah A.; Gutmann, Matthias J.; Shankland, Kenneth; Wilson, Chick C.","Accurate molecular structures and hydrogen bonding in two polymorphs of <i>ortho</i>-acetamidobenzamide by single-crystal neutron diffraction","Acta Crystallographica Section B","2006","62","5","926","930","10.1107/S0108768106025821","","neutron","","neutron","","0.058","0.058","","","0.1476","0.1476","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100582","13.1804","0.0003","7.5099","0.0002","13.8849","0.0003","90","","111.163","0.0012","90","","1281.68","0.05","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(2-iodophenyl)-3-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0329","0.0252","","","0.0587","0.0624","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100583","10.0528","0.0003","4.8703","0.001","13.5719","0.0003","90","","109.945","0.0017","90","","624.63","0.13","120","2","120","2","","","","","","","","5","P 1 c 1","P -2yc","7","","N-(2-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C26 H18 I2 N4 O6 -","2","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0209","0.019","","","0.047","0.0479","","","","","","1.211","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100584","11.0552","0.0003","8.9521","0.0002","12.8921","0.0003","90","","96.3899","0.001","90","","1267.97","0.05","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","N-(3-iodophenyl)-2-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","2","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0215","0.0202","","","0.0452","0.0456","","","","","","1.108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100585","13.8494","0.0004","10.0495","0.0003","9.4203","0.0003","90","","105.235","0.0016","90","","1265.03","0.07","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","N-(3-iodophenyl)-3-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0185","0.018","","","0.0525","0.0527","","","","","","1.244","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100586","7.4798","0.0002","14.0889","0.0007","11.8138","0.0006","90","","93.259","0.003","90","","1242.95","0.09","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(3-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0917","0.0838","","","0.2749","0.2857","","","","","","1.173","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100587","5.1047","0.0003","15.3015","0.0009","16.4806","0.0009","95.356","0.002","95.498","0.002","91.15","0.002","1275.23","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","2","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.6712","synchrotron","","0.0334","0.0288","","","0.0716","0.0741","","","","","","1.043","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100588","7.9853","0.0018","8.959","0.002","9.055","0.002","103.228","0.003","100.715","0.003","99.844","0.004","604","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H11 N O5 Zn -","- C11 H11 N O5 Zn -","- C22 H22 N2 O10 Zn2 -","2","1","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.063","0.0561","","","0.1548","0.1589","","","","","","1.169","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100589","19.236","0.004","10.588","0.002","16.247","0.003","90","","109.109","0.003","90","","3126.7","1.1","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H24 O14 Zn3 -","- C28 H24 O14 Zn3 -","- C112 H96 O56 Zn12 -","4","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.0726","0.0415","","","0.0894","0.1015","","","","","","1.05","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100590","12.968","0.002","9.761","0.003","18.336","0.002","90","","108.69","0.03","90","","2198.6","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H44 N4 O18 Zn3 -","- C36 H44 N4 O18 Zn3 -","- C72 H88 N8 O36 Zn6 -","2","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.846","synchrotron","","0.1346","0.0642","","","0.1175","0.133","","","","","","0.82","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100591","11.777","0.004","14.727","0.006","19.487","0.007","90","","101.748","0.007","90","","3309","2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C60 H66 N6 O18 Zn3 -","- C60 H66 N6 O18 Zn3 -","- C120 H132 N12 O36 Zn6 -","2","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.1184","0.0709","","","0.1796","0.2068","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100592","8.3096","0.0003","8.595","0.0003","5.4647","0.0003","90","","90","","90","","390.29","0.03","298","","298","","4500000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.385","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100593","6.87","0.0003","9.6396","0.0005","5.6058","0.0003","90","","90","","90","","371.24","0.03","298","","298","","5200000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.377","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100594","6.6874","0.0003","9.5815","0.0006","5.5619","0.0003","90","","90","","90","","356.38","0.04","298","","298","","7300000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.386","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100595","6.5477","0.0004","9.5405","0.0006","5.6092","0.0004","90","","90","","90","","350.4","0.04","298","","298","","8100000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.381","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100596","11.037","0.002","16.419","0.003","7.1497","0.0014","90","","103.68","0.03","90","","1258.9","0.4","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C3 H4 K N3 O4 -","- C3 H4 K N3 O4 -","- C24 H32 K8 N24 O32 -","8","1","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0701","0.0576","","","0.1402","0.1508","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100597","13.062","0.004","6.62","0.002","6.817","0.002","90","","90","","90","","589.5","0.3","150","2","150","2","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C3 H K2 N3 O3 -","- C3 H K2 N3 O3 -","- C12 H4 K8 N12 O12 -","4","0.25","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0275","0.0243","","","0.0617","0.0639","","","","","","1.148","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100598","12.8143","0.0015","16.3214","0.0019","11.8498","0.0014","90","","97.52","0.002","90","","2457","0.5","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C12 D17 K3 N12 O16 -","- C12 D17 K3 N12 O16 -","- C48 D68 K12 N48 O64 -","4","0.5","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0443","0.0335","","","0.088","0.0949","","","","","","1.071","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100599","12.824","0.002","16.332","0.003","23.713","0.004","90","","97.514","0.003","90","","4923.8","1.4","150","2","150","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C12 D17 K3 N12 O16 -","- C12 D17 K3 N12 O16 -","- C96 D136 K24 N96 O128 -","8","1","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","neutron","","neutron","","0.0678","0.0678","","","0.182","0.182","","","","","","1.033","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100600","13.1499","0.0015","16.6185","0.0019","11.8444","0.0013","90","","99.584","0.002","90","","2552.2","0.5","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C12 H16 N12 O16 Rb3 -","- C12 H16 N12 O16 Rb3 -","- C48 H64 N48 O64 Rb12 -","4","0.5","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0485","0.0338","","","0.0723","0.0774","","","","","","1.141","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100601","6.6614","0.0001","13.3104","0.0002","7.4914","0.0001","90","","90","","90","","664.232","0.017","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Levoglucosan","1,6-anhydro-beta-D-glucopyranose","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","BS5034","L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós","On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study","Acta Crystallographica, Section B","2006","62","2","912","918","10.1107/S010876810602489X","","","0.71073","MoKα","","0.0389","0.032","","","0.0779","0.0832","","","","","","1.022","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100602","6.656","0.0001","13.314","0.0002","7.468","0.0001","90","","90","","90","","661.799","0.017","100","1","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Levoglucosan","1,6-anhydro-beta-D-glucopyranose","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","BS5034","L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós","On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study","Acta Crystallographica, Section B","2006","62","2","912","918","10.1107/S010876810602489X","","neutron","","neutron","","0.0699","0.0698","","","0.181","0.1812","","","","","","1.208","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100603","8.0348","0.0015","5.8899","0.0008","8.565","0.003","90","","123.59","0.02","90","","337.65","0.16","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.0999","0.0707","","","0.1578","0.1807","","","","","","1.225","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100604","7.9948","0.0012","5.8726","0.0008","8.542","0.002","90","","123.677","0.016","90","","333.74","0.12","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.0919","0.0624","","","0.1754","0.197","","","","","","1.073","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100605","7.8523","0.0011","5.8106","0.0009","8.474","0.002","90","","124.027","0.016","90","","320.44","0.12","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.1326","0.0963","","","0.1835","0.2013","","","","","","1.158","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100606","7.6778","0.0017","5.721","0.001","8.395","0.003","90","","124.55","0.02","90","","303.71","0.16","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.1573","0.1204","","","0.2932","0.3256","","","","","","1.139","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100607","15.35","0.09","3.852","0.003","8.65","0.07","90","","103.3","0.4","90","","498","5","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","pyrene","","","- C16 H10 -","- C16 H10 -","- C32 H20 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.2523","0.1182","","","0.3024","0.4076","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100608","15.309","0.004","3.8375","0.0005","8.3341","0.0016","90","","102.606","0.019","90","","477.81","0.17","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","pyrene","","","- C16 H10 -","- C16 H10 -","- C32 H20 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.2227","0.1336","","","0.3232","0.4006","","","","","","1.111","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100609","4.1772","0.00004","4.1772","0.00004","26.3246","0.0004","90","","90","","120","","397.8","0.008","298","","","","","","","","","","","3","P -6 m 2","P -6 2","187","","","","- Al Ca Si -","- Al Ca Si -","- Al6 Ca6 Si6 -","6","0.5","CK5016","K. M. Sparta; R. Müller; M. Merz; G. Roth; P. Adelmann; T. Wolf","Modulated corrugations in the crystal structure of the superconductor CaAlSi","Acta Crystallographica, Section B","2006","62","1","710","718","10.1107/S0108768106025900","","","0.71073","MoKα","","","0.03","","","","0.0817","","","","","","1.961","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100610","4.1772","0.00004","4.1772","0.00004","21.9372","0.0003","90","","90","","120","","331.5","0.006","298","","","","","","","","","","","3","P -6 m 2","P -6 2","187","","","","- Al Ca Si -","- Al Ca Si -","- Al5 Ca5 Si5 -","5","0.416667","CK5016","K. M. Sparta; R. Müller; M. Merz; G. Roth; P. Adelmann; T. Wolf","Modulated corrugations in the crystal structure of the superconductor CaAlSi","Acta Crystallographica, Section B","2006","62","1","710","718","10.1107/S0108768106025900","","","0.71073","MoKα","","","0.0345","","","","0.0863","","","","","","1.993","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100611","4.0904","","2.9755","","4.7359","","90","","90.2935","","90","","57.6416","","295","","","","","","","","","","","3","P2/m(\a1/2\g)00","","","","","","- Ga0.444 O3.556 Ti1.444 -","- Ga3.26 O12 Ti1.884 -","- Ga3.26 O12 Ti1.884 -","1","","CK5017","Michiue, Yuichi; Yamamoto, Akiji; Tanaka, Masahiko","Superspace description of the homologous series Ga~4~Ti~m-4~O~2m-2~ with the crystallographic shear structure based on rutile","Acta Crystallographica, Section B","2006","62","2","737","744","10.1107/S010876810602369X","","","0.8","synchrotron","","0.0408","0.0398","","","0.0387","0.0387","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100612","3.6733","0.0004","6.312","0.0005","11.9039","0.0012","92.484","0.008","90.687","0.009","89.941","0.008","275.72","0.05","","","293","","","","","","","","","5","C -1","","","","","","- Cu0.299 Pb0.951 S3.357 Sb0.406 Sn0.851 -","- Cu0.298 Pb1.402 S4 Sb0.598 Sn0.851 -","- Cu0.596 Pb2.804 S8 Sb1.196 Sn1.702 -","2","","CK5020","M. Evain; V. Petricek; Y. Moëlo; C. Maurel","First (3+2)-dimensional superspace approach to the structure of levyclaudite-(Sb), a member of the cylindrite-type minerals","Acta Crystallographica Section B","2006","62","5","775","789","10.1107/S010876810602547X","","","0.71069","MoKα","","0.0741","0.0741","","","0.0895","0.0895","","","","","","2.65","","","","has coordinates","277835","2022-09-14","16:54:50",""
"2100613","27.299","0.002","5.4343","0.0002","17.576","0.001","90","","116.215","0.002","90","","2339.2","0.3","295","","295","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(2Z)-1-(2-hydroxyphenyl)-3-phenyl-1,3-propanedione enol","","- C15 H12 O3 -","- C15 H12 O3 -","- C120 H96 O24 -","8","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0865","0.0554","","","0.1247","0.1469","","","","","","1.114","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100614","13.932","0.001","5.3108","0.0002","17.878","0.001","90","","105.137","0.003","90","","1276.9","0.1","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(2Z)-1-(2-hydroxy-5-chlorophenyl)-3-phenyl-1,3-propanedione enol","","- C15 H11 Cl O3 -","- C15 H11 Cl O3 -","- C60 H44 Cl4 O12 -","4","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0832","0.0552","","","0.1306","0.155","","","","","","1.111","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100615","17.602","0.001","6.8423","0.0002","21.662","0.001","90","","90","","90","","2609","0.2","295","","295","","","","","","","","","3","P c a 21","P 2c -2ac","29","","(2Z)-1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione enol","","- C16 H14 O3 -","- C16 H14 O3 -","- C128 H112 O24 -","8","2","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.1214","0.0519","","","0.104","0.1283","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100616","14.147","0.001","5.33","0.0003","18.618","0.002","90","","104.777","0.004","90","","1357.4","0.2","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(2Z)-1-(2-hydroxy-4-methyl-5-chlorophenyl)-3-phenyl-1,3-propanedione enol","","- C16 H13 Cl O3 -","- C16 H13 Cl O3 -","- C64 H52 Cl4 O12 -","4","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0836","0.0554","","","0.1327","0.1602","","","","","","1.122","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100617","5.6849","0.0001","9.028","0.0002","14.8742","0.0004","74.923","0.001","83.543","0.002","71.815","0.002","699.89","0.03","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H14 Cl N O6 -","- C14 H14 Cl N O6 -","- C28 H28 Cl2 N2 O12 -","2","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0413","0.0349","","","0.079","0.0835","","","","","","1.102","","","","has coordinates","209451","2020-10-21","18:00:00",""
"2100618","11.359","0.003","18.383","0.004","23.325","0.007","90","","90","","90","","4871","2","298","","298","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C45 H67 N9 O11 S -","- C45 H60 N9 O11 S -","- C180 H240 N36 O44 S4 -","4","1","GP5007","Altamura, Maria R.; Dapporto Paolo; Fedi, Valentina; Giolitti, Alessandro; Guerri, Annalisa; Guidi, Antonio; Paoli, Paola; Rossi, Patrizia","New monocyclic and acyclic hNK-2 antagonists retaining the β-turn feature. X-ray and molecular modelling studies","Acta Crystallographica, Section B","2006","62","4","889","896","10.1107/S0108768106018167","","","1.5418","CuKα","","0.0634","0.0524","","","0.1284","0.1382","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100619","14.0346","0.0008","9.8834","0.0007","25.617","0.002","90","","98.152","0.003","90","","3517.4","0.4","298","","298","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C37 H48 N4 O4 S -","- C37 H48 N4 O4 S -","- C148 H192 N16 O16 S4 -","4","2","GP5007","Altamura, Maria R.; Dapporto Paolo; Fedi, Valentina; Giolitti, Alessandro; Guerri, Annalisa; Guidi, Antonio; Paoli, Paola; Rossi, Patrizia","New monocyclic and acyclic hNK-2 antagonists retaining the β-turn feature. X-ray and molecular modelling studies","Acta Crystallographica, Section B","2006","62","4","889","896","10.1107/S0108768106018167","","","1.54184","CuKα","","0.1058","0.0748","","","0.1697","0.1868","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100620","7.851","0.003","21.976","0.005","11.332","0.004","90","","90","0.03","90","","1955.2","1.1","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.087","0.0463","","","0.0806","0.0867","","","","","","1.148","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100621","7.851","0.003","21.976","0.005","5.666","0.002","90","","90","","90","","977.6","0.6","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C12 H62 N10 O30 P4 -","2","0.5","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0498","0.0394","","","0.0986","0.1027","","","","","","1.016","","","","has coordinates,has disorder","277834","2022-09-14","16:39:44",""
"2100622","7.851","0.002","22.048","0.004","11.325","0.003","90","","90.04","0.02","90","","1960.3","0.8","50","2","50","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0867","0.0446","","","0.0972","0.1074","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100623","7.855","0.002","22.105","0.004","11.317","0.003","90","","90.05","0.02","90","","1965","0.8","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.1051","0.0442","","","0.0823","0.0923","","","","","","1.006","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100624","7.861","0.002","22.163","0.004","11.315","0.003","90","","90.06","0.02","90","","1971.3","0.8","250","2","250","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0971","0.0472","","","0.1088","0.1223","","","","","","1.005","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100625","14.331","0.007","4.535","0.002","6.514","0.003","90","","91.67","0.02","90","","423.2","0.3","298","","298","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- H2 O4 P Tl -","- H2 O4 P Tl -","- H8 O16 P4 Tl4 -","4","1","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","1.2413","neutron","","","0.051","","","","0.0603","","","","","","3.9","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100626","14.26","0.02","4.517","0.009","6.497","0.01","90","","92.19","0.13","90","","418.2","1.1","240","","240","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- H2 O4 P Tl -","- H2 O4 P Tl -","- H8 O16 P4 Tl4 -","4","1","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","0.8724","neutron","","","0.0458","","","","0.0544","","","","","","2.21","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100627","28.483","0.012","9.016","0.005","6.502","0.003","90.09","0.05","92.21","0.03","90.49","0.03","1668.4","1.4","210","","210","","","","","","","","","4","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","","- H8 O16 P4 Tl4 -","- H2 O4 P Tl -","- H32 O64 P16 Tl16 -","16","","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","0.8724","neutron","","","0.0458","","","","0.0544","","","","","","1.933","","","","has coordinates","288351","2023-12-15","18:00:08",""
"2100628","7.595","0.0004","7.595","0.0004","12.0731","0.0006","90","","90","","120","","603.12","0.05","","","300","","","","","","","","","6","P -3 m 1","-P 3 2""","164","","","","- Ag14.585 As0.337 Cu1.415 S8.341 Sb1.663 Se2.659 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","1","0.0833333","LC5047","M. Evain; L. Bindi; S. Menchetti","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2]","Acta Crystallographica, Section B","2006","62","4","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0768","0.0489","","","0.0575","0.0596","","","","","","1.8","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100629","13.1426","0.0014","7.5879","0.0007","23.729","0.004","90","","90","","90","","2366.4","0.5","","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- Ag14.691 Cu1.309 S8.369 Sb2 Se2.631 -","- Ag14.691 Cu1.309 S8.37 Sb2 Se2.63 -","- Ag58.764 Cu5.236 S33.48 Sb8 Se10.52 -","4","1","LC5047","M. Evain; L. Bindi; S. Menchetti","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2]","Acta Crystallographica, Section B","2006","62","4","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0994","0.0692","","","0.0731","0.0758","","","","","","1.8","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100630","8.367","0.0002","8.4724","0.0002","23.6852","0.0005","90","","92.514","0.001","90","","1677.39","0.07","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","4-O-Methylalpinumisoflavone","","","- C21 H18 O5 -","- C21 H18 O5 -","- C84 H72 O20 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.0791","0.0296","","","","0.0208","","","","","","1.1422","","","","has coordinates","192324","2020-10-21","18:00:00",""
"2100631","9.0604","0.0007","19.0147","0.0014","10.5963","0.0008","90","","101.333","0.002","90","","1789.9","0.2","90","","90","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","O,O-Dimethylalpinumisoflavone","","","- C22 H20 O5 -","- C22 H20 O5 -","- C88 H80 O20 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.1214","0.0428","","","","0.0279","","","","","","1.3036","","","","has coordinates","192325","2020-10-21","18:00:00",""
"2100632","11.9602","0.0003","18.6249","0.0005","19.9648","0.0005","90","","90","","90","","4447.3","0.2","120","","120","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C52 H52 O10 -","- C52 H52 O10 -","- C208 H208 O40 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.0481","0.0286","","","","0.0213","","","","","","1.5864","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100633","12.3378","0.0015","14.417","0.002","16.1439","0.0016","100.927","0.009","106.487","0.008","104.11","0.01","2565","0.6","","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C12 H36 Mo8 N4 O30 -","- C12 H28 Mo8 N4 O30 -","- C36 H84 Mo24 N12 O90 -","3","1.5","SN5039","M. Evain; V. Petricek; V. Coué; R. Dessapt; M. Bujoli-Doeuff; S. Jobic","Commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O: a structural versatility linked to solvent content","Acta Crystallographica, Section B","2006","62","2","790","797","10.1107/S0108768106025791","","","0.71069","MoKα","","0.1146","0.0576","","","0.1076","0.1351","","","","","","1.43","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100634","7.8907","0.0005","10.0855","0.0003","12.4131","0.0008","113.685","0.004","92.857","0.007","101.244","0.005","878.2","0.09","","","293","","","","","","","","","5","P-1(\a\b\g)0","","","","","","- C12 H37.32 Mo8 N4 O30.66 -","- C12 H28 Mo8 N4 O30.682 -","- C12 H28 Mo8 N4 O30.682 -","1","","SN5039","M. Evain; V. Petricek; V. Coué; R. Dessapt; M. Bujoli-Doeuff; S. Jobic","Commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O: a structural versatility linked to solvent content","Acta Crystallographica, Section B","2006","62","2","790","797","10.1107/S0108768106025791","","","0.71069","MoKα","","0.1076","0.0517","","","0.1194","0.1327","","","","","","1.34","","","","has coordinates","198633","2020-10-21","18:00:00",""
"2100635","5.1979","0.0004","5.1979","","13.339","0.002","90","","90","","120","","312.11","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100636","2.9034","0.0012","2.9034","","2.8397","0.0021","90","","90","","120","","20.731","0.012","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100637","3.5451","0.0024","3.5451","","3.5451","","90","","90","","90","","44.56","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100638","5.0094","0.0005","5.0094","","13.3971","0.0021","90","","90","","120","","291.15","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100639","2.9039","0.0023","2.9039","","2.8293","0.0035","90","","90","","120","","20.662","0.018","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100640","3.5359","0.0025","3.5359","","3.5359","","90","","90","","90","","44.21","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100641","4.919","0.0005","4.919","","13.4307","0.002","90","","90","","120","","281.44","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100642","2.896","0.0018","2.896","","2.8389","0.0028","90","","90","","120","","20.62","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100643","3.5315","0.003","3.5315","","3.5315","","90","","90","","90","","44.04","0.11","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100644","4.7683","0.0005","4.7683","","13.4386","0.0022","90","","90","","120","","264.61","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100645","2.8934","0.0016","2.8934","","2.8315","0.0024","90","","90","","120","","20.528","0.013","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100646","3.5251","0.002","3.5251","","3.5251","","90","","90","","90","","43.8","0.08","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100647","4.6866","0.0006","4.6866","","13.3677","0.003","90","","90","","120","","254.27","0.07","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100648","2.89","0.0021","2.89","","2.8212","0.0032","90","","90","","120","","20.406","0.017","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100649","3.5194","0.0031","3.5194","","3.5194","","90","","90","","90","","43.59","0.12","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100650","5.1145","0.0005","5.1145","","13.347","0.002","90","","90","","120","","302.36","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100651","2.9036","0.0017","2.9036","","2.828","0.003","90","","90","","120","","20.646","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100652","3.54","0.002","3.5398","","3.5398","","90","","90","","90","","44.36","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100653","4.9636","0.0005","4.9636","","13.419","0.002","90","","90","","120","","286.32","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100654","2.9017","0.0018","2.9017","","2.834","0.003","90","","90","","120","","20.668","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100655","3.533","0.003","3.5327","","3.5327","","90","","90","","90","","44.09","0.1","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100656","4.84","0.0004","4.84","","13.4413","0.0019","90","","90","","120","","272.69","0.04","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100657","2.8991","0.0016","2.8991","","2.834","0.003","90","","90","","120","","20.624","0.013","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100658","3.532","0.002","3.5316","","3.5316","","90","","90","","90","","44.04","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100659","4.7202","0.0005","4.7202","","13.411","0.002","90","","90","","120","","258.77","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100660","2.889","0.0016","2.889","","2.827","0.003","90","","90","","120","","20.434","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100661","3.521","0.002","3.5206","","3.5206","","90","","90","","90","","43.64","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100662","5.1404","0.001","11.363","0.002","9.885","0.002","90","","96.21","0.03","90","","574","0.19","295","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,3-trichloropropane","1,2,3-trichloropropane","","- C3 H5 Cl3 -","- C3 H5 Cl3 -","- C12 H20 Cl12 -","4","1","AV5065","Marcin Podsiad{λ}o; Andrzej Katrusiak","Pressure-frozen 1,2,3-trichloropropane","Acta Crystallographica Section B","2006","62","6","1071","1077","10.1107/S0108768106030229","","","0.71073","MoKα","","0.0798","0.0625","","","0.1508","0.1668","","","","","","1.033","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100663","5.1285","0.001","11.377","0.002","9.859","0.002","90","","96.13","0.03","90","","571.95","0.19","295","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,3-trichloropropane","","","- C3 H5 Cl3 -","- C3 H5 Cl3 -","- C12 H20 Cl12 -","4","1","AV5065","Marcin Podsiad{λ}o; Andrzej Katrusiak","Pressure-frozen 1,2,3-trichloropropane","Acta Crystallographica Section B","2006","62","6","1071","1077","10.1107/S0108768106030229","","","0.71073","MoKα","","0.0718","0.0607","","","0.151","0.1616","","","","","","1.021","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100664","5.065","0.001","7.181","0.001","5.508","0.001","90","","115.07","0.03","90","","181.46","0.07","224","2","224","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0575","0.0451","","","0.1232","0.1324","","","","","","1.111","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100665","5.07","0.001","7.185","0.001","5.501","0.001","90","","115.11","0.03","90","","181.45","0.07","243","2","243","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0464","0.0398","","","0.1071","0.1121","","","","","","1.105","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"2100666","5.102","0.001","7.197","0.001","5.535","0.001","90","","115.18","0.03","90","","183.93","0.07","274","2","274","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.1","0.085","","","0.1958","0.2101","","","","","","1.035","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100667","5.078","0.005","7.204","0.008","5.528","0.012","90","","115.24","0.18","90","","182.9","0.6","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.108","0.0838","","","0.1209","0.1297","","","","","","1.245","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100668","4.949","0.006","7.704","0.008","4.96","0.03","90","","116.7","1.1","90","","168.9","1.9","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I beta","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.146","0.1423","","","0.2646","0.2664","","","","","","1.76","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100669","4.82","0.05","7.563","0.005","4.873","0.018","90","","114.5","0.8","90","","162","2","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I beta","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0879","0.0637","","","0.1739","0.2116","","","","","","0.959","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100670","9.69","0.1","7.488","0.005","4.849","0.014","90","","114","0.7","90","","321","4","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I gamma","","- C2 H8 N2 -","- C2 H8 N2 -","- C8 H32 N8 -","4","1","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.241","0.2374","","","0.4312","0.4331","","","","","","1.393","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100671","5.1","0.03","5.212","0.002","7.262","0.012","90","","111.6","0.4","90","","179.5","1.2","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0681","0.0552","","","0.0966","0.1036","","","","","","1.096","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100672","5.031","0.01","5.132","0.003","7.167","0.005","90","","110.6","0.12","90","","173.2","0.4","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0886","0.0737","","","0.2315","0.2533","","","","","","1.215","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100673","4.9921","0.0018","5.137","0.004","7.2","0.004","90","","110.87","0.05","90","","172.53","0.19","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0653","0.0585","","","0.1394","0.1486","","","","","","1.074","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100674","8.2033195","0.0000004","8.2033195","0.0000004","4.3941092","0.000001","90","","90","","120","","256.083","0.00006","273","","298","","","","","","","","","3","P 3","P 3","143","Gallium Arseniate","","","- As Ga O4 -","- As0.75 Ga0.75 Ge0.75 O4.5 -","- As3 Ga3 Ge3 O18 -","4","1.33333","AV5074","Santamaría-Pérez, David; Haines, Julien; Amador, Ulises; Morán, Emilio; Vegas, Angel","Structural characterization of a new high-pressure phase of GaAsO~4~","Acta Crystallographica Section B","2006","62","6","1019","1024","10.1107/S0108768106039760","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100675","11.0771","0.0005","11.0771","0.0005","11.0771","0.0005","90","","90","","90","","1359.18","0.11","273","","","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","","- As2 O3 -","- As2 O2.99994 -","- As32 O47.999 -","16","0.0833333","AV5074","Santamaría-Pérez, David; Haines, Julien; Amador, Ulises; Morán, Emilio; Vegas, Angel","Structural characterization of a new high-pressure phase of GaAsO~4~","Acta Crystallographica Section B","2006","62","6","1019","1024","10.1107/S0108768106039760","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100676","12.031","0.002","4.3385","0.0009","14.795","0.003","90","","109.51","0.03","90","","727.9","0.3","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","methylene bromide","Dibromomethane","","- C H2 Br2 -","- C H2 Br2 -","- C8 H16 Br16 -","8","1","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.1616","0.0676","","","0.1293","0.1486","","","","","","0.891","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100677","7.3128","0.0015","13.074","0.003","4.7465","0.0009","90","","90","","90","","453.8","0.16","293","2","293","2","","","","","","","","3","F m m 2","F 2 -2","42","methylene iodide","Diiodomethane","","- C H2 I2 -","- C H2 I2 -","- C4 H8 I8 -","4","0.25","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.0279","0.0264","","","0.0759","0.0764","","","","","","1.334","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100678","7.411","0.003","13.137","0.004","4.7942","0.0015","90","","90","","90","","466.8","0.3","2702","","293","2","","","","","","","","3","F m m 2","F 2 -2","42","methylene iodide","Diiodomethane","","- C H2 I2 -","- C H2 I2 -","- C4 H8 I8 -","4","0.25","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.0653","0.063","","","0.1738","0.1769","","","","","","1.138","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100679","8.9727","0.0002","9.7552","0.0002","10.0208","0.0002","89.081","0.001","71.002","0.001","85.786","0.001","827.08","0.03","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C22 H19 N O -","- C22 H19 N O -","- C44 H38 N2 O2 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0638","0.0487","","","0.1099","0.1204","","","","","","1.065","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100680","14.238","0.0003","14.3109","0.0003","16.8047","0.0003","90","","90","","90","","3424.1","0.12","150","","150","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C22 H19 N O2 -","- C22 H19 N O2 -","- C176 H152 N8 O16 -","8","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0721","0.0562","","","0.1123","0.1318","","","","","","1.351","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100681","6.9599","0.0002","8.4786","0.0003","17.1616","0.0006","82.282","0.002","78.773","0.002","75.599","0.002","958.18","0.06","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C23 H20 N2 O4 -","- C23 H20 N2 O4 -","- C46 H40 N4 O8 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0751","0.0555","","","0.1091","0.1234","","","","","","1.188","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100682","7.72","0.0002","8.9566","0.0003","9.5777","0.0003","93.83","0.002","92.083","0.002","105.755","0.002","634.92","0.03","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H17 N O3 -","- C15 H17 N O3 -","- C30 H34 N2 O6 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0581","0.0515","","","0.138","0.1451","","","","","","1.078","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100683","14.0608","0.0003","6.6407","0.0001","14.4581","0.0003","90","","107.312","0.001","90","","1288.85","0.04","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H17 N O3 -","- C15 H17 N O3 -","- C60 H68 N4 O12 -","4","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0652","0.0526","","","0.1122","0.1229","","","","","","1.146","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100684","7.478","0.002","18.007","0.002","11.416","0.002","90","","98.58","0.03","90","","1520","0.5","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","strychninium N-4-nitrobenzoyl-L-alaninate dimethanol solvate","","- C33 H40 N4 O9 -","- C33 H40 N4 O9 -","- C66 H80 N8 O18 -","2","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.0364","0.0335","","","0.0815","0.0833","","","","","","1.044","","","","has coordinates","211413","2020-10-21","18:00:00",""
"2100685","7.868","0.002","10.757","0.002","34.038","0.003","90","","90","","90","","2880.8","0.9","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-D-alaninate dihydrate","","- C31 H36 N4 O9 -","- C31 H36 N4 O9 -","- C124 H144 N16 O36 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1004","0.0639","","","0.1013","0.1164","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100686","8.131","0.002","10.648","0.002","33.057","0.003","90","","90","","90","","2862","0.9","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-D-serinate dihydrate","","- C31 H36 N4 O10 -","- C31 H36 N4 O10 -","- C124 H144 N16 O40 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1309","0.0942","","","0.2479","0.2808","","","","","","1.06","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100687","7.483","0.002","11.5","0.002","34.436","0.003","90","","90","","90","","2963.4","1","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-L-serinate methanol solvate hydrate","","- C32 H38 N4 O10 -","- C32 H38 N4 O10 -","- C128 H152 N16 O40 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1033","0.0554","","","0.0733","0.0817","","","","","","0.989","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100688","7.536","0.002","11.092","0.002","19.54","0.002","90","","98.55","0.03","90","","1615.2","0.6","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","strychninium hydrogen N-4-nitrobenzoyl-L-aspartate 3.75-hydrate","","- C32 H39.5 N4 O12.75 -","- C32 H38.5 N4 O12.75 -","- C64 H77 N8 O25.5 -","2","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.0602","0.049","","","0.1186","0.1258","","","","","","1.058","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100689","8.197","0.002","9.967","0.002","36.351","0.004","90","","90","","90","","2969.9","1","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium hydrogen N-4-nitrobenzoyl-D-aspartate 2.25-hydrate","","- C32 H36.5 N4 O11.25 -","- C32 H32 N4 O11.25 -","- C128 H128 N16 O45 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1631","0.1145","","","0.2827","0.3269","","","","","","1.085","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100690","8.5353","","8.5353","","10.4128","","90","","90","","90","","758.586","","110","","110","","","","","","","","","4","X4bm","","","","","","- Ba2 O8 Si2 Ti -","","","4","","CK5019","L. Bindi; M. Dusek; V. Petricek; P. Bonazzi","Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite","Acta Crystallographica Section B","2006","62","6","1031","1037","10.1107/S0108768106030059","","","0.71069","MoKα","","0.0173","0.0123","","","0.0173","0.0179","","","","","","0.94","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100691","5.4534","0.00005","112.747","0.002","8.19543","0.00011","90","","88.838","0.001","90","","5037.96","0.12","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","MOM beta1","1,3-dimyristoyl-2-oleoylglycerol","","- C49 H92 O6 -","- C49 H92 O6 -","- C196 H368 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79936","","","","","","","","","","","7.82","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100692","5.45004","0.00015","121.319","0.009","8.209","0.0003","90","","88.851","0.002","90","","5426.6","0.5","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","POP beta1","1,3-dipalmitoyl-2-oleoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C212 H400 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79889","","","","","","","","","","","6.02","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100693","5.44713","0.00008","125.97","0.006","8.212","0.00018","90","","88.8457","0.0012","90","","5633.7","0.3","295","","275","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOS-POP beta1","(1,3-distearoyl-2-oleoylglycerol) (1,3-dipalmitoyl-2-oleoylglycerol)","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79889","","","","","","","","","","","2.91","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100694","5.44231","0.00012","129.903","0.01","8.1837","0.0003","90","","88.7141","0.0019","90","","5784.2","0.5","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOS-beta-1","1,3-distearoyl-2-oleoylglycerol","","- C57 H108 O6 -","- C57 H108 O6 -","- C228 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.75003","","","","","","","","","","","3.66","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100695","5.44501","0.00006","125.976","0.006","8.19539","0.00015","90","","88.7912","0.001","90","","5620.3","0.3","","","294","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","POS beta1","1-palmitoyl-2-oleoyl-3-stearoylglycerol","","- C55 H104 O6 -","- C55 H104 O6 -","- C220 H416 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.75003","","","","","","","","","","","2.64","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100696","5.4393","0.00009","134.645","0.009","8.1996","0.0002","90","","88.7349","0.0015","90","","6003.7","0.4","294","","294","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOA beta1","1-stearoyl-2-oleoyl-3-arachidoylglycerol","","- C59 H112 O6 -","- C59 H112 O6 -","- C236 H448 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.85019","","","","","","","","","","","3.45","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100697","5.44442","0.00007","127.399","0.009","8.1951","0.0002","90","","88.7123","0.0012","90","","5682.8","0.4","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bahia beta6 cocoa butter","","","- C54.96 H108 O6 -","- C54.96 H108 O6 -","- C219.84 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79936","","","","","","","","","","","4.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100698","5.44779","0.00018","128.71","0.02","8.20093","0.00018","90","","88.614","0.003","90","","5748.7","0.9","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","beta(VI)Ivory Coast cocoa butter","","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","1.54059","CuKα~1~","","","","","","","","","","5.09","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100699","5.44014","0.0001","130.295","0.007","8.2209","0.0003","90","","88.7547","0.0016","90","","5825.8","0.4","298","","298","","","","","","","","","3","C 1 c 1","C -2yc","9","SOS-beta2","1,3-distearoyl-2-oleoylglycerol","","- C57 H108 O6 -","- C56.9996 H108 O6 -","- C227.998 H432 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.54059","CuKα~1~","","","","","","","","","","3.86","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100700","5.44219","0.00006","127.638","0.008","8.21365","0.00017","90","","88.6936","0.0009","90","","5704","0.4","280","","285","","","","","","","","","3","C 1 c 1","C -2yc","9","Ivory Coast cocoa butter","","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.24993","synchrotron","","","","","","","","","","3.15","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2100701","5.44708","0.00008","121.622","0.004","8.2196","0.0002","90","","88.7785","0.0014","90","","5444.1","0.2","280","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","POP beta2","1,3-dipalmitoyl-2-oleoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C212 H400 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.24993","","","","","","","","","","","4.37","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100702","5.4243","0.0002","126.529","0.012","8.1206","0.0005","90","","88.51","0.003","90","","5571.5","0.7","250","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","POS beta2","1-palmitoyl-2-oleoyl-3-stearoylglycerol","","- C55 H104 O6 -","- C55 H104 O6 -","- C220 H416 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","0.79948","","","","","","","","","","","5.07","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100703","5.4375","0.0003","135.29","0.03","8.213","0.0007","90","","88.644","0.005","90","","6040.1","1.5","298","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","SOA beta2","1-stearoyl-2-oleoyl-3-arachidoylglycerol","","- C59 H112 O6 -","- C58.9996 H112 O6 -","- C235.998 H448 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.54059","CuKα~1~","","","","","","","","","","2.7","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100704","6.6695","","6.6695","","6.6695","","113.838","","113.838","","113.838","","182.39","","","","293","","","","","","","","","2","R -3 :R","-P 3*","148","Ni4Ti3","Ni4Ti3","","- Ni4 Ti3 -","- Ni8 Ti6 -","- Ni8 Ti6 -","","","LC5049","Tirry, Wim; Schryvers, Dominique; Jorissen, Kevin; Lamoen, Dirk","Electron-diffraction structure refinement of Ni~4~Ti~3~ precipitates in Ni~52~Ti~48~","Acta Crystallographica Section B","2006","62","6","966","971","10.1107/S0108768106036457","","","0.0196875","monochromatic","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100705","6.8156","0.00007","8.85137","0.00009","8.88007","0.0001","79.8337","0.0008","90.0987","0.0009","90.3634","0.0009","527.29","0.01","298","","","","","","","","","","","3","P -1","-P 1","2","","","","- D9 Ni2 Zr4 -","- D9 Ni2 Zr4 -","- D36 Ni8 Zr16 -","4","2","LM5003","Sørby, Magnus H.; Fjellvåg, Helmer; Hauback, Bjørn C.; Gunnaes, Anette E.; Løvvik, Ole Martin","The crystal structure of Zr~2~NiD~4.5~","Acta Crystallographica Section B","2006","62","6","972","978","10.1107/S010876810603028X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100706","10.3474","","7.0763","","16.8321","","90","","90","","90","","1232.47","","","","298","","","","","","","","","4","Xmcm(0\b0)s0s","","","hexamethylenetetramine resorcinol","","","- C12 H18 N4 O2 -","","","4","","SN5041","Rodriguez, Soraya MAria Belluga; Palatinus, Lukas; Chapuis, Gervais","Growth-induced incommensurability observed in the organic co-crystal hexamethylenetetramine resorcinol","Acta Crystallographica Section B","2006","62","6","1043","1050","10.1107/S0108768106030382","","","0.71069","MoKα","","0.0932","0.0435","","","0.0605","0.0716","","","","","","1.66","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100707","10.346","0.004","5.0294","0.0017","13.478","0.005","90","","112.21","0.02","90","","649.3","0.4","273","","273","","","","5930000","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.71073","MoKα","","0.1042","0.0564","","0.1745","0.1419","0.1745","","","","","","0.9148","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100708","10.1833","0.0016","4.9766","0.0003","13.0109","0.0015","90","","111.938","0.01","90","","611.62","0.13","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0705","0.0485","","0.1359","0.1095","0.1359","","","","","","0.7929","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100709","9.851","0.003","4.9325","0.0007","12.286","0.003","90","","111.09","0.02","90","","557","0.2","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0597","0.0399","","0.1009","0.0823","0.1009","","","","","","0.8872","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100710","9.7148","0.0016","4.9322","0.0003","12.0145","0.0016","90","","110.607","0.011","90","","538.84","0.12","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0524","0.042","","0.107","0.0932","0.107","","","","","","0.8746","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100711","9.5728","0.0015","4.9342","0.0003","11.7537","0.0015","90","","110.064","0.01","90","","521.48","0.11","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0634","0.0442","","0.1117","0.091","0.1117","","","","","","0.9074","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100712","9.513","0.002","4.9319","0.0004","11.63","0.002","90","","109.859","0.014","90","","513.2","0.15","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0529","0.0406","","0.0937","0.0816","0.0937","","","","","","0.9435","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100713","7.677","0.003","5.7731","0.0008","12.159","0.003","90","","110.62","0.02","90","","504.4","0.3","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.1534","0.1253","","0.2752","0.2513","0.2752","","","","","","0.8169","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100714","3.7615","0.0006","5.6996","0.0012","5.9065","0.0008","110.8","0.015","91.164","0.012","91.443","0.015","118.28","0.04","90","2","","","","","","","","","","3","P -1","-P 1","2","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C6 H5 O2 -","1","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0361","","","","0.1055","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100715","3.8362","0.0002","5.998","0.0003","11.5007","0.0006","90","","108.79","0.001","90","","250.52","0.02","293","2","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C12 H10 O4 -","2","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0387","","","","0.106","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100716","3.77","0.003","5.98","0.003","11.458","0.014","90","","109.99","0.08","90","","242.8","0.4","90","2","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C12 H10 O4 -","2","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54184","CuKα","","","0.0466","","","","0.131","","","","","","1.087","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100717","3.8291","0.0002","5.7546","0.0003","5.9771","0.0002","111.121","0.003","89.936","0.004","92.453","0.004","122.73","0.01","293","2","","","","","","","","","","3","P -1","-P 1","2","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C6 H5 O2 -","1","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0431","","","","0.1239","","","","","","1.036","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100718","10.8125","0.0001","10.7232","0.0001","10.6883","0.0001","90","","95.746","0.001","90","","1233.02","0.02","100","","5","","","","","","","","","1","P 1 21 1","P 2yb","4","cyclo-octasulfur","sulfur","","- S8 -","- S8 -","- S48 -","6","3","WS5045","W. I. F. David; R. M. Ibberson; S. F. J. Cox; P. T. Wood","Order-disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction","Acta Crystallographica, Section B","2006","62","6","953","959","10.1107/S0108768106039309","","neutron","","time-of-flightneutron","","","","","","","","","","3.19","","","","","","","has coordinates,has disorder","293657","2024-08-03","08:33:58",""
"2100719","12.484","0.0004","12.484","0.0004","3.9742","0.0003","90","","90","","90","","619.38","0.05","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.67 Nb2 O6 Sr0.33 -","- Ba0.66832 Nb2 O6 Sr0.33192 -","- Ba3.3416 Nb10 O30 Sr1.6596 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.033","0.027","","","0.0629","0.0646","","","","","","1.122","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100720","12.4844","0.0005","12.4844","0.0005","3.9572","0.0003","90","","90","","90","","616.77","0.06","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.52 Nb2 O6 Sr0.48 -","- Ba0.52 Nb2 O6 Sr0.48016 -","- Ba2.6 Nb10 O30 Sr2.4008 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0541","0.0299","","","0.0506","0.0545","","","","","","1.004","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100721","12.4575","0.0007","12.4575","0.0007","3.9382","0.0003","90","","90","","90","","611.17","0.07","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.39 Nb2 O6 Sr0.61 -","- Ba0.39016 Nb2 O6 Sr0.61016 -","- Ba1.9508 Nb10 O30 Sr3.0508 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0492","0.033","","","0.072","0.0758","","","","","","1.14","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100722","12.4179","0.0009","12.4179","0.0009","3.9074","0.0005","90","","90","","90","","602.54","0.1","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.14 Nb2 O6 Sr0.86 -","- Ba0.14256 Nb2 O6 Sr0.85748 -","- Ba0.7128 Nb10 O30 Sr4.2874 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0848","0.0451","","","0.0834","0.0913","","","","","","0.957","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100723","13.18949","0.00015","7.62045","0.00005","11.71698","0.00009","90","","112.278","0.0007","90","","1089.76","0.017","299","","299","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","bariummetagermanate","","","- Ba Ge O3 -","- Ba Ge O3 -","- Ba12 Ge12 O36 -","12","1.5","WS5051","Toebbens, Daniel M.; Kahlenberg, Volker; Gspan, Christian; Kothleitner, Gerhard","Atomic and domain structure of the low-temperature phase of barium metagermanate (BaGeO~3~)","Acta Crystallographica Section B","2006","62","6","1002","1009","10.1107/S0108768106039140","","","1.54056","","","","","","","","","","","1.83","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100724","10.1564","0.0015","11.0323","0.0013","11.9157","0.0012","77.841","0.01","65.935","0.009","76.633","0.011","1175.8","0.3","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C42 H48 As2 F12 O12 -","- C42 H48 As2 F12 O12 -","- C42 H48 As2 F12 O12 -","1","0.5","AB0185","Olovsson, G.; Olovsson, I.","Structure of the organic semiconducting radical cation salt tris(2,3,6,7-tetramethoxynaphthalene) bis(hexafluoroarsenate)","Acta Crystallographica Section B","1991","47","3","355","362","10.1107/S010876819100040X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100725","9.615","0.001","9.615","0.001","11.362","0.003","90","","90","","90","","1050.4","0.3","","","","","","","","","","","","3","P 4/m n c","","","","","","- Mo8 O24 Pb3 -","- Mo8 O8 Pb2 -","- Mo16 O16 Pb4 -","2","0.125","CR0294","Wang, S.-L.; Yeh, J.-Y.","Pb^2+^ cation ordering in Pb~3~(Mo~4~O~6~)~4~","Acta Crystallographica Section B","1991","47","4","446","451","10.1107/S0108768191001672","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100726","9.615","0.001","9.615","0.001","11.362","0.003","90","","90","","90","","1050.4","0.3","","","","","","","","","","","","3","P 4/m n c","","","","","","- Mo16 O24 Pb3 -","- Mo16 O24 Pb7 -","- Mo32 O48 Pb14 -","2","0.125","CR0294","Wang, S.-L.; Yeh, J.-Y.","Pb^2+^ cation ordering in Pb~3~(Mo~4~O~6~)~4~","Acta Crystallographica Section B","1991","47","4","446","451","10.1107/S0108768191001672","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100727","5.5929","0.0004","5.5929","0.0004","22.526","0.004","90","","90","","120","","704.63","0.14","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Al11 Na O17 -","- Al17 Na4 O20 -","- Al34 Na8 O40 -","2","0.0833333","AB0141","Edström, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na^+^ →Cd^2+^ ion-exchange process in Na^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203311","2020-10-21","18:00:00",""
"2100728","5.5921","0.0009","5.5921","0.0009","22.526","0.007","90","","90","","120","","610.05","","","","","","","","","","","","","4","P63/mmc","","","","","","- Al11 Cd0.11 Na O17.11 -","- Al17 Cd3 Na4 O20 -","- Al34 Cd6 Na8 O40 -","2","","AB0141","Edström, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na^+^ →Cd^2+^ ion-exchange process in Na^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203311","2020-10-21","18:00:00",""
"2100729","5.5906","0.0003","5.5906","0.0003","22.519","0.003","90","","90","","120","","609.53","","","","","","","","","","","","","4","P63/mmc","-P 6c 2c","","","","","- Al11 Cd0.225 Na0.77 O17.11 -","- Al17 Cd3 Na4 O20 -","- Al34 Cd6 Na8 O40 -","2","","AB0141","Edström, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na^+^ →Cd^2+^ ion-exchange process in Na^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100730","5.5869","0.0004","5.5869","0.0004","22.37","0.004","90","","90","","120","","698.24","0.14","","","","","","","","","","","","3","P 63/m m c","-P 6C 2C","","","","","- Al11 Cd0.61 O17.11 -","- Al17 Cd18 O22 -","- Al34 Cd36 O44 -","2","0.0833333","AB0141","Edström, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na^+^ →Cd^2+^ ion-exchange process in Na^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203311","2020-10-21","18:00:00",""
"2100731","5.5914","0.0003","5.5914","0.0003","22.43","0.004","90","","90","","120","","701.25","0.14","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 O17.11 -","- Ag9 Al17 O20 -","- Ag18 Al34 O40 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100732","5.6032","0.0002","5.6032","0.0002","22.504","0.003","90","","90","","120","","706.53","0.1","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 Cd O17.11 -","- Ag9 Al17 Cd3 O22 -","- Ag18 Al34 Cd6 O44 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100733","5.5959","0.0001","5.5959","0.0001","22.458","0.001","90","","90","","120","","703.25","0.04","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 Cd O17.11 -","- Ag9 Al17 Cd3 O22 -","- Ag18 Al34 Cd6 O44 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100734","5.5896","0.0001","5.5896","0.0001","22.434","0.008","90","","90","","120","","700.9","0.3","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 Cd O17.11 -","- Ag3 Al17 Cd3 O22 -","- Ag6 Al34 Cd6 O44 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100735","5.59","0.0007","5.59","0.0007","22.396","0.006","90","","90","","120","","699.8","0.2","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 Cd O17.11 -","- Ag3 Al17 Cd9 O22 -","- Ag6 Al34 Cd18 O44 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100736","8.894","0.0009","5.4978","0.0006","4.8582","0.0006","90","","90","","90","","237.55","0.05","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.1 N1.96 O1.1 Si1.9 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100737","8.8967","0.0008","5.4947","0.0004","4.8581","0.0004","90","","90","","90","","237.49","0.03","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.16 N1.84 O1.16 Si1.84 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100738","8.9038","0.0008","5.4997","0.0004","4.8574","0.0004","90","","90","","90","","237.86","0.03","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.24 N1.76 O1.24 Si1.76 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100739","8.9161","0.0013","5.4956","0.0007","4.8574","0.0005","90","","90","","90","","238.01","0.05","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.3 N1.7 O1.3 Si1.7 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100740","8.9239","0.0008","5.4982","0.0005","4.8599","0.0003","90","","90","","90","","238.45","0.03","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.4 N1.6 O1.4 Si1.6 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100741","23.84","0.005","23.84","0.005","23.227","0.006","90","","90","","90","","13201","5","","","","","","","","","","","","3","P 4 21 2","P 4ab 2ab","","","","","- C51 H122 O58 -","- C48 H38.6667 O72.6667 -","- C288 H232 O436 -","6","0.75","HA0027","Ding, J.; Steiner, T.; Saenger, W.","Structure of the γ-cyclodextrin‒1-propanol‒17H~2~O inclusion complex","Acta Crystallographica Section B","1991","47","5","731","738","10.1107/S0108768191003373","","","1.54182","Cu","","","","","","","","","","","","","","","","","has coordinates","191105","2020-10-21","18:00:00",""
"2100742","23.8093","0.0005","23.8093","0.0005","23.2069","0.0005","90","","90","","90","","13155.6","0.5","","","","","","","","","","","","3","P 4 21 2","P 4ab 2ab","","","","","- C51 H122 O58 -","- C48 H38.6667 O71.6667 -","- C288 H232 O430 -","6","0.75","HA0027","Ding, J.; Steiner, T.; Saenger, W.","Structure of the γ-cyclodextrin‒1-propanol‒17H~2~O inclusion complex","Acta Crystallographica Section B","1991","47","5","731","738","10.1107/S0108768191003373","","","1.54182","Cu","","","","","","","","","","","","","","","","","has coordinates","191105","2020-10-21","18:00:00",""
"2100743","6.63","0.01","21.39","0.02","6.06","0.01","90","","120","0.1","90","","744","2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C4 H8 N4 O4 -","- C4 H8 N4 O4 -","- C16 H32 N16 O16 -","4","1","LI0078","Pickering, M.; Rylance, J.; Small, R. W. H.; Stubley, D.","The ordered and disordered phases of three unsymmetrical cyclic nitramines: (I), 1,3-dinitro-1,3-diazacyclohexane; (II), 1,3-dinitro-1,3-diazacycloheptane; (III), 1,5-dinitro-3-nitroso-1,3,5-triazacycloheptane","Acta Crystallographica Section B","1991","47","5","782","789","10.1107/S0108768191006420","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100744","8.738","0.008","11.2","0.01","8.383","0.007","90","","90.1","0.1","90","","820.4","1.3","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C5 H10 N4 O4 -","- C5 H10 N4 O4 -","- C20 H40 N16 O16 -","4","1","LI0078","Pickering, M.; Rylance, J.; Small, R. W. H.; Stubley, D.","The ordered and disordered phases of three unsymmetrical cyclic nitramines: (I), 1,3-dinitro-1,3-diazacyclohexane; (II), 1,3-dinitro-1,3-diazacycloheptane; (III), 1,5-dinitro-3-nitroso-1,3,5-triazacycloheptane","Acta Crystallographica Section B","1991","47","5","782","789","10.1107/S0108768191006420","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100745","11.3","0.01","6.34","0.01","12.23","0.01","90","","102.4","0.1","90","","855.7","1.7","","","","","","","","","","","","4","P 1 c 1","P -2yc","","","","","- C4 H8 N6 O5 -","- C4 H8 N6 O5 -","- C16 H32 N24 O20 -","4","2","LI0078","Pickering, M.; Rylance, J.; Small, R. W. H.; Stubley, D.","The ordered and disordered phases of three unsymmetrical cyclic nitramines: (I), 1,3-dinitro-1,3-diazacyclohexane; (II), 1,3-dinitro-1,3-diazacycloheptane; (III), 1,5-dinitro-3-nitroso-1,3,5-triazacycloheptane","Acta Crystallographica Section B","1991","47","5","782","789","10.1107/S0108768191006420","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100746","14.489","0.009","4.763","0.004","19.156","0.016","90","","120.76","0.04","90","","1136","1.6","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C32 H16 Co N8 -","- C32 H16 Co N8 -","- C64 H32 Co2 N16 -","2","0.5","AL0479","Reynolds, P. A.; Figgis, B. N.; Kucharski, E. S.; Mason, S. A.","Neutron diffraction at 115 K to 1.09 Å^{‒^1} from cobalt phthalocyanine","Acta Crystallographica Section B","1991","47","6","899","904","10.1107/S0108768191009230","","neutron","0.753","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100747","10.048","0.008","5.382","0.002","17.525","0.013","90","","95.63","0.04","90","","943.2","1.1","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","1","HA0069","Kojić-Prodić, B.; Nigović, B.; Tomić, S.; Ilić, N.; Magnus, V.; Giba, Z.; Konjević, R.; Duax, W. L.","Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of the plant hormone indole-3-acetic acid","Acta Crystallographica Section B","1991","47","6","1010","1019","10.1107/S0108768191008996","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100748","41.986","0.013","7.954","0.002","6.347","0.002","90","","97.45","0.02","90","","2101.7","1.1","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C12 H13 N O2 -","- C12 H13 N O2 -","- C96 H104 N8 O16 -","8","1","HA0069","Kojić-Prodić, B.; Nigović, B.; Tomić, S.; Ilić, N.; Magnus, V.; Giba, Z.; Konjević, R.; Duax, W. L.","Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of the plant hormone indole-3-acetic acid","Acta Crystallographica Section B","1991","47","6","1010","1019","10.1107/S0108768191008996","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100749","6.281","0.002","8.022","0.001","23.205","0.006","90","","91.26","0.01","90","","1168.9","0.5","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C13 H15 N O2 -","- C13 H15 N O2 -","- C52 H60 N4 O8 -","4","1","HA0069","Kojić-Prodić, B.; Nigović, B.; Tomić, S.; Ilić, N.; Magnus, V.; Giba, Z.; Konjević, R.; Duax, W. L.","Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of the plant hormone indole-3-acetic acid","Acta Crystallographica Section B","1991","47","6","1010","1019","10.1107/S0108768191008996","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100750","6.332","0.006","8.116","0.004","24.92","0.02","90","","93.33","0.04","90","","1278.5","1.7","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C14 H17 N O2 -","- C14 H17 N O2 -","- C56 H68 N4 O8 -","4","1","HA0069","Kojić-Prodić, B.; Nigović, B.; Tomić, S.; Ilić, N.; Magnus, V.; Giba, Z.; Konjević, R.; Duax, W. L.","Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of the plant hormone indole-3-acetic acid","Acta Crystallographica Section B","1991","47","6","1010","1019","10.1107/S0108768191008996","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100751","3.9993","0.0005","3.9993","0.0005","17.283","0.002","90","","90","","90","","276.43","0.06","","","","","","","","","","","","2","I 4/m m m","-I 4 2","","","","","- Al3 Zr -","- Al3 Zr -","- Al12 Zr4 -","4","0.125","AB0236","Ma, Y.; Rømming, C.; Lebech, B.; Gjønnes, J.; Taftø, J.","Structure refinement of Al~3~Zr using single-crystal X-ray diffraction, powder neutron diffraction and CBED","Acta Crystallographica Section B","1992","48","1","11","16","10.1107/S0108768191010467","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100752","4.0065","0.0004","4.0065","0.0004","17.284","0.003","90","","90","","90","","277.44","0.06","","","","","","","","","","","","2","I 4/m m m","-I 4 2","","","","","- Al3 Zr -","- Al3 Zr -","- Al12 Zr4 -","4","0.125","AB0236","Ma, Y.; Rømming, C.; Lebech, B.; Gjønnes, J.; Taftø, J.","Structure refinement of Al~3~Zr using single-crystal X-ray diffraction, powder neutron diffraction and CBED","Acta Crystallographica Section B","1992","48","1","11","16","10.1107/S0108768191010467","","neutron","1.0867","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100753","7.4013","0.0004","8.7563","0.0005","17.392","0.001","90","","90","","90","","1127.14","0.11","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C10 H15 N3 O4 -","- C10 H15 N3 O4 -","- C40 H60 N12 O16 -","4","1","GE0271","De Winter, H. L.; De Ranter, C. J.; Blaton, N. M.; Peeters, O. M.; Van Aerschot, A.; Herdewijn, P.","1-(2,3-Dideoxy-<i>erythro</i>-β-<small>D</small>-hexopyranosyl)cytosine: an example of the conformational and stacking properties of pyranosyl pyrimidine nucleosides. A crystallographic and computational approach","Acta Crystallographica Section B","1992","48","1","95","103","10.1107/S0108768191010546","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100754","4.293","0.005","4.84","0.01","27.35","0.09","85.3","0.3","68.2","0.1","72.6","0.1","503","2","","","","","","","","","","","","2","P -1","-P 1","2","","","","- C20 H42 -","- C20 H42 -","- C20 H42 -","1","0.5","LI0091","Nyburg, S. C.; Gerson, A. R.","Crystallography of the even <i>n</i>-alkanes: structure of C~20~H~42~","Acta Crystallographica Section B","1992","48","1","103","106","10.1107/S0108768191011059","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100756","9.048","0.001","7.987","0.002","9.911","0.001","90","","92.13","0.01","90","","715.7","0.2","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Ba H2 I2 O7 -","- Ba H2 I2 O7 -","- Ba4 H8 I8 O28 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","neutron","1.27","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100757","9.022","0.005","7.937","0.004","9.867","0.006","90","","92.18","0.05","90","","706","0.7","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Ba H2 I2 O7 -","- Ba H2 I2 O8 -","- Ba4 H8 I8 O32 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100758","8.811","0.001","7.744","0.001","9.131","0.001","90","","93.13","0.01","90","","622.1","0.1","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Cl2 H2 O7 Pb -","- Cl2 H2 O7 Pb -","- Cl8 H8 O28 Pb4 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","neutron","1.238","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100759","8.811","0.001","7.744","0.001","9.131","0.001","90","","93.13","0.01","90","","622.1","0.1","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Cl2 H2 O7 Pb -","- Cl2 H2 O7 Pb -","- Cl8 H8 O28 Pb4 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","neutron","1.238","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100760","8.755","0.001","7.697","0.001","9.13","0.001","90","","93.45","0.01","90","","614.13","0.13","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Cl2 H2 O7 Pb -","- Cl2 H2 O7 Pb -","- Cl8 H8 O28 Pb4 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","neutron","1.215","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100761","9.399","0.002","12.673","0.002","6.071","0.001","90","","107.13","0.01","90","","691.1","0.2","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- Cu D20 N2 O14 S2 -","- Cu D20 N2 O14 S2 -","- Cu2 D40 N4 O28 S4 -","2","0.5","AL0504","Figgis, B. N.; Khor, L.; Kucharski, E. S.; Reynolds, P. A.","Charge density around a Jahn-Teller-distorted site: (ND~4~)~2~Cu(SO~4~)~2~.6D~2~O at 85 K","Acta Crystallographica Section B","1992","48","2","144","151","10.1107/S010876819101323X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208452","2020-10-21","18:00:00",""
"2100762","14.146","0.006","14.146","0.006","11.91","0.008","90","","90","","90","","2383","2","","","","","","","","","","","","4","I -4","","","","","","- C11 H19 Br O -","- C11 H19 Br O -","- C88 H152 Br8 O8 -","8","1","AL0506","Fallon, G. D.; Gatehouse, B. M.; Middleton, S.; Vanni, S. P.","Structure of the bromohydrin of an octahydronaphthalene derivative","Acta Crystallographica Section B","1992","48","2","227","230","10.1107/S0108768191013812","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100763","8.933","0.002","11.71","0.003","18.934","0.004","90","","90","","90","","1980.6","0.8","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C20 H28 Cl N S -","- C20 H28 Cl N S -","- C80 H112 Cl4 N4 S4 -","4","1","CR0350","Karle, J. M.; Karle, I. L.; Gordon, R. K.; Chiang, P. K.","Relationship of three-dimensional structure of muscarinic antagonists to antimuscarinic activity: structure of thiodeacylaprophen hydrochloride","Acta Crystallographica Section B","1992","48","2","208","213","10.1107/S0108768191013149","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100764","10.36","0.005","12.169","0.005","12.488","0.004","95.14","0.1","108.49","0.12","114.69","0.05","1310.8","1.9","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H19 N O2 -","- C15 H19 N O2 -","- C60 H76 N4 O8 -","4","2","GE0284","Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Gregoire, B.; Mouaddib, A.; Caubère, P.","Synthesis and structure of new bronchospasmolytic agents. I","Acta Crystallographica Section B","1992","48","2","178","185","10.1107/S0108768191011771","","","1.54056","Cu","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100765","10.063","0.009","19.398","0.005","8.67","0.005","90","","110.56","0.01","90","","1584.6","1.7","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H27 N O3 -","- C17 H27 N O3 -","- C68 H108 N4 O12 -","4","1","GE0284","Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Gregoire, B.; Mouaddib, A.; Caubère, P.","Synthesis and structure of new bronchospasmolytic agents. I","Acta Crystallographica Section B","1992","48","2","178","185","10.1107/S0108768191011771","","","0.7093","Mo","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2100766","4.933","0.002","9.409","0.001","22.865","0.004","90","","94.16","0.02","90","","1058.5","0.5","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 N4 O2 -","- C9 H12 N4 O2 -","- C36 H48 N16 O8 -","4","1","LI0113","Neidle, S.; Wilman, D. E. V.","X-ray studies on anti-tumour triazenes. Structures of 1-(4-carbamoylphenyl)-3,3-dimethyltriazene 1-oxide and 3,3-dimethyl-1-(4-nitrophenyl)triazene","Acta Crystallographica Section B","1992","48","2","213","217","10.1107/S0108768191013599","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2100767","5.966","0.001","7.681","0.001","10.483","0.001","103.29","0.01","93.08","0.01","94.61","0.01","464.71","0.11","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H10 N4 O2 -","- C8 H10 N4 O2 -","- C16 H20 N8 O4 -","2","1","LI0113","Neidle, S.; Wilman, D. E. V.","X-ray studies on anti-tumour triazenes. Structures of 1-(4-carbamoylphenyl)-3,3-dimethyltriazene 1-oxide and 3,3-dimethyl-1-(4-nitrophenyl)triazene","Acta Crystallographica Section B","1992","48","2","213","217","10.1107/S0108768191013599","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100768","10.894","0.002","10.013","0.001","43.237","0.006","90","","90","","90","","4716","1","","","","","","","","","","","","6","P 21 c a","","","","","","- C5 H15 Ca Cl2 N O4 -","- C H2 Ca0.25 Cl0.25 N0.25 O0.75 -","- C16 H32 Ca4 Cl4 N4 O12 -","16","4","AL0497","Ezpeleta, J. M.; Zúñiga, F. J.; Pérez-Mato, J. M.; Paciorek, W. A.; Breczewski, T.","Structural analysis of the fourfold phase of betaine calcium chloride dihydrate at 90 K","Acta Crystallographica Section B","1992","48","3","261","269","10.1107/S0108768191013472","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100769","10.894","0.002","10.013","0.001","43.237","0.006","90","","90","","90","","4716","1","","","","","","","","","","","","6","P 21 c a","","","","","","- C5 H15 Ca Cl2 N O4 -","- C5 H14.75 Ca Cl2 N O4 -","- C80 H236 Ca16 Cl32 N16 O64 -","16","4","AL0497","Ezpeleta, J. M.; Zúñiga, F. J.; Pérez-Mato, J. M.; Paciorek, W. A.; Breczewski, T.","Structural analysis of the fourfold phase of betaine calcium chloride dihydrate at 90 K","Acta Crystallographica Section B","1992","48","3","261","269","10.1107/S0108768191013472","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100770","15.283","0.002","11.716","0.002","10.783","0.001","90","","91.37","0.01","90","","1930.2","0.5","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C42 H32 Cu2 O6 -","- C42 H32 Cu2 O12 -","- C84 H64 Cu4 O24 -","2","0.5","AS0548","Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.","Magneto-structural correlation in dimeric copper(II) benzoates","Acta Crystallographica Section B","1992","48","3","253","261","10.1107/S0108768191012697","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100771","17.326","0.002","10.554","0.001","10.655","0.002","90","","95.56","0.01","90","","1939.2","0.5","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C40 H34 Cu2 N2 O8 -","- C40 H34 Cu2 N2 O8 -","- C80 H68 Cu4 N4 O16 -","2","0.5","AS0548","Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.","Magneto-structural correlation in dimeric copper(II) benzoates","Acta Crystallographica Section B","1992","48","3","253","261","10.1107/S0108768191012697","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100772","10.684","0.003","10.78","0.002","10.207","0.002","92.55","0.02","109.78","0.03","68.44","0.02","1024.5","0.5","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C48 H38 Cu2 N2 O8 -","- C48 H38 Cu2 N2 O8 -","- C48 H38 Cu2 N2 O8 -","1","0.5","AS0548","Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.","Magneto-structural correlation in dimeric copper(II) benzoates","Acta Crystallographica Section B","1992","48","3","253","261","10.1107/S0108768191012697","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100773","18.029","0.003","20.427","0.002","11.673","0.003","90","","97.76","0.02","90","","4259.5","1.4","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H38 Cu2 N2 O4 -","- C48 H38 Cu2 N2 O8 -","- C192 H152 Cu8 N8 O32 -","4","1","AS0548","Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.","Magneto-structural correlation in dimeric copper(II) benzoates","Acta Crystallographica Section B","1992","48","3","253","261","10.1107/S0108768191012697","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100774","10.657","0.002","11.047","0.002","10.64","0.002","97.79","0.01","115.08","0.01","69.13","0.01","1059.9","0.4","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C46 H30 Cl4 Cu2 N2 O8 -","- C46 H30 Cl4 Cu2 N2 O8 -","- C46 H30 Cl4 Cu2 N2 O8 -","1","0.5","AS0548","Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.","Magneto-structural correlation in dimeric copper(II) benzoates","Acta Crystallographica Section B","1992","48","3","253","261","10.1107/S0108768191012697","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100775","12.922","0.002","22.122","0.002","10.898","0.001","90","","99.42","0.01","90","","3073.3","0.6","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C60 H60 Cu2 N16 O16 -","- C60 H60 Cu2 N16 O16 -","- C120 H120 Cu4 N32 O32 -","2","0.5","AS0548","Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.","Magneto-structural correlation in dimeric copper(II) benzoates","Acta Crystallographica Section B","1992","48","3","253","261","10.1107/S0108768191012697","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100776","10.461","0.004","10.942","0.004","21.799","0.008","90","","96.97","0.03","90","","2476.8","1.6","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","","","","","- C9.5 H12 N Na O5.5 S -","- C9.5 N Na O5.5 S -","- C76 N8 Na8 O44 S8 -","8","2","BX0565","Rudert, R.; Buschmann, J.; Luger, P.; Trummlitz, G.","Structures of 4-methoxy-, 5-chloro-, 5-nitro- and 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)","Acta Crystallographica Section B","1992","48","3","269","275","10.1107/S0108768191014738","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2100777","4.71","0.001","29.686","0.007","6.982","0.002","90","","92.19","0.02","90","","975.5","0.4","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C7 H5 Cl N Na O4 S -","- C7 Cl N Na O4 S -","- C28 Cl4 N4 Na4 O16 S4 -","4","1","BX0565","Rudert, R.; Buschmann, J.; Luger, P.; Trummlitz, G.","Structures of 4-methoxy-, 5-chloro-, 5-nitro- and 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)","Acta Crystallographica Section B","1992","48","3","269","275","10.1107/S0108768191014738","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100778","15.559","0.004","6.788","0.004","4.753","0.002","90","","92.31","0.02","90","","501.6","0.4","","","","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C7 H5 N2 Na O6 S -","- C7 N2 Na O6 S -","- C14 N4 Na2 O12 S2 -","2","1","BX0565","Rudert, R.; Buschmann, J.; Luger, P.; Trummlitz, G.","Structures of 4-methoxy-, 5-chloro-, 5-nitro- and 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)","Acta Crystallographica Section B","1992","48","3","269","275","10.1107/S0108768191014738","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2100779","12.827","0.005","7.276","0.003","7.616","0.004","72.69","0.04","74.33","0.04","75.29","0.03","641.6","0.5","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C7 H11 N2 Na O9 S -","- C7 N2 Na O11 S -","- C14 N4 Na2 O22 S2 -","2","1","BX0565","Rudert, R.; Buschmann, J.; Luger, P.; Trummlitz, G.","Structures of 4-methoxy-, 5-chloro-, 5-nitro- and 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)","Acta Crystallographica Section B","1992","48","3","269","275","10.1107/S0108768191014738","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100780","9.114","0.002","23.933","0.004","11.034","0.004","90","","90","","90","","2406.8","1.1","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","","","","","- C13 H14 N2 O3 -","- C13 H14 N2 O3 -","- C104 H112 N16 O24 -","8","1","LI0111","Nigović, B.; Kojić-Prodić, B.; Puntarec, V.; Schagen, J. D.","Structures of three biologically active conjugates of ω-amino acids and plant growth hormone (auxin)","Acta Crystallographica Section B","1992","48","3","297","302","10.1107/S0108768191014155","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100781","5.072","0.001","10.307","0.003","24.856","0.004","90","","90","","90","","1299.4","0.5","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 N2 O3 -","- C14 H16 N2 O3 -","- C56 H64 N8 O12 -","4","1","LI0111","Nigović, B.; Kojić-Prodić, B.; Puntarec, V.; Schagen, J. D.","Structures of three biologically active conjugates of ω-amino acids and plant growth hormone (auxin)","Acta Crystallographica Section B","1992","48","3","297","302","10.1107/S0108768191014155","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208466","2020-10-21","18:00:00",""
"2100782","9.058","0.003","9.693","0.005","9.843","0.005","102.07","0.06","104.36","0.05","107.02","0.07","762.6","0.8","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H20 N2 O3 -","- C16 H20 N2 O3 -","- C32 H40 N4 O6 -","2","1","LI0111","Nigović, B.; Kojić-Prodić, B.; Puntarec, V.; Schagen, J. D.","Structures of three biologically active conjugates of ω-amino acids and plant growth hormone (auxin)","Acta Crystallographica Section B","1992","48","3","297","302","10.1107/S0108768191014155","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100783","9.721","0.007","11.127","0.006","16.552","0.008","76.9","0.05","81.52","0.05","62.88","0.05","1550","1.7","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C44 H32 N4 Pt S32 -","- C44 H32 N4 Pt S32 -","- C44 H32 N4 Pt S32 -","1","0.5","PA0242","Fettouhi, M.; Ouahab, L.; Grandjean, D.; Toupet, L.","Structure at 293 and 135 K of β-tetrakis[bis(ethylenedithio)tetrathiafulvalene] tetracyanoplatinate(II): β-[BEDT-TTF]~4~[Pt(CN)~4~]","Acta Crystallographica Section B","1992","48","3","275","280","10.1107/S0108768191013769","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100784","9.693","0.004","10.89","0.004","16.521","0.005","77.12","0.03","81.84","0.04","62.7","0.03","1509.1","1","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C44 H32 N4 Pt S32 -","- C44 H32 N4 Pt S32 -","- C44 H32 N4 Pt S32 -","1","0.5","PA0242","Fettouhi, M.; Ouahab, L.; Grandjean, D.; Toupet, L.","Structure at 293 and 135 K of β-tetrakis[bis(ethylenedithio)tetrathiafulvalene] tetracyanoplatinate(II): β-[BEDT-TTF]~4~[Pt(CN)~4~]","Acta Crystallographica Section B","1992","48","3","275","280","10.1107/S0108768191013769","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100785","22.086","0.003","22.086","0.003","9.463","0.003","90","","90","","90","","4616","2","","","","","","","","","","","","3","I 41/a","-I 4ad","","","","","- C12 H8 O4 -","- C12 H8 O4 -","- C192 H128 O64 -","16","","ST0547","Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.","1,2-Naphthalenedicarboxylic acid: structures of channel clathrates and an unsolvated crystalline phase","Acta Crystallographica Section B","1992","48","3","290","297","10.1107/S0108768191013654","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100786","9.027","0.001","9.234","0.001","7.256","0.001","106.08","0.01","90.79","0.01","111.8","0.01","534.97","0.12","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C12 H8 O4 -","- C12 H8 O4 -","- C24 H16 O8 -","2","1","ST0547","Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.","1,2-Naphthalenedicarboxylic acid: structures of channel clathrates and an unsolvated crystalline phase","Acta Crystallographica Section B","1992","48","3","290","297","10.1107/S0108768191013654","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100787","14.474","0.002","21.953","0.002","8.203","0.001","90","","90","","90","","2606.5","0.5","","","","","","","","","","","","5","P n 21 a","","","","","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","AB0256","Caria, M. R.; Mohamed, R.","Positive indentification of two orthorhombic polymorphs of sulfamerazine (C~11~H~12~N~4~O~2~S), their thermal analyses and structural comparison","Acta Crystallographica Section B","1992","48","4","492","498","10.1107/S0108768192000910","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100788","5.5306","0.0005","5.5344","0.0005","24.984","0.002","90","","90","","90","","764.72","0.12","","","","","","","","","","","","4","A 21 a m","p -2 2a","","","","","- Bi2 O9 Sr Ta2 -","- Bi2 O9 Sr Ta2 -","- Bi8 O36 Sr4 Ta8 -","4","0.5","AL0520","Rae, A. D.; Thompson, J. G.; Withers, R. L.","Structure refinement of commensurately modulated bismuth strontium tantalate, Bi~2~SrTa~2~O~9~","Acta Crystallographica Section B","1992","48","4","418","428","10.1107/S0108768192001654","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100789","5.199","0.001","16.832","0.001","20.076","0.003","90","","90","","90","","1756.8","0.4","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C13 H28 N4 O8 -","- C13 H28 N4 O8 -","- C52 H112 N16 O32 -","4","1","AS0537","Ramaswamy, S.; Murthy, M. R. N.","Crystal and molecular structures of propanediamine complexed with <small>L</small>- and <small>DL</small>-glutamic acid: effect of chirality on propanediamine","Acta Crystallographica Section B","1992","48","4","488","492","10.1107/S010876819200065X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100790","15.219","0.002","5.169","0.001","22.457","0.004","90","","90","","90","","1766.6","0.5","","","","","","","","","","","","4","P n a 21","P 2c -2n","","","","","- C13 H28 N4 O8 -","- C13 H28 N4 O8 -","- C52 H112 N16 O32 -","4","1","AS0537","Ramaswamy, S.; Murthy, M. R. N.","Crystal and molecular structures of propanediamine complexed with <small>L</small>- and <small>DL</small>-glutamic acid: effect of chirality on propanediamine","Acta Crystallographica Section B","1992","48","4","488","492","10.1107/S010876819200065X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100791","9.2536","0.0001","9.2536","0.0001","16.7028","0.0005","90","","90","","120","","1238.63","0.04","","","","","","","","","","","","5","R -3","-R 3","","","","","- C12 H30 Cl3 Co N6 -","- C12 H30 Cl3 Co N6 -","- C36 H90 Cl9 Co3 N18 -","3","","AS0590","Morooka, M.; Ohba, S.; Toriumi, K.","Electron-density distribution in crystals of 1,4,7,10,13,16-hexaazacyclooctadecanecobalt(III) trichloride, <i>meso</i>-[Co(hexaen)]Cl~3~ at 106 K","Acta Crystallographica Section B","1992","48","4","459","463","10.1107/S0108768192002714","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100792","7.189","0.002","18.309","0.008","7.665","0.005","90","","92.36","0.014","90","","1008","0.8","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- H12 Mg2 O13 P2 -","- H12 Mg2 O13 P2 -","- H48 Mg8 O52 P8 -","4","1","CR0338","Souhassou, M.; Lecomte, C.; Blessing, R. H.","Crystal chemistry of Mg~2~P~2~O~7~.<i>n</i>H~2~O, <i>n</i> = 0, 2 and 6: magnesium-oxygen coordination and pyrophosphate ligation and conformation","Acta Crystallographica Section B","1992","48","4","370","376","10.1107/S0108768191014313","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100793","10.173","0.001","7.834","0.001","5.1374","0.0007","90","","90","","90","","409.43","0.09","","","","","","","","","","","","3","C m c m","-C 2c 2","","","","","- Al3 La Ni2 -","- Al3 La Ni2 -","- Al12 La4 Ni8 -","4","0.25","DU0308","Gladyshevskii, R. E.; Cenzual, K.; Parthé, E.","LaNi~2~Al~3~, a ternary substitution variant of the orthorhombic BaZn~5~ type","Acta Crystallographica Section B","1992","48","4","389","392","10.1107/S0108768192001502","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100794","5.3791","0.0006","5.3811","0.0009","24.589","0.003","90","","89.93","0.01","90","","711.74","0.17","","","","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","","","","- Bi2.08 Cu O6 Sr1.84 -","- Bi2 Cu O6 Sr2 -","- Bi8 Cu4 O24 Sr8 -","4","0.5","DU0333","Leligny, H.; Durcok, S.; Labbe, P.; Ledesert, M.; Raveau, B.","X-ray investigation of the incommensurate modulated structure of Bi~2.08~Sr~1.84~CuO~6{-~δ}","Acta Crystallographica Section B","1992","48","4","407","418","10.1107/S0108768192002143","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205831","2020-10-21","18:00:00",""
"2100795","6.162","0.003","11.096","0.002","6.826","0.002","90","","101.64","0.03","90","","457.1","0.3","","","","","","","","","","","","4","P 1 21/m 1","","","","","","- C9 H6 Mo O3 -","- C9 H6 Mo O3 -","- C18 H12 Mo2 O6 -","2","0.5","GE0298","Bürgi, H.-B.; Raselli, A.; Braga, D.; Grepioni, F.","Structure of (η^6^-C~6~H~6~)Mo(CO)~3~ at room temperature and 120 K: motion about equilibrium and far from equilibrium","Acta Crystallographica Section B","1992","48","4","428","437","10.1107/S0108768191014404","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100796","6.028","0.001","11.001","0.002","6.763","0.001","90","","100.79","0.01","90","","440.55","0.13","","","","","","","","","","","","4","P 1 21/m 1","","","","","","- C9 H6 Mo O3 -","- C9 H6 Mo O3 -","- C18 H12 Mo2 O6 -","2","0.5","GE0298","Bürgi, H.-B.; Raselli, A.; Braga, D.; Grepioni, F.","Structure of (η^6^-C~6~H~6~)Mo(CO)~3~ at room temperature and 120 K: motion about equilibrium and far from equilibrium","Acta Crystallographica Section B","1992","48","4","428","437","10.1107/S0108768191014404","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100797","13.264","0.002","6.682","0.002","10.7697","0.0009","90","","90","","90","","954.5","0.3","","","","","","","","","","","","4","P n a 21","","","","","","- As O5 Rb Ti -","- As2 O10 Rb2 Ti2 -","- As8 O40 Rb8 Ti8 -","4","1","HA0083","Thomas, P. A.; Mayo, S. C.; Watts, B. E.","Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~, RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of pseudosymmetry in crystals of the KTiOPO~4~ family","Acta Crystallographica Section B","1992","48","4","401","407","10.1107/S0108768192002465","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100798","12.962","0.002","6.479","0.002","10.691","0.003","90","","90","","90","","897.8","0.4","","","","","","","","","","","","5","P n a 21","","","","","","- As K O5 P Ti -","- As K2 O10 P Ti2 -","- As4 K8 O40 P4 Ti8 -","4","1","HA0083","Thomas, P. A.; Mayo, S. C.; Watts, B. E.","Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~, RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of pseudosymmetry in crystals of the KTiOPO~4~ family","Acta Crystallographica Section B","1992","48","4","401","407","10.1107/S0108768192002465","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100799","12.974","0.002","6.494","0.003","10.564","0.006","90","","90","","90","","890.1","0.7","","","","","","","","","","","","4","P n a 21","","","","","","- O5 P Rb Ti -","- O10 P2 Rb2 Ti2 -","- O40 P8 Rb8 Ti8 -","4","1","HA0083","Thomas, P. A.; Mayo, S. C.; Watts, B. E.","Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~, RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of pseudosymmetry in crystals of the KTiOPO~4~ family","Acta Crystallographica Section B","1992","48","4","401","407","10.1107/S0108768192002465","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100800","12.908","0.006","6.436","0.003","10.597","0.005","90","","90","","90","","880.4","0.7","","","","","","","","","","","","5","P n a 21","","","","","","- K O5 P Rb Ti -","- K O10 P2 Rb Ti2 -","- K4 O40 P8 Rb4 Ti8 -","4","1","HA0083","Thomas, P. A.; Mayo, S. C.; Watts, B. E.","Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~, RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of pseudosymmetry in crystals of the KTiOPO~4~ family","Acta Crystallographica Section B","1992","48","4","401","407","10.1107/S0108768192002465","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100801","11.879","0.001","16.754","0.001","12.637","0.001","96.824","0.003","116.169","0.003","87.313","0.004","2241.2","0.3","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C48 H65 P2 Re Si2 -","- C48 H65 P2 Re Si2 -","- C96 H130 P4 Re2 Si4 -","2","1","HA0088","Howard, J. A. K.; Keller, P. A.; Vogt, T.; Taylor, A. L.; Dix, N. D.; Spencer, J. L.","Low-temperature neutron diffraction study of [ReH~5~(PPh^<i>i^</i>Pr~2~)~2~(SiHPh~2~)~2~] and low-temperature X-ray diffraction study of [ReH~5~(PCyp~3~)~2~(SiH~2~Ph)~2~]","Acta Crystallographica Section B","1992","48","4","438","444","10.1107/S0108768191014428","","","1.3168","Ge","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100802","12.448","0.002","17.579","0.004","19.433","0.004","90","","90","","90","","4252.4","1.5","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C42 H73 P2 Re Si2 -","- C42 H68 P2 Re Si2 -","- C168 H272 P8 Re4 Si8 -","4","1","HA0088","Howard, J. A. K.; Keller, P. A.; Vogt, T.; Taylor, A. L.; Dix, N. D.; Spencer, J. L.","Low-temperature neutron diffraction study of [ReH~5~(PPh^<i>i^</i>Pr~2~)~2~(SiHPh~2~)~2~] and low-temperature X-ray diffraction study of [ReH~5~(PCyp~3~)~2~(SiH~2~Ph)~2~]","Acta Crystallographica Section B","1992","48","4","438","444","10.1107/S0108768191014428","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208466","2020-10-21","18:00:00",""
"2100803","11.154","0.003","12.685","0.002","12.713","0.002","100.68","0.01","113.58","0.01","104.5","0.02","1511.2","0.6","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C17 H19 Cl O -","- C17 H19 Cl O -","- C68 H76 Cl4 O4 -","4","2","LI0118","Venugopalan, P.; Venkatesan, K.","Solid-state photobehaviour and crystal packing of <i>o</i>-chlorobenzylidene-<small>DL</small>-piperitone: influence of molecular topology on photobehaviour","Acta Crystallographica Section B","1992","48","4","532","537","10.1107/S0108768192002167","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100804","3.86","0.001","3.86","0.001","11.813","0.004","90","","90","","90","","176.05","0.07","","","","","","","","","","","","4","P 4/m m m","-P 4 2","","","","","- Ba2 Cu3 O6 Y -","- Ba2 Cu3 O8 Y -","- Ba2 Cu3 O8 Y -","1","0.0625","OH0012","Sasaki, S.; Inoue, Z.; Iyi, N.; Takekawa, S.","Electron density study of YBa~2~Cu~3~O~6+{δ~}","Acta Crystallographica Section B","1992","48","4","393","400","10.1107/S0108768192000405","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","191108","2020-10-21","18:00:00",""
"2100805","21.228","0.006","8.02","0.002","20.865","0.005","90","","105.2","0.1","90","","3428","2","","","","","","","","","","","","7","C 1 c 1","C -2yc","","","","","- C31 H32 B2 Cl2 Fe2 N6 O7 -","- C31 H32 B2 Cl2 Fe2 N6 O7 -","- C124 H128 B8 Cl8 Fe8 N24 O28 -","4","1","ST0523","Vasilevsky, I.; Rose, N. J.; Stenkamp, R. E.","Structural studies of oxygen-bridged iron compounds","Acta Crystallographica Section B","1992","48","4","444","449","10.1107/S0108768192000107","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100806","11.86","0.002","20.911","0.005","16.175","0.003","90","","92.88","0.01","90","","4006.4","1.4","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C34 H38 B2 Cl2 Fe2 N8 O8 -","- C34 H38 B2 Cl2 Fe2 N8 O8 -","- C136 H152 B8 Cl8 Fe8 N32 O32 -","4","1","ST0523","Vasilevsky, I.; Rose, N. J.; Stenkamp, R. E.","Structural studies of oxygen-bridged iron compounds","Acta Crystallographica Section B","1992","48","4","444","449","10.1107/S0108768192000107","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100807","10.535","0.013","13.91","0.02","15.18","0.02","91.67","0.12","106.45","0.11","94.53","0.12","2124","5","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C38 H45 B2 Cl3 Fe2 N6 O8 -","- C38 H45 B2 Cl3 Fe2 N6 O8 -","- C76 H90 B4 Cl6 Fe4 N12 O16 -","2","1","ST0523","Vasilevsky, I.; Rose, N. J.; Stenkamp, R. E.","Structural studies of oxygen-bridged iron compounds","Acta Crystallographica Section B","1992","48","4","444","449","10.1107/S0108768192000107","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100808","10.8921","0.0015","6.3864","0.0009","8.4441","0.0012","90","","112.422","0.012","90","","542.98","0.14","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","","","","","- Cs3 H O8 Se2 -","- Cs3 H O8 Se2 -","- Cs6 H2 O16 Se4 -","2","0.25","AB0279","Ichikawa, M.; Gustafsson, T.; Olovsson, I.","Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~","Acta Crystallographica Section B","1992","48","5","633","639","10.1107/S0108768192004154","","","0.56087","Ag","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100809","10.8911","0.0009","6.383","0.0003","8.4483","0.0016","90","","112.45","0.02","90","","542.8","0.14","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","","","","","- Cs3 D O8 Se2 -","- Cs3 D O8 Se2 -","- Cs6 D2 O16 Se4 -","2","0.25","AB0279","Ichikawa, M.; Gustafsson, T.; Olovsson, I.","Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~","Acta Crystallographica Section B","1992","48","5","633","639","10.1107/S0108768192004154","","","0.7093","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100810","10.8465","0.0007","6.3551","0.0002","8.404","0.0012","90","","112.385","0.016","90","","535.64","0.11","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","","","","","- Cs3 D O8 Se2 -","- Cs3 D O8 Se2 -","- Cs6 D2 O16 Se4 -","2","0.25","AB0279","Ichikawa, M.; Gustafsson, T.; Olovsson, I.","Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~","Acta Crystallographica Section B","1992","48","5","633","639","10.1107/S0108768192004154","","","0.7093","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100811","10.7906","0.0011","6.3264","0.0003","8.367","0.002","90","","112.22","0.03","90","","528.76","0.18","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cs3 D O8 Se2 -","- Cs3 D O8 Se2 -","- Cs6 D2 O16 Se4 -","2","0.5","AB0279","Ichikawa, M.; Gustafsson, T.; Olovsson, I.","Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~","Acta Crystallographica Section B","1992","48","5","633","639","10.1107/S0108768192004154","","","0.7093","Mo","","","","","","","","","","","","","","","","","has coordinates","205956","2020-10-21","18:00:00",""
"2100812","5.388","0.001","5.447","0.001","7.654","0.001","90","","90","","90","","224.63","0.07","","","","","","","","","","","","3","P b n m","","","","","","- Ca O3 Ti -","- Ca O3 Ti -","- Ca4 O12 Ti4 -","4","0.5","AS0543","Buttner, R. H.; Maslen, E. N.","Electron difference density and structural parameters in CaTiO~3~","Acta Crystallographica Section B","1992","48","5","644","649","10.1107/S0108768192004592","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100813","11.144","0.001","18.291","0.002","9.206","0.001","97.56","0.01","100.53","0.01","84.05","0.01","1822.8","0.3","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C22 H18 Cl12 Cu2 N2 O8 -","- C22 H18 Cl12 Cu2 N2 O8 -","- C44 H36 Cl24 Cu4 N4 O16 -","2","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208433","2020-10-21","18:00:00",""
"2100814","21.544","0.004","18.099","0.004","11.423","0.002","90","","99.49","0.02","90","","4393.2","1.5","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H26 Cl12 Cu2 N2 O8 -","- C29 Cl12 Cu2 N2 O8 -","- C116 Cl48 Cu8 N8 O32 -","4","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","278324","2022-10-03","14:41:53",""
"2100815","21.01","0.001","18.725","0.002","11.574","0.001","90","","104.9","0.01","90","","4400.3","0.7","","","","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C29 H26 Cl12 Cu2 N2 O8 -","- C29 H26 Cl12 Cu2 N2 O8 -","- C116 H104 Cl48 Cu8 N8 O32 -","4","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208452","2020-10-21","18:00:00",""
"2100816","20.567","0.002","10.414","0.002","18.231","0.002","90","","106.13","0.01","90","","3751.1","0.9","","","","","","","","","","","","6","P 1 21/c 1","","","","","","- C22 H18 Cl12 Cu2 N2 O8 -","- C22 H18 Cl12 Cu2 N2 O8 -","- C88 H72 Cl48 Cu8 N8 O32 -","4","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208420","2020-10-21","18:00:00",""
"2100817","13.603","0.002","14.122","0.002","9.796","0.002","98.269","0.001","93.762","0.001","80.286","0.001","1833.9","0.5","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H6 Cl14 Cu2 N4 O12 -","- C18 H6 Cl14 Cu2 N4 O12 -","- C36 H12 Cl28 Cu4 N8 O24 -","2","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","208433","2020-10-21","18:00:00",""
"2100818","20.048","0.002","17.575","0.002","12.35","0.001","90","","106.01","0.02","90","","4182.7","0.8","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C24 H20 Cl12 Cu2 N8 O12 -","- C24 H20 Cl12 Cu2 N8 O12 -","- C96 H80 Cl48 Cu8 N32 O48 -","4","0.5","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2100819","10.953","0.001","16.338","0.002","10.833","0.001","106.8","0.01","97.02","0.01","71.9","0.01","1762.9","0.3","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H8 Cl12 Cu2 N4 O8 -","- C20 H8 Cl12 Cu2 N4 O8 -","- C40 H16 Cl24 Cu4 N8 O16 -","2","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208433","2020-10-21","18:00:00",""
"2100820","20.37","0.002","18.296","0.003","11.505","0.002","90","","100.35","0.01","90","","4218","1.1","","","","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C24 H12 Cl16 Cu2 N2 O8 -","- C24 H12 Cl16 Cu2 N2 O8 -","- C96 H48 Cl64 Cu8 N8 O32 -","4","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208452","2020-10-21","18:00:00",""
"2100821","11.359","0.001","17.928","0.002","9.324","0.001","97.35","0.01","103.04","0.01","92.66","0.01","1829","0.3","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H6 Cl16 Cu2 N2 O8 -","- C18 H6 Cl16 Cu2 N2 O8 -","- C36 H12 Cl32 Cu4 N4 O16 -","2","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208428","2020-10-21","18:00:00",""
"2100822","10.246","0.001","10.739","0.001","9.598","0.001","103.27","0.01","111.23","0.01","62.36","0.01","869.65","0.18","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H8 Cl14 Cu2 N2 O8 -","- C18 H8 Cl14 Cu2 N2 O8 -","- C18 H8 Cl14 Cu2 N2 O8 -","1","0.5","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208433","2020-10-21","18:00:00",""
"2100823","15.731","0.002","15.731","0.002","19.115","0.003","90","","90","","90","","4730.3","1.1","","","","","","","","","","","","6","P 42/n c m :2","-P 4ac 2ac","138","","","","- C30 H26 Cl12 Cu2 N4 O10 -","- C30 Cl12 Cu2 N4 O10 -","- C120 Cl48 Cu8 N16 O40 -","4","0.25","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208430","2020-10-21","18:00:00",""
"2100824","20.788","0.005","17.951","0.004","9.693","0.002","90","","99.45","0.02","90","","3568","1.4","","","","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C20 H8 Cl12 Cu2 N4 O8 -","- C20 H8 Cl12 Cu2 N4 O8 -","- C80 H32 Cl48 Cu8 N16 O32 -","4","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208452","2020-10-21","18:00:00",""
"2100825","10.201","0.001","11.688","0.002","9.301","0.001","107.37","0.01","100.45","0.01","73.99","0.01","1011.4","0.2","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H10 Cl16 Cu2 N2 O8 -","- C26 H10 Cl16 Cu2 N2 O8 -","- C26 H10 Cl16 Cu2 N2 O8 -","1","0.5","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208433","2020-10-21","18:00:00",""
"2100826","10.336","0.002","11.381","0.003","9.272","0.001","107.3","0.01","94.63","0.02","66.53","0.02","954.3","0.4","","","","","","","","","","","","8","P -1","-P 1","2","","","","- C22 H8 Cl12 Cu2 F2 N2 O8 S2 -","- C22 H8 Cl12 Cu2 F2 N2 O8 S2 -","- C22 H8 Cl12 Cu2 F2 N2 O8 S2 -","1","0.5","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208433","2020-10-21","18:00:00",""
"2100827","10.859","0.002","19.225","0.002","10.692","0.002","91.01","0.01","97.89","0.02","81.11","0.01","2184.4","0.6","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C25 H14 Cl16 Cu2 N2 O8 -","- C25 H14 Cl16 Cu2 N2 O8 -","- C50 H28 Cl32 Cu4 N4 O16 -","2","1","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208433","2020-10-21","18:00:00",""
"2100828","19.547","0.003","14.99","0.001","17.181","0.003","90","","106.93","0.02","90","","4816","1.3","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C34 H30 Cl12 Cu2 N2 O8 -","- C34 H30 Cl12 Cu2 N2 O8 -","- C136 H120 Cl48 Cu8 N8 O32 -","4","0.5","AS0591","Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.","Magneto-structural corrections of dimeric copper(II) trichloroacetates","Acta Crystallographica Section B","1992","48","5","650","667","10.1107/S0108768192002908","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","208433","2020-10-21","18:00:00",""
"2100829","10.176","0.002","8.692","0.001","10.746","0.002","90","","95.45","0.02","90","","946.2","0.3","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cl2 Co H15 N6 O2 -","- Cl2 Co H18 N6 O2 -","- Cl8 Co4 H72 N24 O8 -","4","0.5","AS0597","Kubota, M.; Ohba, S.","Nitro-nitrito linkage photoisomerization in crystals of pentaamminenitrocobalt(III) dichloride","Acta Crystallographica Section B","1992","48","5","627","632","10.1107/S010876819200404X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100830","10.187","0.003","8.704","0.003","10.727","0.003","90","","95.43","0.03","90","","946.9","0.5","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cl2 Co H15 N6 O2 -","- Cl2 Co H18 N8 O5 -","- Cl8 Co4 H72 N32 O20 -","4","0.5","AS0597","Kubota, M.; Ohba, S.","Nitro-nitrito linkage photoisomerization in crystals of pentaamminenitrocobalt(III) dichloride","Acta Crystallographica Section B","1992","48","5","627","632","10.1107/S010876819200404X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100831","10.191","0.005","8.739","0.004","10.682","0.004","90","","95.38","0.06","90","","947.1","0.7","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cl2 Co H15 N6 O2 -","- Cl2 Co H18 N8 O5 -","- Cl8 Co4 H72 N32 O20 -","4","0.5","AS0597","Kubota, M.; Ohba, S.","Nitro-nitrito linkage photoisomerization in crystals of pentaamminenitrocobalt(III) dichloride","Acta Crystallographica Section B","1992","48","5","627","632","10.1107/S010876819200404X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100832","10.349","0.002","13.228","0.003","6.864","0.002","90","","90","","90","","939.7","0.4","","","","","","","","","","","","5","P 21 n b","","","","","","- Cl2 Co H15 N6 O2 -","- Cl2 Co H15 N7 O4 -","- Cl8 Co4 H60 N28 O16 -","4","1","AS0597","Kubota, M.; Ohba, S.","Nitro-nitrito linkage photoisomerization in crystals of pentaamminenitrocobalt(III) dichloride","Acta Crystallographica Section B","1992","48","5","627","632","10.1107/S010876819200404X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100833","10.376","0.001","13.355","0.003","6.8307","0.0007","90","","90","","90","","946.5","0.3","","","","","","","","","","","","5","P 21 n b","","","","","","- Cl2 Co H15 N6 O2 -","- Cl2 Co H15 N7 O4 -","- Cl8 Co4 H60 N28 O16 -","4","1","AS0597","Kubota, M.; Ohba, S.","Nitro-nitrito linkage photoisomerization in crystals of pentaamminenitrocobalt(III) dichloride","Acta Crystallographica Section B","1992","48","5","627","632","10.1107/S010876819200404X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100834","13.029","0.002","13.029","0.002","10.04","0.002","90","","90","","120","","1476","0.4","","","","","","","","","","","","5","P 63","","","","","","- C18 H48 Cr N9 O12 -","- C18 H48 Cr N9 O12 -","- C36 H96 Cr2 N18 O24 -","2","0.333333","AS0599","Morooka, M.; Ohba, S.; Miyamae, H.","Electron-density distribution in crystals of <i>lel</i>~3~-[<i>M</i>(chxn)~3~](NO~3~)~3~.3H~2~O (<i>M</i> = Cr, Rh; chxn = <i>trans</i>-1,2-diaminocyclohexane) at 120 K","Acta Crystallographica Section B","1992","48","5","667","672","10.1107/S0108768192004257","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2100835","13.101","0.002","13.101","0.002","9.984","0.002","90","","90","","120","","1484","0.4","","","","","","","","","","","","5","P 63","","","","","","- C18 H48 N9 O12 Rh -","- C18 H48 N9 O12 Rh -","- C36 H96 N18 O24 Rh2 -","2","0.333333","AS0599","Morooka, M.; Ohba, S.; Miyamae, H.","Electron-density distribution in crystals of <i>lel</i>~3~-[<i>M</i>(chxn)~3~](NO~3~)~3~.3H~2~O (<i>M</i> = Cr, Rh; chxn = <i>trans</i>-1,2-diaminocyclohexane) at 120 K","Acta Crystallographica Section B","1992","48","5","667","672","10.1107/S0108768192004257","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2100836","3.817","0.001","6.516","0.001","13.531","0.002","93.11","0.01","86.97","0.01","95.02","0.01","334.36","0.11","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C18 H12 N2 O2 -","- C18 H12 N2 O2 -","- C18 H12 N2 O2 -","1","0.5","BX0577","Mizuguchi, J.; Grubenmann, A.; Wooden, G.; Rihs, G.","Structures of 3,6-diphenylpyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and 2,5-dimethyl-3,6-diphenylpyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione","Acta Crystallographica Section B","1992","48","5","696","700","10.1107/S0108768192003033","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100837","11.666","0.001","12.003","0.001","10.779","0.001","90","","90","","90","","1509.4","0.2","","","","","","","","","","","","4","P b c n","","","","","","- C20 H16 N2 O2 -","- C20 H16 N2 O2 -","- C80 H64 N8 O8 -","4","0.5","BX0577","Mizuguchi, J.; Grubenmann, A.; Wooden, G.; Rihs, G.","Structures of 3,6-diphenylpyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and 2,5-dimethyl-3,6-diphenylpyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione","Acta Crystallographica Section B","1992","48","5","696","700","10.1107/S0108768192003033","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100838","7.349","0.001","7.203","0.002","24.729","0.004","90","","91.27","0.01","90","","1308.7","0.5","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 O2 S -","- C15 H14 O2 S -","- C60 H56 O8 S4 -","4","1","CR0384","Brock, C. P.; Kwiatkowski, S.; Watt, D. S.; Sayed, A.","Two closely related structures: ({-})-(7a<i>S</i>)-2,3,7,7a-tetrahydro-7a-phenylthio-1<i>H</i>-indene-1,5(6<i>H</i>)-dione and its racemic compound","Acta Crystallographica Section B","1992","48","5","719","725","10.1107/S0108768192003574","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2100839","7.3342","0.0008","7.3587","0.0004","24.613","0.006","90","","90","","90","","1328.4","0.4","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H14 O2 S -","- C15 H14 O2 S -","- C60 H56 O8 S4 -","4","1","CR0384","Brock, C. P.; Kwiatkowski, S.; Watt, D. S.; Sayed, A.","Two closely related structures: ({-})-(7a<i>S</i>)-2,3,7,7a-tetrahydro-7a-phenylthio-1<i>H</i>-indene-1,5(6<i>H</i>)-dione and its racemic compound","Acta Crystallographica Section B","1992","48","5","719","725","10.1107/S0108768192003574","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","208158","2020-10-21","18:00:00",""
"2100840","6.094","0.0008","6.094","0.0008","6.094","0.0008","90","","90","","90","","226.31","0.05","","","","","","","","","","","","2","P a -3","-P 2ac 2ab 3","","","","","- C2 H2 -","- C2 H2 -","- C8 H8 -","4","0.166667","CR0402","McMullan, R. K.; Kvick, Å.; Popelier, P.","Structures of cubic and orthorhombic phases of acetylene by single-crystal neutron diffraction","Acta Crystallographica Section B","1992","48","5","726","731","10.1107/S0108768192004774","","neutron","1.0402","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100841","6.105","0.0008","6.105","0.0008","6.105","0.0008","90","","90","","90","","227.54","0.05","","","","","","","","","","","","2","P a -3","-P 2ac 2ab 3","","","","","- C2 H2 -","- C2 H2 -","- C8 H8 -","4","0.166667","CR0402","McMullan, R. K.; Kvick, Å.; Popelier, P.","Structures of cubic and orthorhombic phases of acetylene by single-crystal neutron diffraction","Acta Crystallographica Section B","1992","48","5","726","731","10.1107/S0108768192004774","","neutron","1.0402","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100842","6.102","0.0007","6.102","0.0007","6.102","0.0007","90","","90","","90","","227.2","0.05","","","","","","","","","","","","2","P a -3","-P 2ac 2ab 3","","","","","- C2 D2 -","- C2 D2 -","- C8 D8 -","4","0.166667","CR0402","McMullan, R. K.; Kvick, Å.; Popelier, P.","Structures of cubic and orthorhombic phases of acetylene by single-crystal neutron diffraction","Acta Crystallographica Section B","1992","48","5","726","731","10.1107/S0108768192004774","","neutron","1.0402","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100843","6.198","0.004","6.023","0.004","5.578","0.002","90","","90","","90","","208.2","0.2","","","","","","","","","","","","2","A c a m","","","","","","- C2 D2 -","- C2 D2 -","- C8 D8 -","4","","CR0402","McMullan, R. K.; Kvick, Å.; Popelier, P.","Structures of cubic and orthorhombic phases of acetylene by single-crystal neutron diffraction","Acta Crystallographica Section B","1992","48","5","726","731","10.1107/S0108768192004774","","neutron","1.0402","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100844","10.2501","0.0005","10.2501","0.0005","10.2501","0.0005","90","","90","","90","","1076.9","0.2","","","","","","","","","","","","2","I 2 3","I 2 2 3","","","","","- Bi2 O3 -","- Bi13 O20 -","- Bi26 O40 -","2","0.0833333","DU0321","Radaev, S. F.; Simonov, V. I.; Kargin, Yu. F.","Structural features of γ-phase Bi~2~O~3~ and its place in the sillenite family","Acta Crystallographica Section B","1992","48","5","604","609","10.1107/S0108768192003847","","neutron","2.3145","neutron","","","","","","","","","","","","","","","","","has coordinates","287670","2023-11-17","14:28:49",""
"2100845","6.74","0.005","12.26","0.03","18.524","0.006","90","","90.01","0.04","90","","1531","4","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca-2,4,6-triene (compound 2)","","- C17 H23 N O2 -","- C17 H23 N O2 -","- C68 H92 N4 O8 -","4","1","GE0307","Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mouaddib, A.; Caubère, P.","Synthesis and structure of new bronchospasmolytic agents. II","Acta Crystallographica Section B","1992","48","5","687","695","10.1107/S0108768192002647","","","0.71069","XrayMoKalphamean","","","0.0372","","","0.0435","","","","","0.7921","0.7921","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100846","10.676","0.004","13.31","0.004","14.042","0.002","99.09","0.02","112.11","0.02","95.03","0.03","1801.6","1","293","","293","","","","","","","","","4","P -1","-P 1","2","","1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca-2,4,6-triene-13- -spiro-(2'-1',3'-dioxan) (compound 3)","","- C20 H27 N O4 -","- C20 H27 N O4 -","- C80 H108 N4 O16 -","4","2","GE0307","Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mouaddib, A.; Caubère, P.","Synthesis and structure of new bronchospasmolytic agents. II","Acta Crystallographica Section B","1992","48","5","687","695","10.1107/S0108768192002647","","","0.71069","XrayMoKalphamean","","","0.0389","","","0.0433","","","","","0.9398","0.9398","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100847","30.77","0.02","6.881","0.001","17.867","0.01","90","","99.1","0.08","90","","3735","3","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-hydroxy-3-(2'-methyl-1',3'-dioxolan)-8-morpholino-tricyclo [6.5.0.02,7]trideca-2,4,6-triene (compound 4)","","- C21 H29 N O4 -","- C21 H29 N O4 -","- C168 H232 N8 O32 -","8","1","GE0307","Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mouaddib, A.; Caubère, P.","Synthesis and structure of new bronchospasmolytic agents. II","Acta Crystallographica Section B","1992","48","5","687","695","10.1107/S0108768192002647","","","0.71069","XrayMoKalphamean","","","0.0392","","","0.0457","","","","","2.4859","2.4859","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2100848","10.017","0.001","10.823","0.002","18.143","0.003","90","","100.81","0.02","90","","1932.1","0.5","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-diethylamino-1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca- -2,4,6-triene (compound 5)","","- C21 H32 N2 O2 -","- C21 H32 N2 O2 -","- C84 H128 N8 O8 -","4","1","GE0307","Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mouaddib, A.; Caubère, P.","Synthesis and structure of new bronchospasmolytic agents. II","Acta Crystallographica Section B","1992","48","5","687","695","10.1107/S0108768192002647","","","1.54178","XrayCuKalphamean","","","0.0445","","","0.0467","","","","","0.9179","0.9179","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2100849","22.312","0.011","11.51","0.01","18.744","0.009","90","","90","","90","","4814","5","","","","","","","","","","","","4","P b c a","","","","","","- C31 H23 N2 P -","- C31 H23 N2 P -","- C248 H184 N16 P8 -","8","1","LI0116","Bethell, D.; Brown, M. P.; Harding, M. M.; Herbert, C. A.; Khodaei, M. M.; Rios, M. I.; Woolstencroft, K.","Structures of three diaryl-substituted triphenylphosphazines","Acta Crystallographica Section B","1992","48","5","683","687","10.1107/S0108768192001393","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100850","22.645","0.005","9.19","0.01","12.568","0.002","90","","90","","90","","2615","3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C33 H27 N2 P -","- C33 H27 N2 P -","- C132 H108 N8 P4 -","4","1","LI0116","Bethell, D.; Brown, M. P.; Harding, M. M.; Herbert, C. A.; Khodaei, M. M.; Rios, M. I.; Woolstencroft, K.","Structures of three diaryl-substituted triphenylphosphazines","Acta Crystallographica Section B","1992","48","5","683","687","10.1107/S0108768192001393","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208466","2020-10-21","18:00:00",""
"2100851","13.73","0.005","17.205","0.01","10.914","0.004","90","","109.36","0.01","90","","2432.4","1.9","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C31 H25 N2 P -","- C31 H25 N2 P -","- C124 H100 N8 P4 -","4","1","LI0116","Bethell, D.; Brown, M. P.; Harding, M. M.; Herbert, C. A.; Khodaei, M. M.; Rios, M. I.; Woolstencroft, K.","Structures of three diaryl-substituted triphenylphosphazines","Acta Crystallographica Section B","1992","48","5","683","687","10.1107/S0108768192001393","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2100852","42.56","0.11","42.56","0.11","24.61","0.11","90","","90","","90","","44577","","","","","","","","","","","","","5","P 43 21 2","P 41n 2abw","","","","","- C78 H98 N30 O49 P7 -","","","8","1","LI0119","Cervi, A. R.; Langlois d'Estaintot, B.; Hunter, W. N.","Crystal and molecular structure of d(GTCTAGAC)","Acta Crystallographica Section B","1992","48","5","714","719","10.1107/S0108768192004117","","","1.5418","Cu","","","","","","","","","","","","","","","","warnings","has coordinates","249440","2020-10-21","18:00:00",""
"2100853","10.6","0.001","10.6","0.001","14.167","0.002","90","","90","","120","","1378.5","0.3","","","","","","","","","","","","3","R 3 :H","R 3","146","","","","- Cl11 N3 P4 -","- Cl11 N3 P4 -","- Cl33 N9 P12 -","3","0.333333","SE0086","Belaj, F.","Structures and electron density distributions of [Cl-P(NPCl~3~)~3~]^+^.Cl^{-^} and [Cl-P(NPCl~3~)~3~]^+^.PCl~6~^{-^}.1/2C~2~H~2~Cl~4~ at 100 K","Acta Crystallographica Section B","1992","48","5","598","604","10.1107/S010876819200363X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208313","2020-10-21","18:00:00",""
"2100854","16.106","0.003","21.627","0.007","14.899","0.002","90","","90","","90","","5190","2","","","","","","","","","","","","5","C c m e","-C 2ac 2ac","64","","","","- C H Cl18 N3 P5 -","- C H Cl18 N3 P5 -","- C8 H8 Cl144 N24 P40 -","8","0.5","SE0086","Belaj, F.","Structures and electron density distributions of [Cl-P(NPCl~3~)~3~]^+^.Cl^{-^} and [Cl-P(NPCl~3~)~3~]^+^.PCl~6~^{-^}.1/2C~2~H~2~Cl~4~ at 100 K","Acta Crystallographica Section B","1992","48","5","598","604","10.1107/S010876819200363X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208313","2020-10-21","18:00:00",""
"2100855","12.337","0.002","6.361","0.003","19.891","0.002","90","","96.44","0.01","90","","1551.1","0.8","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C22 H24 O -","- C22 H24 O -","- C88 H96 O4 -","4","1","ST0578","Watson, W. H.; Kashyap, R. P.; Krawiec, M.; Marchand, A. P.; Reddy, C. M.; Gadgil, V. R.","<i>meso</i>- and <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl","Acta Crystallographica Section B","1992","48","5","731","737","10.1107/S0108768192004178","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208452","2020-10-21","18:00:00",""
"2100856","21.471","0.005","6.352","0.001","12.351","0.003","90","","117.26","0.01","90","","1497.4","0.6","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C22 H24 O -","- C22 H24 O -","- C88 H96 O4 -","4","0.5","ST0578","Watson, W. H.; Kashyap, R. P.; Krawiec, M.; Marchand, A. P.; Reddy, C. M.; Gadgil, V. R.","<i>meso</i>- and <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl","Acta Crystallographica Section B","1992","48","5","731","737","10.1107/S0108768192004178","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2100857","6.324","0.001","10.591","0.002","11.767","0.003","103.14","0.02","99.18","0.02","95.67","0.01","750.1","0.3","","","","","","","","","","","","2","P -1","-P 1","2","","","","- C22 H26 -","- C22 H26 -","- C44 H52 -","2","1","ST0578","Watson, W. H.; Kashyap, R. P.; Krawiec, M.; Marchand, A. P.; Reddy, C. M.; Gadgil, V. R.","<i>meso</i>- and <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl","Acta Crystallographica Section B","1992","48","5","731","737","10.1107/S0108768192004178","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100858","3.9998","0.0008","3.9998","0.0008","4.018","0.0008","90","","90","","90","","64.28","0.02","","","","","","","","","heated to 1323K and cooled by approximately 15 K h -1","","synthetic, from a mixture of KF:KMoO4:BaTiO3","3","P 4 m m","P 4 -2","","","","","- Ba O3 Ti -","- Ba O3 Ti -","- Ba O3 Ti -","1","0.125","AS0598","Buttner, R. H.; Maslen, E. N.","Structural parameters and electron difference density in BaTiO~3~","Acta Crystallographica Section B","1992","48","6","764","769","10.1107/S010876819200510X","","","0.71069","Mo","","0.013","","","0.013","","","","","","","","","","","","has coordinates","212009","2020-10-21","18:00:00",""
"2100859","3.9998","0.0008","3.9998","0.0008","4.018","0.0008","90","","90","","90","","64.28","0.02","","","","","","","","","heated to 1323K and cooled by approximately 15 K h -1","","synthetic, from a mixture of KF:KMoO4:BaTiO3","3","P 4 m m","P 4 -2","","","","","- Ba O3 Ti -","- Ba O3 Ti -","- Ba O3 Ti -","1","0.125","AS0598","Buttner, R. H.; Maslen, E. N.","Structural parameters and electron difference density in BaTiO~3~","Acta Crystallographica Section B","1992","48","6","764","769","10.1107/S010876819200510X","","","0.71069","Mo","","0.013","","","0.013","","","","","","","","","","","","has coordinates","212009","2020-10-21","18:00:00",""
"2100860","3.9998","0.0008","3.9998","0.0008","4.018","0.0008","90","","90","","90","","64.28","0.02","","","","","","","","","heated to 1323K and cooled by approximately 15 K h -1","","synthetic, from a mixture of KF:KMoO4:BaTiO3","3","P 4/m m m","-P 4 2","","","","","- Ba O3 Ti -","- Ba O3 Ti -","- Ba O3 Ti -","1","0.0625","AS0598","Buttner, R. H.; Maslen, E. N.","Structural parameters and electron difference density in BaTiO~3~","Acta Crystallographica Section B","1992","48","6","764","769","10.1107/S010876819200510X","","","0.71069","Mo","","0.013","","","0.013","","","","","","","","","","2100858","","has coordinates","215354","2020-10-21","18:00:00",""
"2100862","4.006","0.002","4.006","0.002","4.006","0.002","90","","90","","90","","64.29","0.06","","","","","","","","","heated to 1323K and cooled by approximately 15 K h -1","","synthetic, from a mixture of KF:KMoO4:BaTiO3","3","P m -3 m","-P 4 2 3","","","","","- Ba O3 Ti -","- Ba O3 Ti -","- Ba O3 Ti -","1","0.0208333","AS0598","Buttner, R. H.; Maslen, E. N.","Structural parameters and electron difference density in BaTiO~3~","Acta Crystallographica Section B","1992","48","6","764","769","10.1107/S010876819200510X","","","0.71069","Mo","","0.012","","","0.013","","","","","","","","","","2100858","","has coordinates","215354","2020-10-21","18:00:00",""
"2100864","10.804","0.003","13.007","0.004","10.381","0.002","90","","90","","90","","1458.8","0.7","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","","","","","- C6 H2 F2 N2 O4 -","- C6 H2 F2 N2 O4 -","- C48 H16 F16 N16 O32 -","8","1","AS0604","Kubota, M.; Ohba, S.","Electron-density distribution in fluorobenzene derivatives","Acta Crystallographica Section B","1992","48","6","849","854","10.1107/S0108768192006062","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100865","26.733","0.005","6.2947","0.0009","3.7257","0.0006","90","","94.88","0.02","90","","624.67","0.18","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H5 F O2 -","- C7 H5 F O2 -","- C28 H20 F4 O8 -","4","1","AS0604","Kubota, M.; Ohba, S.","Electron-density distribution in fluorobenzene derivatives","Acta Crystallographica Section B","1992","48","6","849","854","10.1107/S0108768192006062","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100866","9.584","0.002","7.601","0.003","8.903","0.002","90","","92.67","0.03","90","","647.9","0.3","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C7 H6 F N O -","- C7 H6 F N O -","- C28 H24 F4 N4 O4 -","4","1","AS0604","Kubota, M.; Ohba, S.","Electron-density distribution in fluorobenzene derivatives","Acta Crystallographica Section B","1992","48","6","849","854","10.1107/S0108768192006062","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100867","14.608","0.005","15.757","0.006","5.303","0.002","90","","90","","90","","1220.6","0.8","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","","","","","- C6 H5 Cl F N -","- C6 H5 Cl F N -","- C48 H40 Cl8 F8 N8 -","8","1","AS0604","Kubota, M.; Ohba, S.","Electron-density distribution in fluorobenzene derivatives","Acta Crystallographica Section B","1992","48","6","849","854","10.1107/S0108768192006062","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100868","14.582","0.001","12.321","0.001","12.363","0.001","90","","90","","90","","2221.2","0.3","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Al61 Cr17 Cu7 Fe11 Si3 -","- Al23 Cr10 Cu6 -","- Al92 Cr40 Cu24 -","4","0.5","CR0395","Kang, S. S.; Malaman, B.; Venturini, G.; Dubois, J. M.","Structure of the quasicystal-approximant phase Al~61.3~Cu~7.4~Fe~11.1~Cr~17.2~Si~3~","Acta Crystallographica Section B","1992","48","6","770","776","10.1107/S0108768192005226","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2100869","33.96","0.01","15.795","0.005","10.879","0.002","90","","90","","90","","5835","3","","","","","","","","","","","","5","F d d 2","","","","","","- C13 H14 Cl2 N2 O -","- C13 H14 Cl2 N2 O -","- C208 H224 Cl32 N32 O16 -","16","1","CR0416","Ammon, H. L.; Bashir-Hashemi, A.","Structures of secocubane and nortwistbrendane derivatives","Acta Crystallographica Section B","1992","48","6","832","837","10.1107/S0108768192005238","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100870","9.902","0.002","9.381","0.002","15.174","0.002","90","","103.25","0.01","90","","1372","0.4","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C13 H15 Cl2 N O3 -","- C13 H15 Cl2 N O3 -","- C52 H60 Cl8 N4 O12 -","4","1","CR0416","Ammon, H. L.; Bashir-Hashemi, A.","Structures of secocubane and nortwistbrendane derivatives","Acta Crystallographica Section B","1992","48","6","832","837","10.1107/S0108768192005238","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","208452","2020-10-21","18:00:00",""
"2100871","7.29","0.003","14.817","0.007","18.52","0.004","90","","90","","90.35","0.05","2000.4","1.3","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","","","- C46 H66 O8 -","- C46 H66 O8 -","- C92 H132 O16 -","2","1","GE0311","Kálmán, A.; Argay, G.; Zivanov-Stakić, D.; Vladimirov, S.; Ribár, B.","Novel observations on the `main-part' isostructuralism exhibited by various steroid molecules: structures of 5-androstene-3β,17β-diol monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin","Acta Crystallographica Section B","1992","48","6","812","819","10.1107/S010876819200449X","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205902","2020-10-21","18:00:00",""
"2100872","6.25","0.001","12.143","0.001","23.44","0.002","90","","90","","90","","1778.9","0.4","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- C19 H32 O3 -","- C19 H31 O3 -","- C76 H124 O12 -","4","1","GE0311","Kálmán, A.; Argay, G.; Zivanov-Stakić, D.; Vladimirov, S.; Ribár, B.","Novel observations on the `main-part' isostructuralism exhibited by various steroid molecules: structures of 5-androstene-3β,17β-diol monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin","Acta Crystallographica Section B","1992","48","6","812","819","10.1107/S010876819200449X","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100873","10.989","0.002","7.847","0.002","25.833","0.004","90","","103.61","0.02","90","","2165","0.8","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C14 H15 N -","- C14 H15 N -","- C112 H120 N8 -","8","2","GR0192","Wingert, L. M.; Staley, S. W.","Molecular structure and crystal packing of 6-(<i>p</i>-dimethylaminophenyl)fulvene","Acta Crystallographica Section B","1992","48","6","782","789","10.1107/S0108768192000971","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100874","13.666","0.001","5.413","0.002","18.298","0.001","90","","108.55","0.01","90","","1283.3","0.5","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H15 N O3 -","- C15 H15 N O3 -","- C60 H60 N4 O12 -","4","1","AB0280","Maurin, J. K.; Winnicka-Maurin, M.; Paul, I. C.; Curtin, D. Y.","Hydrogen-bonded complex formation of oximes with carboxylic acids and with amides. (<i>E</i>)-Acetophenone oxime‒benzoic acid (1/1) and (<i>E</i>)-benzaldehyde oxime‒benzamide (1/1)","Acta Crystallographica Section B","1993","49","1","90","96","10.1107/S0108768192006190","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2100875","5.283","0.002","10.478","0.005","22.893","0.007","90","","99.73","0.06","90","","1249","0.9","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H14 N2 O2 -","- C14 H14 N2 O2 -","- C56 H56 N8 O8 -","4","1","AB0280","Maurin, J. K.; Winnicka-Maurin, M.; Paul, I. C.; Curtin, D. Y.","Hydrogen-bonded complex formation of oximes with carboxylic acids and with amides. (<i>E</i>)-Acetophenone oxime–benzoic acid (1/1) and (<i>E</i>)-benzaldehyde oxime–benzamide (1/1)","Acta Crystallographica Section B","1993","49","1","90","96","10.1107/S0108768192006190","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100876","12.188","0.002","5.662","0.002","7.132","0.002","90","","90","","90","","492.2","0.2","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Cu O5 Y2 -","- Ba Cu O5 Y2 -","- Ba4 Cu4 O20 Y8 -","4","0.5","AS0602","Buttner, R. H.; Maslen, E. N.","Structural parameters and electron difference density in Y~2~BaCuO~5~","Acta Crystallographica Section B","1993","49","1","62","66","10.1107/S0108768192007936","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2100877","61.896","0.008","11.424","0.001","8.134","0.001","90","","90","","90","","5751.6","1.1","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C53 H64 N8 O22 -","- C53 H64 N8 O22 -","- C212 H256 N32 O88 -","4","1","AS0605","Ebitani, M.; In, Y.; Ishida, T.; Sakaguchi, K.-i.; Flippen-Anderson, J. L.; Karle, I. L.","Structures of riboflavin tetraacetate and tetrabutyrate: molecular packing mode of riboflavin tetracarboxylate and its extensive stacking and hydrogen-bonding characteristics","Acta Crystallographica Section B","1993","49","1","136","144","10.1107/S0108768192007195","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2100878","19.409","0.002","15.332","0.002","11.784","0.001","95.51","0.01","92.17","0.01","83.59","0.01","3467.3","0.7","","","","","","","","","","","","4","P 1","P 1","1","","","","- C33 H44 N4 O10 -","- C33 N4 O10 -","- C132 N16 O40 -","4","4","AS0605","Ebitani, M.; In, Y.; Ishida, T.; Sakaguchi, K.-i.; Flippen-Anderson, J. L.; Karle, I. L.","Structures of riboflavin tetraacetate and tetrabutyrate: molecular packing mode of riboflavin tetracarboxylate and its extensive stacking and hydrogen-bonding characteristics","Acta Crystallographica Section B","1993","49","1","136","144","10.1107/S0108768192007195","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278201","2022-09-27","00:27:37",""
"2100879","5.644","0.001","12.094","0.003","22.548","0.004","90","","90","","90","","1539.1","0.5","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C15 H22 N2 O4 -","- C15 H22 N2 O4 -","- C60 H88 N8 O16 -","4","1","CD0063","Krause, J. A.; Baures, P. W.; Eggleston, D. S.","Molecular structures of <small>L</small>-Leu-<small>L</small>-Tyr, Gly-<small>D</small>,<small>L</small>-Met.<i>p</i>-toluenesulfonate and <small>L</small>-His-<small>L</small>-Leu","Acta Crystallographica Section B","1993","49","1","123","130","10.1107/S0108768192006207","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100880","33.642","0.004","15.951","0.001","6.785","0.001","90","","90","","90","","3641","0.7","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","","","","","- C14 H22 N2 O6 S2 -","- C15 H22 N2 O8 S2 -","- C120 H176 N16 O64 S16 -","8","1","CD0063","Krause, J. A.; Baures, P. W.; Eggleston, D. S.","Molecular structures of <small>L</small>-Leu-<small>L</small>-Tyr, Gly-<small>D</small>,<small>L</small>-Met.<i>p</i>-toluenesulfonate and <small>L</small>-His-<small>L</small>-Leu","Acta Crystallographica Section B","1993","49","1","123","130","10.1107/S0108768192006207","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100881","6.559","0.001","5.451","0.001","20.463","0.002","90","","99","0.01","90","","722.61","0.19","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C12 H20 N4 O3 -","- C12 H20 N4 O3 -","- C24 H40 N8 O6 -","2","1","CD0063","Krause, J. A.; Baures, P. W.; Eggleston, D. S.","Molecular structures of <small>L</small>-Leu-<small>L</small>-Tyr, Gly-<small>D</small>,<small>L</small>-Met.<i>p</i>-toluenesulfonate and <small>L</small>-His-<small>L</small>-Leu","Acta Crystallographica Section B","1993","49","1","123","130","10.1107/S0108768192006207","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2100882","13.858","0.003","5.499","0.003","15.076","0.004","90","","132.2","0.2","90","","851","3","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- C4 H12 Cu N2 O6 -","- C4 H12 Cu N2 O6 -","- C16 H48 Cu4 N8 O24 -","4","0.5","HA0096","Prout, K.; Mtetwa, V. S. B.; Rossotti, F. J. C.","Structure and stability of carboxylate complexes. XIX. The structures of diamminebis(glycolato)copper(II), tetraamminebis(ethoxyacetato)copper(II), bis(glycolato)bis(pyridine)copper(II) and bis(ethoxyacetato)bis(pyridine)copper(II)","Acta Crystallographica Section B","1993","49","1","73","79","10.1107/S010876819200661X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100883","5.055","0.003","7.012","0.002","11.768","0.002","80.32","0.01","79.92","0.02","73.77","0.04","391.2","0.3","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C8 H26 Cu N4 O6 -","- C8 H20 Cu N4 O6 -","- C8 H20 Cu N4 O6 -","1","0.5","HA0096","Prout, K.; Mtetwa, V. S. B.; Rossotti, F. J. C.","Structure and stability of carboxylate complexes. XIX. The structures of diamminebis(glycolato)copper(II), tetraamminebis(ethoxyacetato)copper(II), bis(glycolato)bis(pyridine)copper(II) and bis(ethoxyacetato)bis(pyridine)copper(II)","Acta Crystallographica Section B","1993","49","1","73","79","10.1107/S010876819200661X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100884","22.383","0.006","5.755","0.003","17.629","0.004","90","","137.86","0.04","90","","1523.6","1.5","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- C14 H16 Cu N2 O6 -","- C14 H14 Cu N2 O6 -","- C56 H56 Cu4 N8 O24 -","4","0.5","HA0096","Prout, K.; Mtetwa, V. S. B.; Rossotti, F. J. C.","Structure and stability of carboxylate complexes. XIX. The structures of diamminebis(glycolato)copper(II), tetraamminebis(ethoxyacetato)copper(II), bis(glycolato)bis(pyridine)copper(II) and bis(ethoxyacetato)bis(pyridine)copper(II)","Acta Crystallographica Section B","1993","49","1","73","79","10.1107/S010876819200661X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100885","9.579","0.005","14.22","0.01","13.904","0.003","90","","99.19","0.02","90","","1869.6","1.7","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- C18 H24 Cu N2 O6 -","- C18 H24 Cu N2 O6 -","- C72 H96 Cu4 N8 O24 -","4","0.5","HA0096","Prout, K.; Mtetwa, V. S. B.; Rossotti, F. J. C.","Structure and stability of carboxylate complexes. XIX. The structures of diamminebis(glycolato)copper(II), tetraamminebis(ethoxyacetato)copper(II), bis(glycolato)bis(pyridine)copper(II) and bis(ethoxyacetato)bis(pyridine)copper(II)","Acta Crystallographica Section B","1993","49","1","73","79","10.1107/S010876819200661X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100886","14.233","0.002","9.271","0.001","11.804","0.002","90","","114.53","0.01","90","","1417","0.4","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C28 H36 O10 -","- C28 H36 O10 -","- C56 H72 O20 -","2","1","HE1000","Ciunik, Z.; Jarosz, S.","Structure of precursors of higher-carbon sugars","Acta Crystallographica Section B","1993","49","1","101","107","10.1107/S0108768192005391","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2100887","8.912","0.001","10.154","0.002","32.704","0.005","90","","90","","90","","2959.5","0.8","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- C28 H40 O12 -","- C28 H40 O12 -","- C112 H160 O48 -","4","1","HE1000","Ciunik, Z.; Jarosz, S.","Structure of precursors of higher-carbon sugars","Acta Crystallographica Section B","1993","49","1","101","107","10.1107/S0108768192005391","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100888","8.695","0.001","13.633","0.001","8.273","0.001","98.51","0.01","113.34","0.01","80.97","0.01","885.27","0.18","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C22 H20 O4 -","- C22 O6 -","- C44 O12 -","2","1","HH0614","Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9,10-dimethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","1","107","116","10.1107/S0108768192006682","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100889","9.124","0.002","14.392","0.002","14.328","0.001","90","","94.3","0.01","90","","1876.2","0.5","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C22 H20 O4 -","- C22 O6 -","- C88 O24 -","4","1","HH0614","Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9,10-dimethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","1","107","116","10.1107/S0108768192006682","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100890","21.994","0.004","11.963","0.001","19.02","0.006","90","","131.43","0.01","90","","3752.1","1.5","","","","","","","","","","","","3","C 1 2/c 1","","","","","","- C22 H20 O4 -","- C22 O4 -","- C176 O32 -","8","1","HH0614","Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9,10-dimethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","1","107","116","10.1107/S0108768192006682","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100891","12.2","0.001","14.89","0.001","5.185","0.001","93.54","0.01","102.21","0.01","80.61","0.01","907.9","0.2","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H23 N5 O -","- C20 N5 O -","- C40 N10 O2 -","2","1","HH0624","Arjunan, P.; Arora, S. K.; Chalody, W.","Structural studies on DNA-binding drugs: crystal structure and molecular dynamics studies of triazoloacridinones","Acta Crystallographica Section B","1993","49","1","96","101","10.1107/S0108768192006517","","","1.5417","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100892","15.823","0.002","5.79","0.001","16.856","0.002","90","","98.59","0.01","90","","1526.9","0.4","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H17 N5 O2 -","- C17 N5 O2 -","- C68 N20 O8 -","4","1","HH0624","Arjunan, P.; Arora, S. K.; Chalody, W.","Structural studies on DNA-binding drugs: crystal structure and molecular dynamics studies of triazoloacridinones","Acta Crystallographica Section B","1993","49","1","96","101","10.1107/S0108768192006517","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100893","5.597","0.003","8.185","0.004","14.389","0.006","90","","90.51","0.02","90","","659.2","0.6","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H12 N2 O4 -","- C20 N2 O4 -","- C40 N4 O8 -","2","0.5","HL1009","Koh, L.-L.; Lam, Y.; Sim, K. Y.; Huang, H. H.","Structures of <i>meso</i>- and (±)-1,2-dinitro-1,2-diphenylethane and 2,3-dinitro-2,3-diphenylbutane","Acta Crystallographica Section B","1993","49","1","116","123","10.1107/S0108768192007328","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100894","18.26","0.005","9.888","0.003","17.66","0.004","90","","119.4","0.02","90","","2778","1.4","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C14 H12 N2 O4 -","- C14 H12 N2 O4 -","- C112 H96 N16 O32 -","8","1","HL1009","Koh, L.-L.; Lam, Y.; Sim, K. Y.; Huang, H. H.","Structures of <i>meso</i>- and (±)-1,2-dinitro-1,2-diphenylethane and 2,3-dinitro-2,3-diphenylbutane","Acta Crystallographica Section B","1993","49","1","116","123","10.1107/S0108768192007328","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2100895","7.763","0.002","18.406","0.003","10.24","0.002","90","","90.1","0.02","90","","1463.1","0.5","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H16 N2 O4 -","- C16 N2 O4 -","- C64 N8 O16 -","4","1","HL1009","Koh, L.-L.; Lam, Y.; Sim, K. Y.; Huang, H. H.","Structures of <i>meso</i>- and (±)-1,2-dinitro-1,2-diphenylethane and 2,3-dinitro-2,3-diphenylbutane","Acta Crystallographica Section B","1993","49","1","116","123","10.1107/S0108768192007328","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100896","17.928","0.005","8.713","0.002","12.366","0.004","90","","129.14","0.02","90","","1498.2","0.8","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C16 H16 N2 O4 -","- C16 N2 O4 -","- C64 N8 O16 -","4","0.5","HL1009","Koh, L.-L.; Lam, Y.; Sim, K. Y.; Huang, H. H.","Structures of <i>meso</i>- and (±)-1,2-dinitro-1,2-diphenylethane and 2,3-dinitro-2,3-diphenylbutane","Acta Crystallographica Section B","1993","49","1","116","123","10.1107/S0108768192007328","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100897","19.962","0.009","4.634","0.002","7.611","0.003","90","","90","","102.76","0.03","686.7","0.5","","","","","","","","","","","","4","B 1 1 2","B 2","5","","","","- H O4 Rb Se -","- H1.66667 O4 Rb Se -","- H10 O24 Rb6 Se6 -","6","1.5","SH0005","Makarova, I. P.","Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals","Acta Crystallographica Section B","1993","49","1","11","18","10.1107/S010876819200613X","","neutron","1.1674","Neutron","","","","","","","","","","","","","","","","","has coordinates","278197","2022-09-26","22:45:59",""
"2100898","10.622","0.004","4.622","0.001","7.575","0.003","89.35","0.03","110.84","0.03","102.13","0.03","339","0.2","","","","","","","","","","","","4","P 1","P 1","","","","","- H O4 Rb Se -","- H0.666667 O2 Rb0.666667 Se0.666667 -","- H2 O6 Rb2 Se2 -","3","3","SH0005","Makarova, I. P.","Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals","Acta Crystallographica Section B","1993","49","1","11","18","10.1107/S010876819200613X","","neutron","1.1674","Neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100899","19.852","0.008","4.622","0.001","7.575","0.003","90.64","0.03","90.04","0.03","102.75","0.03","677.9","0.4","","","","","","","","","","","","4","B 1","B 1","1","","","","- H O4 Rb Se -","- H O4 Rb Se -","- H6 O24 Rb6 Se6 -","6","","SH0005","Makarova, I. P.","Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals","Acta Crystallographica Section B","1993","49","1","11","18","10.1107/S010876819200613X","","neutron","1.1674","Neutron","","","","","","","","","","","","","","","","","has coordinates","214486","2020-10-21","18:00:00",""
"2100900","19.863","0.013","4.62","0.003","7.593","0.007","90","","90","","102.59","0.05","680","0.9","","","","","","","","","","","","4","B 1 1 2","B 2","5","","","","- H5 N O4 Se -","- H5.66667 N O4 Se -","- H34 N6 O24 Se6 -","6","1.5","SH0005","Makarova, I. P.","Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals","Acta Crystallographica Section B","1993","49","1","11","18","10.1107/S010876819200613X","","neutron","1.1674","Neutron","","","","","","","","","","","","","","","","","has coordinates","278197","2022-09-26","22:45:59",""
"2100901","19.754","0.008","4.607","0.001","7.55","0.002","90","","90","","102.59","0.03","670.6","0.4","","","","","","","","","","","","4","B 1 1 2","B 2","5","","","","- H5 N O4 Se -","- H5.66667 N O4 Se -","- H34 N6 O24 Se6 -","6","1.5","SH0005","Makarova, I. P.","Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals","Acta Crystallographica Section B","1993","49","1","11","18","10.1107/S010876819200613X","","neutron","1.1674","Neutron","","","","","","","","","","","","","","","","","has coordinates","278197","2022-09-26","22:45:59",""
"2100902","5.4021","0.0009","5.4021","0.0009","9.175","0.001","90","","90","","120","","231.88","0.06","","","","","","","","","","","","4","P 3 1 c","P 3 -2c","","","","","- Cr Li O4 Rb -","- Cr Li O4 Rb -","- Cr2 Li2 O8 Rb2 -","2","0.333333","SH0006","Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S.","Structure and twinning of RbLiCrO~4~ crystals","Acta Crystallographica Section B","1993","49","1","19","28","10.1107/S0108768192006141","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100903","5.423","0.001","5.423","0.001","9.161","0.001","90","","90","","120","","233.32","0.07","","","","","","","","","","","","4","P 3 1 c","P 3 -2c","","","","","- Cr Li O4 Rb -","- Cr Li O4 Rb -","- Cr2 Li2 O8 Rb2 -","2","0.333333","SH0006","Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S.","Structure and twinning of RbLiCrO~4~ crystals","Acta Crystallographica Section B","1993","49","1","19","28","10.1107/S0108768192006141","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100904","5.438","0.001","5.438","0.001","9.16","0.002","90","","90","","120","","234.59","0.08","","","","","","","","","","","","4","P 3 1 c","P 3 -2c","","","","","- Cr Li O4 Rb -","- Cr Li O4 Rb -","- Cr2 Li2 O8 Rb2 -","2","0.333333","SH0006","Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S.","Structure and twinning of RbLiCrO~4~ crystals","Acta Crystallographica Section B","1993","49","1","19","28","10.1107/S0108768192006141","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100905","5.453","0.001","5.453","0.001","9.151","0.001","90","","90","","120","","235.65","0.07","","","","","","","","","","","","4","P 3 1 c","P 3 -2c","","","","","- Cr Li O4 Rb -","- Cr Li O4 Rb -","- Cr2 Li2 O8 Rb2 -","2","0.333333","SH0006","Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S.","Structure and twinning of RbLiCrO~4~ crystals","Acta Crystallographica Section B","1993","49","1","19","28","10.1107/S0108768192006141","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100906","5.463","0.001","5.463","0.001","9.147","0.002","90","","90","","120","","236.41","0.08","","","","","","","","","","","","4","P 63","P 6c","","","","","- Cr Li O4 Rb -","- Cr Li O4 Rb -","- Cr2 Li2 O8 Rb2 -","2","0.333333","SH0006","Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S.","Structure and twinning of RbLiCrO~4~ crystals","Acta Crystallographica Section B","1993","49","1","19","28","10.1107/S0108768192006141","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100907","5.471","0.001","5.471","0.001","9.14","0.004","90","","90","","120","","236.92","0.12","","","","","","","","","","","","4","P 63","P 6c","","","","","- Cr Li O4 Rb -","- Cr Li O4 Rb -","- Cr2 Li2 O8 Rb2 -","2","0.333333","SH0006","Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S.","Structure and twinning of RbLiCrO~4~ crystals","Acta Crystallographica Section B","1993","49","1","19","28","10.1107/S0108768192006141","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100908","8.322","0.004","6.801","0.002","12.885","0.003","90","","91.74","0.03","90","","728.9","0.4","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H19 N O3 -","- C16 H19 N O3 -","- C32 H38 N2 O6 -","2","1","AB0285","Larsen, S.; de Diego, H. L.","A study of two polymorphic modifications of (<i>S</i>)-1-phenylethylammonium (<i>S</i>)-mandelate and the structural features of diastereomeric mandelate salts","Acta Crystallographica Section B","1993","49","2","303","309","10.1107/S0108768192007377","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2100909","11.2478","0.001","7.088","0.0006","14.684","0.002","90","","99.068","0.007","90","","1156","0.2","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C27 H30 N2 O4 -","- C27 H30 N2 O4 -","- C54 H60 N4 O8 -","2","1","AB0286","Larsen, S.; de Diego, H. L.; Kozma, D.","Optical resolution through diastereomeric salt formation: the crystal structures of cinchoninium (<i>R</i>)-mandelate and cinchoninium (<i>S</i>)-mandelate at low temperature","Acta Crystallographica Section B","1993","49","2","310","316","10.1107/S0108768192008371","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2100910","12.078","0.004","17.423","0.002","22.136","0.004","90","","90","","90","","4658.2","1.8","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C27 H30 N2 O4 -","- C27 H28.5 N2 O4 -","- C216 H228 N16 O32 -","8","2","AB0286","Larsen, S.; de Diego, H. L.; Kozma, D.","Optical resolution through diastereomeric salt formation: the crystal structures of cinchoninium (<i>R</i>)-mandelate and cinchoninium (<i>S</i>)-mandelate at low temperature","Acta Crystallographica Section B","1993","49","2","310","316","10.1107/S0108768192008371","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2100911","10.006","0.005","7.252","0.004","24.122","0.012","90","","98.96","0.04","90","","1729","1.6","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- Co D12 O10 S -","- Co D12 O10 S -","- Co8 D96 O80 S8 -","8","1","AB0287","Kellersohn, T.; Delaplane, R. G.; Olovsson, I.; McIntyre, G. J.","The experimental electron density in monoclinic cobalt sulfate hexahydrate, CoSO~4~.6D~2~O, at 25 K","Acta Crystallographica Section B","1993","49","2","179","192","10.1107/S0108768192008991","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100912","6.607","0.001","8.2157","0.0008","9.287","0.001","105.52","0.01","93.88","0.01","91.79","0.01","483.98","0.1","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C9 H14 N4 O -","- C9 H14 N4 O -","- C18 H28 N8 O2 -","2","1","AB0288","Kooijman, H.; Kanters, J. A.; Kroon, J.; Kelder, J.","Structure and conformation of the muscarinic agonists 3-(3-amino-1,2,4-oxadiazol-5-yl)-1-azabicyclo[2.2.2]octane and 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxaldehyde oxime and related tertiary amine, quaternary ammonium and sulfonium analogues","Acta Crystallographica Section B","1993","49","2","356","366","10.1107/S0108768192008383","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100913","6.843","0.003","6.997","0.003","9.837","0.004","89.72","0.03","87.78","0.04","75.69","0.04","456","0.3","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C7 H13 Cl N2 O -","- C7 H13 Cl N2 O -","- C14 H26 Cl2 N4 O2 -","2","1","AB0288","Kooijman, H.; Kanters, J. A.; Kroon, J.; Kelder, J.","Structure and conformation of the muscarinic agonists 3-(3-amino-1,2,4-oxadiazol-5-yl)-1-azabicyclo[2.2.2]octane and 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxaldehyde oxime and related tertiary amine, quaternary ammonium and sulfonium analogues","Acta Crystallographica Section B","1993","49","2","356","366","10.1107/S0108768192008383","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100914","5.254","0.001","17.48","0.001","10.23","0.001","90","","119.6","0.06","90","","816.9","0.5","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C7 H12 N O4 -","- C7 H12 N O4 -","- C28 H48 N4 O16 -","4","1","AL0543","Prasad, G. S.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXV. Structures of <small>DL</small>-proline hemisuccinic acid and glycyl-<small>L</small>-histidinium semisuccinate monohydrate and a comparative study of amino-acid and peptide complexes of succinic acid","Acta Crystallographica Section B","1993","49","2","348","356","10.1107/S0108768192008504","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100915","4.864","0.001","17.071","0.002","9.397","0.001","90","","90.58","","90","","780.2","0.2","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C12 H20 N4 O8 -","- C12 H20 N4 O8 -","- C24 H40 N8 O16 -","2","1","AL0543","Prasad, G. S.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXV. Structures of <small>DL</small>-proline hemisuccinic acid and glycyl-<small>L</small>-histidinium semisuccinate monohydrate and a comparative study of amino-acid and peptide complexes of succinic acid","Acta Crystallographica Section B","1993","49","2","348","356","10.1107/S0108768192008504","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2100916","10.332","0.004","6.01","0.005","4.692","0.002","90","","90","","90","","291.4","0.1","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Fe Li O4 P -","- Fe Li O4 P -","- Fe4 Li4 O16 P4 -","4","0.5","AS0589","Streltsov, V. A.; Belokoneva, E. L.; Tsirelson, V. G.; Hansen, N. K.","Multipole analysis of the electron density in triphylite, LiFePO~4~, using X-ray diffraction data","Acta Crystallographica Section B","1993","49","2","147","153","10.1107/S0108768192004701","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2100917","12.883","0.002","13.355","0.002","11.706","0.003","90","","90","","90","","2014","0.7","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C15 H29 Co N6 O5 -","- C15 H29 Co N6 O5 -","- C60 H116 Co4 N24 O20 -","4","1","AS0610","Takenaka, Y.; Ohashi, Y.; Tamura, T.; Uchida, A.; Sasada, Y.; Ohgo, Y.; Baba, S.","Crystalline-state racemization of a chiral cyanoethyl group connected by a hydrogen bond","Acta Crystallographica Section B","1993","49","2","272","277","10.1107/S0108768192007948","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100918","13.177","0.002","13.12","0.002","11.694","0.002","90","","90","","90","","2021.7","0.6","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C15 H29 Co N6 O5 -","- C18 H31 Co N7 O5 -","- C72 H124 Co4 N28 O20 -","4","1","AS0610","Takenaka, Y.; Ohashi, Y.; Tamura, T.; Uchida, A.; Sasada, Y.; Ohgo, Y.; Baba, S.","Crystalline-state racemization of a chiral cyanoethyl group connected by a hydrogen bond","Acta Crystallographica Section B","1993","49","2","272","277","10.1107/S0108768192007948","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100919","7.917","0.005","11.131","0.007","11.664","0.007","65.71","0.03","86.86","0.03","73.28","0.03","894.9","1","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C7 H18 Cl7 Cu3 N -","- C7 H18 Cl7 Cu3 N -","- C14 H36 Cl14 Cu6 N2 -","2","1","CD0089","Weise, S.; Willett, R. D.","Crystal structure of [(C~2~H~5~)~3~NCH~3~]Cu~3~Cl~7~: a new structural variant of the CuCl~2~ structure","Acta Crystallographica Section B","1993","49","2","283","289","10.1107/S0108768192009224","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100920","5.362","0.001","24.558","0.003","11.793","0.001","90","","96.42","0.01","90","","1543.2","0.4","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H17 N O6 -","- C17 H17 N O6 -","- C68 H68 N4 O24 -","4","1","CR0420","Pinkerton, A. A.; Gallacher, A. C.; Radil, M.; Kunze, A.; Allemann, S.; Vogel, P.","Structures of four <i>N</i>-benzoylaziridine and aziridinium <i>p</i>-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons","Acta Crystallographica Section B","1993","49","2","328","334","10.1107/S010876819200795X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2100921","14.16","0.004","5.514","0.001","23.792","0.007","90","","100.16","0.02","90","","1828.5","0.8","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H21 N O8 S -","- C17 H21 N O8 S -","- C68 H84 N4 O32 S4 -","4","1","CR0420","Pinkerton, A. A.; Gallacher, A. C.; Radil, M.; Kunze, A.; Allemann, S.; Vogel, P.","Structures of four <i>N</i>-benzoylaziridine and aziridinium <i>p</i>-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons","Acta Crystallographica Section B","1993","49","2","328","334","10.1107/S010876819200795X","","","0.7093","Mo","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2100922","21.501","0.006","5.476","0.002","15.858","0.002","90","","90.68","0.02","90","","1867","0.9","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C17 H21 N O8 S -","- C17 H21 N O8 S -","- C68 H84 N4 O32 S4 -","4","1","CR0420","Pinkerton, A. A.; Gallacher, A. C.; Radil, M.; Kunze, A.; Allemann, S.; Vogel, P.","Structures of four <i>N</i>-benzoylaziridine and aziridinium <i>p</i>-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons","Acta Crystallographica Section B","1993","49","2","328","334","10.1107/S010876819200795X","","","0.7093","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100923","5.654","0.001","8.088","0.003","16.223","0.007","103.78","0.03","90.35","0.03","98.29","0.02","712.4","0.4","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H14 N2 O4 -","- C16 H14 N2 O4 -","- C32 H28 N4 O8 -","2","1","CR0420","Pinkerton, A. A.; Gallacher, A. C.; Radil, M.; Kunze, A.; Allemann, S.; Vogel, P.","Structures of four <i>N</i>-benzoylaziridine and aziridinium <i>p</i>-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons","Acta Crystallographica Section B","1993","49","2","328","334","10.1107/S010876819200795X","","","0.7093","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100924","4.938","0.001","4.938","0.001","36.907","0.008","90","","90","","90","","899.9","0.3","","","","","","","","","","","","4","P 43","P 43","","","","","- C6 H14 N2 O6 -","- C6 H14 N2 O6 -","- C24 H56 N8 O24 -","4","1","CR0432","André, C.; Luger, P.; Fuhrhop, J.-H.; Rosengarten, B.","Molecular recognition in polyols: the structure of <small>L</small>-mannonic acid hydrazide revealing a common packing motif in different acyclic sugars","Acta Crystallographica Section B","1993","49","2","375","382","10.1107/S0108768192010978","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100925","9.4019","0.0009","5.4746","0.0003","4.4259","0.0002","90","","90","","90","","227.81","0.03","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Al2 Be O4 -","- Al2 Be O4 -","- Al8 Be4 O16 -","4","0.5","CR0439","Pilati, T.; Demartin, F.; Cariati, F.; Bruni, S.; Gramaccioli, C. M.","Atomic thermal parameters and thermodynamic functions for chrysoberyl (BeAl~2~O~4~) from vibrational spectra and transfer of empirical force fields","Acta Crystallographica Section B","1993","49","2","216","222","10.1107/S0108768192011601","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2100926","5.275","0.001","9.044","0.001","18.328","0.002","90","","90","","90","","874.4","0.2","","","","","","","","","","","","2","F d d d {origin @ 2 2 2}","F 2 2 -1d","","","","","- Cu Mg2 -","- Cu2 Mg4 -","- Cu32 Mg64 -","16","","DU0325","Gingl, F.; Selvam, P.; Yvon, K.","Structure refinement of Mg~2~Cu and a comparison of the Mg~2~Cu, Mg~2~Ni and Al~2~Cu structure types","Acta Crystallographica Section B","1993","49","2","201","203","10.1107/S0108768192008723","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100927","8.455","0.002","12.648","0.002","14.65","0.003","90","","90","","90","","1566.7","0.5","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C18 H19 N O3 -","- C18 H19 N O3 -","- C72 H76 N4 O12 -","4","1","HH0625","Wijayaratne, T.; Collins, N.; Li, Y.; Bruck, M. A.; Polt, R.","β-Alkoxy Schiff base‒oxazolidine tautomerism: solid-state structure of <i>N</i>-diphenylmethylene-<small>L</small>-threonine methyl ester","Acta Crystallographica Section B","1993","49","2","316","320","10.1107/S0108768192007778","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100928","13.451","0.008","7.007","0.004","17.864","0.012","90","","117.26","0.04","90","","1496.7","1.7","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C20 H14 N2 O2 -","- C20 H14 N2 O2 -","- C80 H56 N8 O8 -","4","1","HU0417","Clark, G. R.; Robinson, K.; Denny, W. A.; Lee, H. H.","Structures of quinone imine metabolites related to the anti-cancer drug amsacrine","Acta Crystallographica Section B","1993","49","2","342","347","10.1107/S0108768192009169","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100929","9.365","0.001","13.318","0.002","6.918","0.003","96.45","0.03","105.3","0.02","110.11","0.01","761.6","0.4","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H14 N2 O2 -","- C20 H14 N2 O2 -","- C40 H28 N4 O4 -","2","1","HU0417","Clark, G. R.; Robinson, K.; Denny, W. A.; Lee, H. H.","Structures of quinone imine metabolites related to the anti-cancer drug amsacrine","Acta Crystallographica Section B","1993","49","2","342","347","10.1107/S0108768192009169","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100930","8.091","0.007","10.078","0.002","11.716","0.003","108.39","0.02","99.63","0.04","95.87","0.03","881.4","0.8","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C22 H19 N3 O2 -","- C22 H19 N3 O2 -","- C44 H38 N6 O4 -","2","1","HU0417","Clark, G. R.; Robinson, K.; Denny, W. A.; Lee, H. H.","Structures of quinone imine metabolites related to the anti-cancer drug amsacrine","Acta Crystallographica Section B","1993","49","2","342","347","10.1107/S0108768192009169","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100931","7.185","0.002","10.85","0.006","9.6","0.004","90","","105.8","0.04","90","","720.1","0.6","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H18 N2 O3 -","- C15 H18 N2 O3 -","- C30 H36 N4 O6 -","2","1","LI0138","Kojić-Prodić, B.; Nigović, B.; Puntarec, V.; Tomić, S.; Magnus, V.","Structural comparison of biologically active and inactive conjugates of α-amino acids and the plant growth hormone (auxin) indole-3-acetic acid","Acta Crystallographica Section B","1993","49","2","367","374","10.1107/S0108768192010115","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2100932","11.134","0.007","7.689","0.002","15.548","0.01","90","","95.62","0.03","90","","1324.7","1.2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C14 H16 N2 O3 -","- C14 H16 N2 O3 -","- C56 H64 N8 O12 -","4","1","LI0138","Kojić-Prodić, B.; Nigović, B.; Puntarec, V.; Tomić, S.; Magnus, V.","Structural comparison of biologically active and inactive conjugates of α-amino acids and the plant growth hormone (auxin) indole-3-acetic acid","Acta Crystallographica Section B","1993","49","2","367","374","10.1107/S0108768192010115","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100933","11.347","0.002","11.162","0.002","6.668","0.002","90","","90","","90","","844.5","0.3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C5 H11 N3 O6 -","- C5 H11 N3 O6 -","- C20 H44 N12 O24 -","4","1","PA0280","Zyss, J.; Pecaut, J.; Levy, J. P.; Masse, R.","Synthesis and crystal structure of guanidinium <small>L</small>-monohydrogentartrate: encapsulation of an optically nonlinear octupolar cation","Acta Crystallographica Section B","1993","49","2","334","342","10.1107/S0108768192008395","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100934","22.454","0.006","15.129","0.002","5.189","0.002","90","","90","","90","","1762.7","0.9","","","","","","","","","","","","5","P 21 n b","","","","","","- C10 H12 Cr2 N6 O11 -","- C10 H12 Cr2 N6 O11 -","- C40 H48 Cr8 N24 O44 -","4","1","PA0281","Pecaut, J.; Masse, R.","Structure of bis(2-amino-5-nitropyridinium) dichromate as a step towards the design of efficient organic‒inorganic non-linear optical crystals","Acta Crystallographica Section B","1993","49","2","277","282","10.1107/S0108768192008553","","","0.55941","Ag","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100935","12.573","0.005","19.183","0.004","14.985","0.004","90","","110.14","0.02","90","","3393.2","1.8","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- Cl5 N O P2 -","- Cl5 N O P2 -","- Cl80 N16 O16 P32 -","16","4","SE0101","Belaj, F.","Structure of <i>N</i>-(dichlorophosphinoyl)phosphorimidic trichloride, Cl~3~PNP(O)Cl~2~, at 100 K","Acta Crystallographica Section B","1993","49","2","254","258","10.1107/S0108768192009406","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100936","7.8417","0.0006","7.8417","0.0006","5.0249","0.0003","90","","90","","90","","308.99","0.04","","","","","","","","","","","","4","P -4 21 m","P -4 2ab","","","","","- Ca2 Co O7 Si2 -","- Ca2 Co O7 Si2 -","- Ca4 Co2 O14 Si4 -","2","0.25","ST0589","Hagiya, K.; Ohmasa, M.; Iishi, K.","The modulated structure of synthetic Co-åkermanite, Ca~2~CoSi~2~O~7~","Acta Crystallographica Section B","1993","49","2","172","179","10.1107/S0108768192008048","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100937","5.627","0.003","5.627","0.003","33.39","0.01","90","","90","","120","","915.6","0.7","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","","","","","- Al10 Mg Na Nd O17 -","- Al11 Na2 Nd5 O22 -","- Al33 Na6 Nd15 O66 -","3","0.0833333","AB0294","Wolf, M.; Thomas, J. O.","Ionic distribution in the solid-state laser material Na^+^/Nd^3+^ β<i>''</i>-alumina","Acta Crystallographica Section B","1993","49","3","491","496","10.1107/S0108768193000916","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100938","9.668","0.001","9.6572","0.0008","10.623","0.001","74.161","0.008","74.675","0.008","88.974","0.008","918.67","0.16","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C3 H13 Al3.96 Cr0.04 N O18 P4 -","- C3 H13 Al4 Cr N O18 P4 -","- C6 H26 Al8 Cr2 N2 O36 P8 -","2","1","AL0541","Helliwell, M.; Kaucic, V.; Cheetham, G. M. T.; Harding, M. M.; Kariuki, B. M.; Rizkallah, P. J.","Structure determination from small crystals of two aluminophosphates CrAPO-14 and SAPO-43","Acta Crystallographica Section B","1993","49","3","413","420","10.1107/S0108768192009005","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100939","9.6455","0.0013","9.6406","0.0017","10.599","0.003","74.159","0.006","74.714","0.01","88.955","0.009","913.1","0.3","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C3 H13 Al3.96 Cr0.04 N O18 P4 -","- C3 H10 Al4 Cr N O18 P4 -","- C6 H20 Al8 Cr2 N2 O36 P8 -","2","1","AL0541","Helliwell, M.; Kaucic, V.; Cheetham, G. M. T.; Harding, M. M.; Kariuki, B. M.; Rizkallah, P. J.","Structure determination from small crystals of two aluminophosphates CrAPO-14 and SAPO-43","Acta Crystallographica Section B","1993","49","3","413","420","10.1107/S0108768192009005","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100940","14.158","0.002","14.441","0.001","10.062","0.002","90","","90","","90","","2057.2","0.5","","","","","","","","","","","","6","F d d d {origin @ -1 @ d d d}","F 2uv 2vw","","","","","- C3 H10 Al2 N O8 P2 -","","","8","","AL0541","Helliwell, M.; Kaucic, V.; Cheetham, G. M. T.; Harding, M. M.; Kariuki, B. M.; Rizkallah, P. J.","Structure determination from small crystals of two aluminophosphates CrAPO-14 and SAPO-43","Acta Crystallographica Section B","1993","49","3","413","420","10.1107/S0108768192009005","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100941","14.052","0.005","14.36","0.005","10.012","0.003","90","","90","","90","","2020.3","1.2","","","","","","","","","","","","6","F d d d {origin @ -1 @ d d d}","F 2uv 2vw","","","","","- C3 H10 Al2 N O8 P2 -","","","8","","AL0541","Helliwell, M.; Kaucic, V.; Cheetham, G. M. T.; Harding, M. M.; Kariuki, B. M.; Rizkallah, P. J.","Structure determination from small crystals of two aluminophosphates CrAPO-14 and SAPO-43","Acta Crystallographica Section B","1993","49","3","413","420","10.1107/S0108768192009005","","","0.895","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100942","10.942","0.001","5.158","0.001","25.726","0.002","90","","90","","90","","1451.9","0.3","","","","","","","","","","","","3","P m m a","-P 2a 2a","","","","","- O5 S Ti -","- O10 S2 Ti2 -","- O160 S32 Ti32 -","16","2","AL0545","Gatehouse, B. M.; Platts, S. N.; Williams, T. B.","Structure of anhydrous titanyl sulfate, titanyl sulfate monohydrate and prediction of a new structure","Acta Crystallographica Section B","1993","49","3","428","435","10.1107/S010876819201320X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100943","9.818","0.001","5.133","0.001","8.614","0.002","90","","90","","90","","434.11","0.14","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- H2 O6 S Ti -","- H2 O6 S Ti -","- H8 O24 S4 Ti4 -","4","1","AL0545","Gatehouse, B. M.; Platts, S. N.; Williams, T. B.","Structure of anhydrous titanyl sulfate, titanyl sulfate monohydrate and prediction of a new structure","Acta Crystallographica Section B","1993","49","3","428","435","10.1107/S010876819201320X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100944","8.544","0.001","10.973","0.001","7.972","0.001","90","","109.39","0.01","90","","705.01","0.14","","","","","","","","","","","","7","P 1 21/m 1","-P 2yb","11","","","","- C8 H32 Br2 Cl4 N8 O16 Pt2 -","- C8 H32 Br2 Cl4 N8 O16 Pt2 -","- C8 H32 Br2 Cl4 N8 O16 Pt2 -","1","0.25","AS0410","Toriumi, K.; Yamashita, M.; Kurita, S.; Murase, I.; Ito, T.","Phase transitions of the halogen-bridged <i>M</i>^II^‒<i>X</i>‒<i>M</i>^IV^ mixed-valence complexes [<i>M</i>(en)~2~][<i>M</i>X~2~(en)~2~](ClO~4~)~4~ (<i>M</i> = Pt,Pd; <i>X</i> = Cl, Br). Structural studies of the high- and low-temperature phases of [Pt(en)~2~][PtBr~2~(en)~2~](ClO~4~)~4~","Acta Crystallographica Section B","1993","49","3","497","506","10.1107/S0108768192009480","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","205956","2020-10-21","18:00:00",""
"2100945","13.563","0.002","10.939","0.003","9.664","0.002","90","","90","","90","","1433.8","0.5","","","","","","","","","","","","7","I c m a","-I 2b 2b","72","","","","- C8 H32 Br2 Cl4 N8 O16 Pt2 -","- C8 H32 Br2 Cl4 N8 O16 Pt2 -","- C16 H64 Br4 Cl8 N16 O32 Pt4 -","2","0.125","AS0410","Toriumi, K.; Yamashita, M.; Kurita, S.; Murase, I.; Ito, T.","Phase transitions of the halogen-bridged <i>M</i>^II^‒<i>X</i>‒<i>M</i>^IV^ mixed-valence complexes [<i>M</i>(en)~2~][<i>M</i>X~2~(en)~2~](ClO~4~)~4~ (<i>M</i> = Pt,Pd; <i>X</i> = Cl, Br). Structural studies of the high- and low-temperature phases of [Pt(en)~2~][PtBr~2~(en)~2~](ClO~4~)~4~","Acta Crystallographica Section B","1993","49","3","497","506","10.1107/S0108768192009480","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","205908","2020-10-21","18:00:00",""
"2100946","7.2716","0.0005","7.2716","0.0005","27.346","0.003","90","","90","","120","","1252.2","0.2","","","","","","","","","","","","3","R 3 2 :H","R 3 2""","155","","","","- Al9 Er Ni3 -","- Al9 Er Ni3 -","- Al54 Er6 Ni18 -","6","0.333333","DU0339","Gladyshevskii, R. E.; Cenzual, K.; Flack, H. D.; Parthé, E.","Structure of <i>R</i>Ni~3~Al~9~ (<i>R</i> = Y, Gd, Dy, Er) with either ordered or partly disordered arrangement of Al-atom triangles and rare-earth-metal atoms","Acta Crystallographica Section B","1993","49","3","468","474","10.1107/S010876819201173X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203318","2020-10-21","18:00:00",""
"2100947","7.3006","0.0009","7.3006","0.0009","27.478","0.005","90","","90","","120","","1464.5","0.4","","","","","","","","","","","","3","R 3 2 :H","R 3 2""","155","","","","- Al9 Gd Ni3 -","- Al9 Gd Ni3 -","- Al54 Gd6 Ni18 -","6","0.333333","DU0339","Gladyshevskii, R. E.; Cenzual, K.; Flack, H. D.; Parthé, E.","Structure of <i>R</i>Ni~3~Al~9~ (<i>R</i> = Y, Gd, Dy, Er) with either ordered or partly disordered arrangement of Al-atom triangles and rare-earth-metal atoms","Acta Crystallographica Section B","1993","49","3","468","474","10.1107/S010876819201173X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203317","2020-10-21","18:00:00",""
"2100948","7.2894","0.0007","7.2894","0.0007","27.43","0.005","90","","90","","120","","1457.5","0.3","","","","","","","","","","","","3","R 3 2 :H","R 3 2""","155","","","","- Al9 Ni3 Y -","- Al12 Ni3 Y1.5 -","- Al72 Ni18 Y9 -","6","0.333333","DU0339","Gladyshevskii, R. E.; Cenzual, K.; Flack, H. D.; Parthé, E.","Structure of <i>R</i>Ni~3~Al~9~ (<i>R</i> = Y, Gd, Dy, Er) with either ordered or partly disordered arrangement of Al-atom triangles and rare-earth-metal atoms","Acta Crystallographica Section B","1993","49","3","468","474","10.1107/S010876819201173X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203317","2020-10-21","18:00:00",""
"2100949","7.2723","0.0009","7.2723","0.0009","27.344","0.006","90","","90","","120","","1446.1","0.4","","","","","","","","","","","","3","R 3 2 :H","R 3 2""","155","","","","- Al9 Dy Ni3 -","- Al12 Dy1.5 Ni3 -","- Al72 Dy9 Ni18 -","6","0.333333","DU0339","Gladyshevskii, R. E.; Cenzual, K.; Flack, H. D.; Parthé, E.","Structure of <i>R</i>Ni~3~Al~9~ (<i>R</i> = Y, Gd, Dy, Er) with either ordered or partly disordered arrangement of Al-atom triangles and rare-earth-metal atoms","Acta Crystallographica Section B","1993","49","3","468","474","10.1107/S010876819201173X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203317","2020-10-21","18:00:00",""
"2100950","8.8142","0.0006","8.8142","0.0006","9.5692","0.0009","90","","90","","120","","643.83","0.09","","","","","","","","","","","","3","P 63/m m c","","","","","","- Al12 Gd3 Ru4 -","- Al22 Gd3 Ru4 -","- Al44 Gd6 Ru8 -","2","0.0833333","DU0343","Gladyshevskii, R. E.; Strusievicz, O. R.; Cenzual, K.; Parthé, E.","Structure of Gd~3~Ru~4~Al~12~, a new member of the EuMg~5.2~ structure family with minority-atom clusters","Acta Crystallographica Section B","1993","49","3","474","478","10.1107/S0108768192011510","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100951","7.864","0.004","11.876","0.005","14.936","0.008","90","","90","","90","","1394.9","1.2","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C8 H16 As Cl3 O4 -","- C24 As Cl3 O4 -","- C96 As4 Cl12 O16 -","4","0.5","HA0112","Alcock, N. W.; Ravindran, M.; Willey, G. R.","Preparations and structural correlations for the complexes of <i>M</i>^III^ halides (<i>M</i> = As, Sb, Bi) with crown ethers: structures of AsCl~3~.12-crown-4, AsCl~3~.15-crown-5, SbCl~3~.12-crown-4 and BiCl~3~.15-crown-5 and an evaluation of relative binding strengths for crown ligands","Acta Crystallographica Section B","1993","49","3","507","514","10.1107/S0108768192009595","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2100952","7.731","0.003","12.815","0.004","16.011","0.006","90","","90","","90","","1586.3","1","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C10 H20 As Cl3 O5 -","- C10 H20 As Cl3 O5 -","- C40 H80 As4 Cl12 O20 -","4","1","HA0112","Alcock, N. W.; Ravindran, M.; Willey, G. R.","Preparations and structural correlations for the complexes of <i>M</i>^III^ halides (<i>M</i> = As, Sb, Bi) with crown ethers: structures of AsCl~3~.12-crown-4, AsCl~3~.15-crown-5, SbCl~3~.12-crown-4 and BiCl~3~.15-crown-5 and an evaluation of relative binding strengths for crown ligands","Acta Crystallographica Section B","1993","49","3","507","514","10.1107/S0108768192009595","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100953","14.988","0.009","7.938","0.003","12.022","0.009","90","","90.49","0.05","90","","1430.3","1.5","","","","","","","","","","","","5","P 1 a 1","P -2ya","","","","","- C8 H16 Cl3 O4 Sb -","- C8 H14 Cl3 O4 Sb -","- C32 H56 Cl12 O16 Sb4 -","4","2","HA0112","Alcock, N. W.; Ravindran, M.; Willey, G. R.","Preparations and structural correlations for the complexes of <i>M</i>^III^ halides (<i>M</i> = As, Sb, Bi) with crown ethers: structures of AsCl~3~.12-crown-4, AsCl~3~.15-crown-5, SbCl~3~.12-crown-4 and BiCl~3~.15-crown-5 and an evaluation of relative binding strengths for crown ligands","Acta Crystallographica Section B","1993","49","3","507","514","10.1107/S0108768192009595","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100954","7.692","0.002","13.285","0.003","15.939","0.004","90","","90","","90","","1628.8","0.7","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C10 H20 Bi Cl3 O5 -","- C10 H20 Bi Cl3 O5 -","- C40 H80 Bi4 Cl12 O20 -","4","1","HA0112","Alcock, N. W.; Ravindran, M.; Willey, G. R.","Preparations and structural correlations for the complexes of <i>M</i>^III^ halides (<i>M</i> = As, Sb, Bi) with crown ethers: structures of AsCl~3~.12-crown-4, AsCl~3~.15-crown-5, SbCl~3~.12-crown-4 and BiCl~3~.15-crown-5 and an evaluation of relative binding strengths for crown ligands","Acta Crystallographica Section B","1993","49","3","507","514","10.1107/S0108768192009595","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100955","7.482","0.002","9.775","0.002","10.019","0.001","116","0.01","102","0.02","96.78","0.02","625.7","0.2","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C11 H15 N5 S -","- C11 H15 N5 S -","- C22 H30 N10 S2 -","2","1","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","1.54018","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100956","8.67","0.004","14.095","0.004","11.682","0.002","90","","99.32","","90","","1408.7","0.8","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C12 H17 N5 O S -","- C12 H17 N5 O S -","- C48 H68 N20 O4 S4 -","4","1","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100957","10.928","0.004","9.183","0.002","14.229","0.008","90","","100.4","0.8","90","","1404","4","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C11 H14 Br N5 S -","- C11 H14 Br N5 S -","- C44 H56 Br4 N20 S4 -","4","1","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100958","15.57","0.008","10.39","0.003","17.383","0.004","90","","99.38","0.02","90","","2774.5","1.8","","","","","","","","","","","","4","I 1 2/c 1","","","","","","- C12 H19 N5 O -","- C12 H19 N5 O -","- C96 H152 N40 O8 -","8","1","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","1.54018","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100959","7.86","0.002","9.388","0.001","9.706","0.001","92.96","0.01","95.89","0.01","91.49","0.01","711.1","0.2","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C13 H21 N5 O -","- C13 H21 N5 O -","- C26 H42 N10 O2 -","2","1","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","1.54018","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100960","23.78","0.004","9.162","0.002","28.144","0.005","90","","111.47","0.01","90","","5706.3","1.9","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","","","- C13 H19 N5 O -","- C13 H19 N5 O -","- C208 H304 N80 O16 -","16","2","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208158","2020-10-21","18:00:00",""
"2100961","4.6267","0.0003","13.846","0.001","19.828","0.002","90","","93.14","0.01","90","","1268.3","0.18","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H16 F N5 -","- C12 H16 F N5 -","- C48 H64 F4 N20 -","4","1","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","1.54018","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100962","14.104","0.008","12.678","0.004","7.812","0.003","90","","101.92","0.04","90","","1366.7","1.1","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C12 H16 Br N5 -","- C12 H16 Br N5 -","- C48 H64 Br4 N20 -","4","1","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100963","7.7","0.001","9.331","0.001","10.767","0.001","78.52","0.01","85.56","0.01","76.46","0.01","736.66","0.15","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C13 H21 N5 O2 -","- C13 H21 N5 O2 -","- C26 H42 N10 O4 -","2","1","HA0114","Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.","Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine","Acta Crystallographica Section B","1993","49","3","547","559","10.1107/S0108768193000217","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100964","5.135","0.001","24.556","0.005","9.496","0.002","90","","105.33","0.03","90","","1154.8","0.4","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H13 N O4 -","- C11 H10 N O5 -","- C44 H40 N4 O20 -","4","1","HU0416","Feeder, N.; Jones, W.","Crystal structures and polymorphism in aliphatic <i>p</i>-amidobenzoic acids","Acta Crystallographica Section B","1993","49","3","541","546","10.1107/S0108768193000515","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100965","5.12","0.006","6.595","0.002","15.786","0.003","100.98","0.02","94.48","0.05","98.15","0.05","515","0.6","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C11 H13 N O3 -","- C11 H12 N O3 -","- C22 H24 N2 O6 -","2","1","HU0416","Feeder, N.; Jones, W.","Crystal structures and polymorphism in aliphatic <i>p</i>-amidobenzoic acids","Acta Crystallographica Section B","1993","49","3","541","546","10.1107/S0108768193000515","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100966","5.081","0.004","24.066","0.006","9.662","0.004","90","","82.06","0.06","90","","1170.1","1.1","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C12 H15 N O3 -","- C12 H15 N O3 -","- C48 H60 N4 O12 -","4","1","HU0416","Feeder, N.; Jones, W.","Crystal structures and polymorphism in aliphatic <i>p</i>-amidobenzoic acids","Acta Crystallographica Section B","1993","49","3","541","546","10.1107/S0108768193000515","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100967","5.176","0.001","6.731","0.005","22.127","0.017","92.79","0.06","91.13","0.04","100.04","0.04","757.9","0.8","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H23 N O3 -","- C16 H21 N O3 -","- C32 H42 N2 O6 -","2","1","HU0416","Feeder, N.; Jones, W.","Crystal structures and polymorphism in aliphatic <i>p</i>-amidobenzoic acids","Acta Crystallographica Section B","1993","49","3","541","546","10.1107/S0108768193000515","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100968","6.957","0.002","17.108","0.001","20.477","0.006","90","","90","","90","","2437.2","1","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C27 H32 N2 O6 -","- C27 H32 N2 O6 -","- C108 H128 N8 O24 -","4","1","KA0021","Oleksyn, B. J.; Serda, P.","Salt-bridge formation by <i>Cinchona</i> alkaloids: quininium salicylate monohydrate","Acta Crystallographica Section B","1993","49","3","530","534","10.1107/S0108768192011832","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","191100","2020-10-21","18:00:00",""
"2100969","10.0209","0.0008","15.661","0.001","14.0914","0.0008","90","","101.216","0.005","90","","2169.3","0.5","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C4 H21 Al3 N4 Ni O18 P4 -","- C4 H21 Al3 N4 Ni O18 P4 -","- C16 H84 Al12 N16 Ni4 O72 P16 -","4","1","LI0137","Helliwell, M.; Gallois, B.; Kariuki, B. M.; Kaucic, V.; Helliwell, J. R.","A two-wavelength crystallographic study of a new aluminophosphate containing nickel","Acta Crystallographica Section B","1993","49","3","420","428","10.1107/S0108768192011042","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100970","10.03","0.02","15.67","0.02","14.14","0.02","90","","101.3","0.1","90","","2180","5","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C4 H21 Al3 N4 Ni O18 P4 -","- C4 H21 Al3 N4 Ni O18 P4 -","- C16 H84 Al12 N16 Ni4 O72 P16 -","4","1","LI0137","Helliwell, M.; Gallois, B.; Kariuki, B. M.; Kaucic, V.; Helliwell, J. R.","A two-wavelength crystallographic study of a new aluminophosphate containing nickel","Acta Crystallographica Section B","1993","49","3","420","428","10.1107/S0108768192011042","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100971","10.082","0.003","15.523","0.005","16.301","0.005","87.32","0.03","77","0.03","79.7","0.02","2445.7","0.8","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C40 H65 N7 O10 -","- C40 H65 N7 O12 -","- C80 H130 N14 O24 -","2","1","MU0298","Vlassi, M.; Brueckner, H.; Kokkinidis, M.","Peptide with built-in conformational constraints: structure of Z-(Aib)~7~-O^<i>t^</i>Bu","Acta Crystallographica Section B","1993","49","3","560","564","10.1107/S0108768192007171","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100973","12.712","0.005","30.83","0.02","14.745","0.006","90","","88.02","0.01","90","","5775","5","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C39 H85 Mo5 N5 O23 S2 -","- C39 Mo5 N5 O23 S2 -","- C156 Mo20 N20 O92 S8 -","4","1","MU0303","Maginn, S. J.; Harding, M. M.; Campbell, J. W.","Structure determination of a complex pentamolybdodisulfate from synchrotron radiation Laue diffraction photographs: derivation and application of a wavelength-dependent absorption correction","Acta Crystallographica Section B","1993","49","3","520","524","10.1107/S0108768192011662","","","0.6","synchrotron","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100974","17.87","0.005","12.045","0.004","18.641","0.003","90","","100.66","0.03","90","","3943.1","1.9","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- C22 H23 Ir N2 O4 -","- C22 H23 Ir N2 O4 -","- C176 H184 Ir8 N16 O32 -","8","1","MU0305","Ziessel, R.; Noblat-Chardon, S.; Deronzier, A.; Matt, D.; Toupet, L.; Balgroune, F.; Grandjean, D.","Comparative structural studies of [(η^5^-Me~5~C~5~)Ir^I^(2,2'-bipyridine‒4,4'-COOH)] and [(η^5^-Me~5~C~5~)Ir^III^{2,2'-bipyridine-4,4'-COO(CH~2~)~3~-pyrrole}Cl]ClO~4~","Acta Crystallographica Section B","1993","49","3","515","519","10.1107/S0108768192012060","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100975","9.87","0.003","14.908","0.008","25.931","0.005","90","","96.91","0.02","90","","3788","2","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","","","","","- C36 H41 Cl2 Ir N4 O8 -","- C36 H41 Cl2 Ir N4 O12 -","- C144 H164 Cl8 Ir4 N16 O48 -","4","1","MU0305","Ziessel, R.; Noblat-Chardon, S.; Deronzier, A.; Matt, D.; Toupet, L.; Balgroune, F.; Grandjean, D.","Comparative structural studies of [(η^5^-Me~5~C~5~)Ir^I^(2,2'-bipyridine‒4,4'-COOH)] and [(η^5^-Me~5~C~5~)Ir^III^{2,2'-bipyridine-4,4'-COO(CH~2~)~3~-pyrrole}Cl]ClO~4~","Acta Crystallographica Section B","1993","49","3","515","519","10.1107/S0108768192012060","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100976","3.0933","0.0002","3.1336","0.0002","7.7005","0.0005","90","","90","","90","","74.642","0.008","","","","","","","","","","","","3","P m m m","-P 2 2","","","","","- B Mg3 N3 -","- B Mg3 N3 -","- B Mg3 N3 -","1","0.125","OH0030","Hiraguchi, H.; Hashizume, H.; Sasaki, S.; Nakano, S.; Fukunaga, O.","Structure of a high-pressure polymorph of Mg~3~BN~3~ determined from X-ray powder data","Acta Crystallographica Section B","1993","49","3","478","483","10.1107/S0108768192013533","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100977","29.617","0.009","13.185","0.003","9.013","0.002","90","","90","","90","","3519.6","1.5","","","","","","","","","","","","5","P c a b","-P 2bc 2ac","61","","","","- C5 H7 N3 O6 S -","- C5 H7 N3 O6 S -","- C80 H112 N48 O96 S16 -","16","2","PA0284","Pecaut, J.; Le Fur, Y.; Masse, R.","Crystal engineering and structural investigations of the 2-amino-5-nitropyridinium salts C~5~H~6~N~3~O~2~^+^.HSO~4~^{-^} and C~5~H~6~N~3~O~2~^+^.H~2~AsO~4~^{-^}","Acta Crystallographica Section B","1993","49","3","535","541","10.1107/S0108768192011431","","","0.5608","Ag","","","","","","","","","","","","","","","","","has coordinates","205962","2020-10-21","18:00:00",""
"2100978","25.777","0.005","6.333","0.002","5.814","0.004","90","","90","","90","","949.1","0.7","","","","","","","","","","","","5","P n a 21","P 2c -2n","","","","","- C5 H8 As N3 O6 -","- C5 H8 As N3 O6 -","- C20 H32 As4 N12 O24 -","4","1","PA0284","Pecaut, J.; Le Fur, Y.; Masse, R.","Crystal engineering and structural investigations of the 2-amino-5-nitropyridinium salts C~5~H~6~N~3~O~2~^+^.HSO~4~^{-^} and C~5~H~6~N~3~O~2~^+^.H~2~AsO~4~^{-^}","Acta Crystallographica Section B","1993","49","3","535","541","10.1107/S0108768192011431","","","0.5608","Ag","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100979","5.6206","0.0003","5.6206","0.0003","33.703","0.005","90","","90","","120","","922.07","0.15","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- Al11 Mg Na O19 U2 -","- Al11 Na8 O34 U6 -","- Al33 Na24 O102 U18 -","3","0.0833333","AB0295","Wolf, M.; Wendsjö, Å.; Thomas, J. O.; Barrie, J. D.","Structure of the luminescent system Na^+^/UO~2~^+^ β''-alumina","Acta Crystallographica Section B","1993","49","4","610","614","10.1107/S0108768193000928","","","0.71073","molybdenum","","","","","","","","","","","","","","","","","has coordinates","203327","2020-10-21","18:00:00",""
"2100980","16.304","0.006","20.321","0.008","15.939","0.006","90","","102.25","0.02","90","","5161","3","","","","","","","","","","","","5","I 1 2/c 1","-I 2yc","15","","","","- C42 H60 N12 O12 S2 -","- C42 H60 N12 O12 S2 -","- C168 H240 N48 O48 S8 -","4","0.5","AB0298","Caira, M. R.; Mohamed, R.","Stabilizing role of included solvent in ternary complexation: synthesis, structures and thermal analyses of three 18-crown-6/sulfonamide/acetonitrile inclusion compounds","Acta Crystallographica Section B","1993","49","4","760","768","10.1107/S0108768193001454","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","209107","2020-10-21","18:00:00",""
"2100981","8.355","0.004","40.104","0.004","9.339","0.002","90","","111.13","0.03","90","","2918.8","1.7","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C23 H36 N4 O8 S2 -","- C23 H36 N4 O8 S2 -","- C92 H144 N16 O32 S8 -","4","1","AB0298","Caira, M. R.; Mohamed, R.","Stabilizing role of included solvent in ternary complexation: synthesis, structures and thermal analyses of three 18-crown-6/sulfonamide/acetonitrile inclusion compounds","Acta Crystallographica Section B","1993","49","4","760","768","10.1107/S0108768193001454","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2100982","13.558","0.003","14.57","0.003","11.404","0.001","90","","95.38","0.01","90","","2242.8","0.7","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C38 H54 N10 O10 S2 -","- C38 H54 N10 O10 S2 -","- C76 H108 N20 O20 S4 -","2","0.5","AB0298","Caira, M. R.; Mohamed, R.","Stabilizing role of included solvent in ternary complexation: synthesis, structures and thermal analyses of three 18-crown-6/sulfonamide/acetonitrile inclusion compounds","Acta Crystallographica Section B","1993","49","4","760","768","10.1107/S0108768193001454","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100983","20.79","0.01","12.453","0.006","4.149","0.001","90","","90","","90","","1074.2","0.8","","","","","","","","","","","","3","C m m m","-C 2 2","","","","","- Ba4 Nb14 O23 -","- Ba4 Nb14 O23 -","- Ba8 Nb28 O46 -","2","0.125","AB0304","Svensson, G.; Grins, J.","Structure of Ba~4~Nb~14~O~23~","Acta Crystallographica Section B","1993","49","4","626","631","10.1107/S0108768193003088","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100984","4.6497","0.0006","4.6497","0.0006","3.0836","0.0006","90","","90","","90","","66.67","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","","","","","- F2 Ni -","- F2 Ni -","- F4 Ni2 -","2","0.125","AL0547","Costa, M. M. R.; Paixão, J. A.; de Almeida, M. J. M.; Andrade, L. C. R.","Charge densities of two rutile structures: NiF~2~ and CoF~2~","Acta Crystallographica Section B","1993","49","4","591","599","10.1107/S0108768193001624","","","0.7017","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100985","4.6497","0.0006","4.6497","0.0006","3.0836","0.0006","90","","90","","90","","66.67","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","","","","","- F2 Ni -","- F2 Ni -","- F4 Ni2 -","2","0.125","AL0547","Costa, M. M. R.; Paixão, J. A.; de Almeida, M. J. M.; Andrade, L. C. R.","Charge densities of two rutile structures: NiF~2~ and CoF~2~","Acta Crystallographica Section B","1993","49","4","591","599","10.1107/S0108768193001624","","","0.7017","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100986","4.695","0.0007","4.695","0.0007","3.1817","0.0005","90","","90","","90","","70.1","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","","","","","- Co F2 -","- Co F2 -","- Co2 F4 -","2","0.125","AL0547","Costa, M. M. R.; Paixão, J. A.; de Almeida, M. J. M.; Andrade, L. C. R.","Charge densities of two rutile structures: NiF~2~ and CoF~2~","Acta Crystallographica Section B","1993","49","4","591","599","10.1107/S0108768193001624","","","0.7017","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100987","4.695","0.0007","4.695","0.0007","3.1817","0.0005","90","","90","","90","","70.1","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","","","","","- Co F2 -","- Co F2 -","- Co2 F4 -","2","0.125","AL0547","Costa, M. M. R.; Paixão, J. A.; de Almeida, M. J. M.; Andrade, L. C. R.","Charge densities of two rutile structures: NiF~2~ and CoF~2~","Acta Crystallographica Section B","1993","49","4","591","599","10.1107/S0108768193001624","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100988","10.261","","14.03","","5.1566","","90","","90","","90","","742.354","","","","","","","","","","","","","4","P b 21 a","P -2a -2ab","","","","","- Al Na O4 Si -","- Al2 Na2 O8 Si2 -","- Al8 Na8 O32 Si8 -","4","1","AL0548","Withers, R. L.; Thompson, J. G.","Modulation wave approach to the structural parameterization and Rietveld refinement of low carnegieite","Acta Crystallographica Section B","1993","49","4","614","626","10.1107/S010876819300134X","","neutron","2.5717","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100989","9.388","0.002","9.388","0.002","6.991","0.005","90","","90","","120","","533.6","0.6","","","","","","","","","","","","5","P 63/m","-P 6c","","","","","- C4 H12 Br3 Cd N -","- C9 Br3 Cd N -","- C18 Br6 Cd2 N2 -","2","0.166667","AL0552","Aguirre-Zamalloa, G.; Madariaga, G.; Couzi, M.; Breczewski, T.","X-ray diffraction study of the ferroelectric phase transition of (CH~3~)~4~NCdBr~3~ (TMCB)","Acta Crystallographica Section B","1993","49","4","691","698","10.1107/S010876819300182X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100990","9.219","0.004","9.219","0.004","20.86","0.01","90","","90","","120","","1535.4","1.2","","","","","","","","","","","","5","P 61","P 61","","","","","- C4 H12 Br3 Cd N -","- C4 H12 Br3 Cd N -","- C24 H72 Br18 Cd6 N6 -","6","1","AL0552","Aguirre-Zamalloa, G.; Madariaga, G.; Couzi, M.; Breczewski, T.","X-ray diffraction study of the ferroelectric phase transition of (CH~3~)~4~NCdBr~3~ (TMCB)","Acta Crystallographica Section B","1993","49","4","691","698","10.1107/S010876819300182X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100991","9.388","0.002","9.388","0.002","6.991","0.005","90","","90","","120","","533.6","0.6","","","","","","","","","","","","5","P 63/m","-P 6c","","","","","- C4 H12 Br3 Cd N -","- C24 Br3 Cd N -","- C48 Br6 Cd2 N2 -","2","0.166667","AL0552","Aguirre-Zamalloa, G.; Madariaga, G.; Couzi, M.; Breczewski, T.","X-ray diffraction study of the ferroelectric phase transition of (CH~3~)~4~NCdBr~3~ (TMCB)","Acta Crystallographica Section B","1993","49","4","691","698","10.1107/S010876819300182X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100992","4.991","0.002","4.991","0.002","17.062","0.002","90","","90","","120","","368.1","0.3","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","calcite","- C Ca O3 -","- C Ca O3 -","- C6 Ca6 O18 -","6","0.166667","AS0621","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.","X-ray study of the electron density in calcite, CaCo~3~","Acta Crystallographica Section B","1993","49","4","636","641","10.1107/S0108768193002575","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","205135","2020-10-21","18:00:00",""
"2100993","6.729","0.002","9.176","0.002","9.49","0.003","94.49","0.02","107.42","0.02","103.12","0.02","537.7","0.3","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C11 H12 Cl2 -","- C11 H12 Cl2 -","- C22 H24 Cl4 -","2","1","CR0431","Lukin, K. A.; Kozhushkov, S. I.; Zefirov, N. S.; Yufit, D. S.; Struchkov, Y. T.","Geometry of three-membered rings in triangulanes: an X-ray structural study and additivity scheme for carbon–carbon bond lengths in triangulanes","Acta Crystallographica Section B","1993","49","4","704","708","10.1107/S0108768192013612","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100994","7.433","0.005","9.508","0.006","10.12","0.009","111.69","0.02","93.81","0.06","100.23","0.05","647.1","0.9","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C13 H14 Br2 -","- C13 H14 Br2 -","- C26 H28 Br4 -","2","1","CR0431","Lukin, K. A.; Kozhushkov, S. I.; Zefirov, N. S.; Yufit, D. S.; Struchkov, Y. T.","Geometry of three-membered rings in triangulanes: an X-ray structural study and additivity scheme for carbon–carbon bond lengths in triangulanes","Acta Crystallographica Section B","1993","49","4","704","708","10.1107/S0108768192013612","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100995","11.549","0.003","12.528","0.002","16.931","0.002","91.13","0.01","99.45","0.02","114.87","0.02","2181.5","0.8","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C50 H39 Ir N3 O P2 -","- C56 H30 Ir N3 O P2 -","- C112 H60 Ir2 N6 O2 P4 -","2","1","CR0435","Wang, J.-C.; Shih, L. J.; Chen, Y.-J.; Wang, Y.; Fronczek, F. R.; Watkins, S. F.","Structure of <i>trans</i>-<i>M</i>(CO)(C~4~N~3~)(PPh~3~)~2~.1.5C~6~H~6~ (<i>M</i> = Ir and Rh): the pyramidal geometry of the tricyanomethanide anion (C~4~N~3~^{-^})","Acta Crystallographica Section B","1993","49","4","680","685","10.1107/S0108768193001466","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100996","11.33","0.004","12.337","0.004","16.908","0.004","91.61","0.02","99.6","0.03","114.48","0.03","2108.3","1.3","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C50 H39 Ir N3 O P2 -","- C57 H30 Ir N4 O P2 -","- C114 H60 Ir2 N8 O2 P4 -","2","1","CR0435","Wang, J.-C.; Shih, L. J.; Chen, Y.-J.; Wang, Y.; Fronczek, F. R.; Watkins, S. F.","Structure of <i>trans</i>-<i>M</i>(CO)(C~4~N~3~)(PPh~3~)~2~.1.5C~6~H~6~ (<i>M</i> = Ir and Rh): the pyramidal geometry of the tricyanomethanide anion (C~4~N~3~^{-^})","Acta Crystallographica Section B","1993","49","4","680","685","10.1107/S0108768193001466","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100997","11.759","0.003","11.779","0.005","16.352","0.003","102.21","0.02","104.61","0.02","94.92","0.03","2118.8","1.2","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C50 H39 N3 O P2 Rh -","- C50 H36 N3 O P2 Rh -","- C100 H72 N6 O2 P4 Rh2 -","2","1","CR0435","Wang, J.-C.; Shih, L. J.; Chen, Y.-J.; Wang, Y.; Fronczek, F. R.; Watkins, S. F.","Structure of <i>trans</i>-<i>M</i>(CO)(C~4~N~3~)(PPh~3~)~2~.1.5C~6~H~6~ (<i>M</i> = Ir and Rh): the pyramidal geometry of the tricyanomethanide anion (C~4~N~3~^{-^})","Acta Crystallographica Section B","1993","49","4","680","685","10.1107/S0108768193001466","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100998","6.733","0.001","6.831","0.001","24.486","0.002","90","","90","","90","","1126.2","0.3","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 N2 O5 S -","- C9 H12 N2 O5 S -","- C36 H48 N8 O20 S4 -","4","1","GR0211","Li, H.; Kennedy, S. D.; Goldstein, B. M.","Solid-state and solution conformations of isotiazofurin: crystallographic, computational and ^1^H NMR studies","Acta Crystallographica Section B","1993","49","4","729","738","10.1107/S0108768193001053","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100999","17.7366","0.0017","9.8219","0.0007","9.0558","0.0011","90","","90","","90","","1577.6","0.3","","","","","","","","","","","","3","P b c 21","P 2c -2b","","","","","- C12 H24 S4 -","- C12 H24 S4 -","- C48 H96 S16 -","4","1","HA0116","Blake, A. J.; Gould, R. O.; Halcrow, M. A.; Schröder, M.","Conformational studies on [16]aneS~4~. Structures of α- and β-[16]aneS~4~ ([16]aneS~4~ = 1,5,9,13-tetrathiacyclohexadecane)","Acta Crystallographica Section B","1993","49","4","773","779","10.1107/S0108768193001910","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101000","5.5605","0.0019","8.124","0.002","17.662","0.01","90","","96.108","0.017","90","","793.3","0.6","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C12 H24 S4 -","- C12 H24 S4 -","- C24 H48 S8 -","2","1","HA0116","Blake, A. J.; Gould, R. O.; Halcrow, M. A.; Schröder, M.","Conformational studies on [16]aneS~4~. Structures of α- and β-[16]aneS~4~ ([16]aneS~4~ = 1,5,9,13-tetrathiacyclohexadecane)","Acta Crystallographica Section B","1993","49","4","773","779","10.1107/S0108768193001910","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101001","12.1646","0.0005","5.5988","0.0002","12.389","0.002","90","","90.47","0.01","90","","843.75","0.14","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C21 H15 N3 O2 -","- C21 H15 N3 O2 -","- C42 H30 N6 O4 -","2","1","HH0630","Duke, N. E. C.; Codding, P. W.","Structural and molecular modeling studies of quinazolinone anticonvulsants","Acta Crystallographica Section B","1993","49","4","719","726","10.1107/S0108768193000576","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2101002","10.9354","0.0006","14.502","0.001","13.019","0.001","90","","114.481","0.004","90","","1879","0.2","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C21 H14 Cl N3 O2 -","- C21 H14 Cl N3 O2 -","- C84 H56 Cl4 N12 O8 -","4","1","HH0630","Duke, N. E. C.; Codding, P. W.","Structural and molecular modeling studies of quinazolinone anticonvulsants","Acta Crystallographica Section B","1993","49","4","719","726","10.1107/S0108768193000576","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2101003","5.618","0.002","30.329","0.007","10.456","0.004","90","","98.21","0.02","90","","1763.3","1","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 N3 O2 -","- C22 H17 N3 O2 -","- C88 H68 N12 O8 -","4","1","HH0630","Duke, N. E. C.; Codding, P. W.","Structural and molecular modeling studies of quinazolinone anticonvulsants","Acta Crystallographica Section B","1993","49","4","719","726","10.1107/S0108768193000576","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2101004","13.9347","0.0007","9.6794","0.0006","25.962","0.001","90","","90","","90","","3501.7","0.3","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C21 H14 Cl N3 O2 -","- C21 H14 Cl N3 O2 -","- C168 H112 Cl8 N24 O16 -","8","1","HH0630","Duke, N. E. C.; Codding, P. W.","Structural and molecular modeling studies of quinazolinone anticonvulsants","Acta Crystallographica Section B","1993","49","4","719","726","10.1107/S0108768193000576","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2101005","10.2078","0.0004","10.237","0.001","35.676","0.003","90","","90","","90","","3728","0.5","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C23 H18 N2 O2 -","- C23 H18 N2 O2 -","- C184 H144 N16 O16 -","8","1","HH0630","Duke, N. E. C.; Codding, P. W.","Structural and molecular modeling studies of quinazolinone anticonvulsants","Acta Crystallographica Section B","1993","49","4","719","726","10.1107/S0108768193000576","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2101006","10.713","0.001","11.991","0.001","8.177","0.001","95.71","0.01","105.14","0.01","79.61","0.01","995.81","0.18","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C26 H20 O4 -","- C26 O4 -","- C52 O8 -","2","1","HH0631","Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","4","754","760","10.1107/S0108768193001144","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101007","10.206","0.003","16.485","0.001","11.758","0.004","90","","95.48","0.02","90","","1969.2","0.9","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C26 H20 O4 -","- C26 O4 -","- C104 O16 -","4","1","HH0631","Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","4","754","760","10.1107/S0108768193001144","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101008","11.074","0.002","25.298","0.006","7.668","0.002","94.22","0.02","94.53","0.02","101.77","0.02","2087.6","0.8","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C26 H20 O4 -","- C26 O4 -","- C104 O16 -","4","2","HH0631","Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","4","754","760","10.1107/S0108768193001144","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101009","8.762","0.001","13.984","0.001","16.569","0.001","90","","90","","90","","2030.2","0.3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C24 H23 N O5 -","- C24 H23 N O5 -","- C96 H92 N4 O20 -","4","1","MU0306","Lenstra, A. T. H.; Geise, H. J.; De Vos, E.; Esmans, E. L.; Alderweireldt, F. C.; Dillen, J. L. M.","2-(2,4:3,5-Di-<i>O</i>-benzylidene-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>allo</i>-pentitol-1-yl)pyridine, C~24~H~23~NO~5~","Acta Crystallographica Section B","1993","49","4","699","703","10.1107/S0108768192013296","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101010","16.48","0.02","6.399","0.003","13.88","0.01","90","","113.5","0.08","90","","1342","2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C14 H17 N3 O2 -","- C14 H17 N3 O2 -","- C56 H68 N12 O8 -","4","1","OH0029","Kawai, T.; Endo, Y.; Shudo, K.; Itai, A.; Yamaguchi, K.","Structures of two indolactams","Acta Crystallographica Section B","1993","49","4","769","773","10.1107/S0108768193001806","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101011","15.248","0.005","17.578","0.005","6.01","0.001","90","","92.01","0.02","90","","1609.9","0.7","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H23 N3 O2 -","- C17 H23 N3 O2 -","- C68 H92 N12 O8 -","4","1","OH0029","Kawai, T.; Endo, Y.; Shudo, K.; Itai, A.; Yamaguchi, K.","Structures of two indolactams","Acta Crystallographica Section B","1993","49","4","769","773","10.1107/S0108768193001806","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101012","9.677","0.007","10.96","0.006","16.392","0.008","95.95","0.05","97.85","0.05","115.13","0.05","1533.7","1.8","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C44 H32 N4 Ni S32 -","- C56 H56 N4 Ni S32 -","- C56 H56 N4 Ni S32 -","1","0.5","PA0283","Fettouhi, M.; Ouahab, L.; Grandjean, D.; Toupet, L.","Structures at 293 and 100 K of β-tetrakis[bis(ethylenedithio)tetrathiafulvalene] tetracyanonickelate(II): β-[BEDT-TTF]~4~[Ni(CN)~4~]","Acta Crystallographica Section B","1993","49","4","685","691","10.1107/S0108768192010279","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101013","9.721","0.004","10.761","0.004","16.431","0.005","95.87","0.03","98.17","0.04","115.71","0.03","1506.8","1.1","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C44 H32 N4 Ni S32 -","- C44 H32 N4 Ni S32 -","- C44 H32 N4 Ni S32 -","1","0.5","PA0283","Fettouhi, M.; Ouahab, L.; Grandjean, D.; Toupet, L.","Structures at 293 and 100 K of β-tetrakis[bis(ethylenedithio)tetrathiafulvalene] tetracyanonickelate(II): β-[BEDT-TTF]~4~[Ni(CN)~4~]","Acta Crystallographica Section B","1993","49","4","685","691","10.1107/S0108768192010279","","","0.71073","molybdenum","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101014","13.826","0.003","13.826","0.003","11.186","0.003","90","","90","","120","","2138.3","0.9","","","","","","","","","","","","5","P 6/m m m","-P 6 2","","","","","- C10 H18 N O7 Si4 -","- C19 H36 N4.75 O17.5 Si2.83333 -","- C228 H432 N57 O210 Si34 -","12","0.5","SH0023","Miehe, G.; Vogt, T.; Fuess, H.; Müller, U.","A study of disorder in the SiO~2~ host lattice of dodecasil 1H using synchrotron radiation","Acta Crystallographica Section B","1993","49","4","745","754","10.1107/S0108768193001326","","","0.78914","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","203284","2020-10-21","18:00:00",""
"2101015","28.883","0.003","15.189","0.002","15.566","0.002","90","","100.37","0.01","90","","6717.3","1.4","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C38 H40 O8 -","- C38 O8 -","- C304 O64 -","8","2","SH0026","Steiner, T.; Hinrichs, W.; Saenger, W.; Gigg, R.","`Jumping crystals': X-ray structures of the three crystalline phases of (±)-3,4-di-<i>O</i>-acetyl-1,2,5,6-tetra-<i>O</i>-benzyl-<i>myo</i>-inositol","Acta Crystallographica Section B","1993","49","4","708","718","10.1107/S0108768193000795","","","1.542","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101016","14.269","0.002","14.862","0.002","16.506","0.003","90","","103.21","0.01","90","","3407.7","0.9","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C38 H40 O8 -","- C38 O8 -","- C152 O32 -","4","1","SH0026","Steiner, T.; Hinrichs, W.; Saenger, W.; Gigg, R.","`Jumping crystals': X-ray structures of the three crystalline phases of (±)-3,4-di-<i>O</i>-acetyl-1,2,5,6-tetra-<i>O</i>-benzyl-<i>myo</i>-inositol","Acta Crystallographica Section B","1993","49","4","708","718","10.1107/S0108768193000795","","","1.542","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101017","14.464","0.006","14.923","0.005","16.385","0.006","90","","102.73","0.03","90","","3450","2","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C38 H40 O8 -","- C38 O8 -","- C152 O32 -","4","1","SH0026","Steiner, T.; Hinrichs, W.; Saenger, W.; Gigg, R.","`Jumping crystals': X-ray structures of the three crystalline phases of (±)-3,4-di-<i>O</i>-acetyl-1,2,5,6-tetra-<i>O</i>-benzyl-<i>myo</i>-inositol","Acta Crystallographica Section B","1993","49","4","708","718","10.1107/S0108768193000795","","","1.542","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101018","16.261","0.008","15.23","0.008","14.385","0.007","90","","96.73","0.04","90","","3538","3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C38 H40 O8 -","- C38 O8 -","- C152 O32 -","4","1","SH0026","Steiner, T.; Hinrichs, W.; Saenger, W.; Gigg, R.","`Jumping crystals': X-ray structures of the three crystalline phases of (±)-3,4-di-<i>O</i>-acetyl-1,2,5,6-tetra-<i>O</i>-benzyl-<i>myo</i>-inositol","Acta Crystallographica Section B","1993","49","4","708","718","10.1107/S0108768193000795","","","1.542","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101019","5.1138","0.0002","8.8569","0.0004","19.1851","0.001","90","","95.484","0.004","90","","864.96","0.07","","","","","","","","","","","","9","C 1 c 1","C -2yc","","","","","- Al4 Ca Fe H2 Li Mg Na O12 Si -","- Al4 Ca H4 Li O12 Si2 -","- Al16 Ca4 H16 Li4 O48 Si8 -","4","1","SH0027","Kassner, D.; Baur, W. H.; Joswig, W.; Eichhorn, K.; Wendschuh-Josties, M.; Kupcik, V.","A test of the importance of weak reflections in resolving a space-group ambiguity involving the presence or absence of an inversion centre","Acta Crystallographica Section B","1993","49","4","646","654","10.1107/S010876819300309X","","","0.5607","Ag","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101020","7.989","0.001","16.543","0.002","11.416","0.001","90","","106.48","0.01","90","","1446.8","0.3","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H13 Ca Na2 O13 -","- C8 H12 Ca Na2 O13 -","- C32 H48 Ca4 Na8 O52 -","4","1","ST0595","Emge, T. J.; Oliver, J. D.; Connor, D. S.; Thoman, S. M.; Jason, M. E.","Structure of disodium monocalcium tartrate monosuccinate trihydrate, Na~2~(CaTMS).3H~2~O","Acta Crystallographica Section B","1993","49","4","675","679","10.1107/S0108768193000680","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101021","17.715","0.005","13.156","0.004","17.749","0.005","90","","112.22","0.03","90","","3829","2","22","2","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C47 H37 Fe O3 P Sn -","- C47 H37 Fe O3 P Sn -","- C188 H148 Fe4 O12 P4 Sn4 -","4","1","ST0609","Gibson, D. H.; Richardson, J. F.; Mbadike, O. P.","1-Carbonyl-μ-carboxylato-1κ<i>C</i>:2κ<i>O</i>:2κ<i>O</i>'-1-η^5^-indenyl-2,2,2-triphenyl-1-(triphenylphosphine)irontin","Acta Crystallographica Section B","1993","49","4","784","786","10.1107/S0108768193005245","","","0.71073","MoKα","","","0.027","","","0.031","","","","","1.16","1.16","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101022","10.162","0.002","5.867","0.001","15.021","0.002","90","","90","0.01","90","","895.6","0.3","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- K3 Na O8 Se2 -","- K3 Na O8 Se2 -","- K12 Na4 O32 Se8 -","4","0.5","AL0550","Fábry, J.; Breczewski, T.; Petrícek, V.","Structure determination of the ferroelastic triple-twinned phase of K~3~Na(SeO~4~)~2~ at 291 K and its parent phase at 390 K","Acta Crystallographica Section B","1993","49","5","826","832","10.1107/S0108768193003702","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101023","5.906","0.003","5.906","0.001","7.552","0.002","90","","90","","120","","228.13","0.14","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","","","","","- K3 Na O8 Se2 -","- K3 Na O8 Se2 -","- K3 Na O8 Se2 -","1","0.0833333","AL0550","Fábry, J.; Breczewski, T.; Petrícek, V.","Structure determination of the ferroelastic triple-twinned phase of K~3~Na(SeO~4~)~2~ at 291 K and its parent phase at 390 K","Acta Crystallographica Section B","1993","49","5","826","832","10.1107/S0108768193003702","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101024","4.013","0.0006","4.013","0.0006","13.088","0.002","90","","90","","90","","210.78","0.04","","","","","","","","","","","","3","I 4/m m m","-I 4 2","","","","","- F4 K2 Ni -","- F4 K2 Ni -","- F8 K4 Ni2 -","2","0.0625","AS0627","Yeh, S. K.; Wu, S. Y.; Lee, C. S.; Wang, Y.","Electron-density distribution in a crystal of potassium tetrafluoronickelate, K~2~NiF~4~","Acta Crystallographica Section B","1993","49","5","806","811","10.1107/S0108768193003246","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101025","8.712","0.005","13.306","0.007","9.531","0.006","90","","96.51","0.05","90","","1097.7","1.1","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H29 Co N6 O4 -","- C19 H29 Co N6 O4 -","- C38 H58 Co2 N12 O8 -","2","1","AS0632","Takenaka, Y.; Kojima, Y.; Ohashi, Y.","Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime","Acta Crystallographica Section B","1993","49","5","852","859","10.1107/S010876819300374X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101026","8.746","0.005","13.332","0.006","9.538","0.003","90","","96.6","0.03","90","","1104.8","0.9","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H29 Co N6 O4 -","- C19 H29 Co N6 O4 -","- C38 H58 Co2 N12 O8 -","2","1","AS0632","Takenaka, Y.; Kojima, Y.; Ohashi, Y.","Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime","Acta Crystallographica Section B","1993","49","5","852","859","10.1107/S010876819300374X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101027","8.777","0.002","13.39","0.003","9.54","0.002","90","","96.79","0.03","90","","1113.3","0.4","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H29 Co N6 O4 -","- C19 H29 Co N6 O4 -","- C38 H58 Co2 N12 O8 -","2","1","AS0632","Takenaka, Y.; Kojima, Y.; Ohashi, Y.","Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime","Acta Crystallographica Section B","1993","49","5","852","859","10.1107/S010876819300374X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101028","8.818","0.002","13.426","0.003","9.553","0.002","90","","96.93","0.02","90","","1122.7","0.4","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H29 Co N6 O4 -","- C19 H29 Co N6 O4 -","- C38 H58 Co2 N12 O8 -","2","1","AS0632","Takenaka, Y.; Kojima, Y.; Ohashi, Y.","Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime","Acta Crystallographica Section B","1993","49","5","852","859","10.1107/S010876819300374X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101029","8.818","0.006","13.713","0.006","9.419","0.005","90","","98.8","0.08","90","","1125.5","1.1","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H29 Co N6 O4 -","- C19 H28 Co N6 O4 -","- C38 H56 Co2 N12 O8 -","2","1","AS0632","Takenaka, Y.; Kojima, Y.; Ohashi, Y.","Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime","Acta Crystallographica Section B","1993","49","5","852","859","10.1107/S010876819300374X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","206195","2020-10-21","18:00:00",""
"2101030","16.783","0.005","10.739","0.003","6.826","0.004","90","","99.76","0.04","90","","1212.5","0.9","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H33 Co N6 O6 -","- C19 H33 Co N6 O6 -","- C38 H66 Co2 N12 O12 -","2","1","AS0632","Takenaka, Y.; Kojima, Y.; Ohashi, Y.","Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime","Acta Crystallographica Section B","1993","49","5","852","859","10.1107/S010876819300374X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101031","16.938","0.006","10.758","0.004","6.848","0.005","90","","99.84","0.05","90","","1229.5","1.1","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H33 Co N6 O6 -","- C19 H33 Co N6 O6 -","- C38 H66 Co2 N12 O12 -","2","1","AS0632","Takenaka, Y.; Kojima, Y.; Ohashi, Y.","Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime","Acta Crystallographica Section B","1993","49","5","852","859","10.1107/S010876819300374X","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101032","17.012","0.002","21.042","0.002","7.6465","0.0006","90","","90","","90","","2737.2","0.5","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","","","","","- C19 H16 O -","- C19 H16 O -","- C152 H128 O8 -","8","1","CR0438","Desiraju, G. R.; Kashino, S.; Coombs, M. M.; Glusker, J. P.","C‒H···O packing motifs in some cyclopenta[<i>a</i>]phenanthrenes","Acta Crystallographica Section B","1993","49","5","880","892","10.1107/S0108768193001703","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101033","3.589","0.008","3.589","0.008","4.9111","0.0014","90","","90","","120","","54.8","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","","","","","- Ca H2 O2 -","- Ca H4 O4 -","- Ca H4 O4 -","1","0.0833333","DU0369","Desgranges, L.; Grebille, D.; Calvarin, G.; Chevrier, G.; Floquet, N.; Niepce, J.-C.","Hydrogen thermal motion in calcium hydroxide: Ca(OH)~2~","Acta Crystallographica Section B","1993","49","5","812","817","10.1107/S0108768193003556","","neutron","0.833","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101034","11.741","0.006","16.155","0.005","25.895","0.007","90","","90","","90","","4912","3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C58 H47 N O12 -","- C58 H47 N O12 -","- C232 H188 N4 O48 -","4","1","HH0626","Forman, J. E.; Marsh, R. E.; Schaefer, W. P.; Dougherty, D. A.","Structure of a cyclophane host molecule","Acta Crystallographica Section B","1993","49","5","892","896","10.1107/S0108768193002435","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","194481","2020-10-21","18:00:00",""
"2101035","10.087","0.001","16.207","0.001","11.233","0.001","90","","107.64","0.01","90","","1750","0.3","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C21 H17 Cl O4 -","- C21 H17 Cl O4 -","- C84 H68 Cl4 O16 -","4","1","HH0634","Chen, J.; Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","5","905","909","10.1107/S0108768193004641","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101036","13.893","0.001","15.968","0.002","8.191","0.002","98.13","0.02","91.78","0.02","99.54","0.01","1771.2","0.5","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C21 H17 Cl O4 -","- C21.5 H18.5 Cl O4 -","- C86 H74 Cl4 O16 -","4","2","HH0634","Chen, J.; Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","5","905","909","10.1107/S0108768193004641","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101037","14.777","0.001","8.581","0.001","15.192","0.001","90","","112.1","0.01","90","","1784.8","0.3","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C21 H17 Cl O4 -","- C21 H17 Cl O4 -","- C84 H68 Cl4 O16 -","4","1","HH0634","Chen, J.; Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Crystal structure correlations in the photochemistry of dimethyl 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1993","49","5","905","909","10.1107/S0108768193004641","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101038","9.393","0.002","12.666","0.002","6.061","0.001","90","","107.16","0.01","90","","689","0.2","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- Cu D20 N2 O14 S2 -","- N2 O14 S2 -","- N4 O28 S4 -","2","0.5","HL0025","Figgis, B. N.; Iversen, B. B.; Larson, F. K.; Reynolds, P. A.","<i>X</i>‒<i>N</i> study of the electron density in (ND~4~)~2~Cu(SO~4~)~2~.6D~2~O at 9 K: flexible radial functions are vital","Acta Crystallographica Section B","1993","49","5","794","806","10.1107/S0108768193002812","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101039","5.889","0.003","11.784","0.004","8.226","0.002","90","","90","","90","","570.9","0.4","","","","","","","","","","","","3","P b a m","-P 2 2ab","","","","","- O3 Pb Zr -","- O5.5 Pb Zr -","- O44 Pb8 Zr8 -","8","1","HU0418","Glazer, A. M.; Roleder, K.; Dec, J.","Structure and disorder in single-crystal lead zirconate, PbZrO~3~","Acta Crystallographica Section B","1993","49","5","846","852","10.1107/S0108768193005129","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101040","13.408","0.001","8.762","0.001","13.431","0.001","90","","117.5","0.01","90","","1399.6","0.3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C18 H14 O3 -","- C18 H14 O3 -","- C72 H56 O12 -","4","1","LI0143","Kumar, V. A.; Venkatesan, K.","Studies on photochromism of a thermally stable fulgide in the crystalline state: X-ray crystallographic investigation of (<i>E</i>)-2-isopropylidene-3-(1-naphthylmethylene)succinic anhydride","Acta Crystallographica Section B","1993","49","5","896","900","10.1107/S0108768193002253","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101041","7.679","0.002","13.368","0.002","11.756","0.002","90","","92.62","0.02","90","","1205.5","0.4","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H16 N2 O2 -","- C11 H16 N2 O2 -","- C44 H64 N8 O8 -","4","1","LI0144","Dastidar, P.; Guru Row, T. N.; Venkatesan, K.","Structural studies of `push–pull' butadienes","Acta Crystallographica Section B","1993","49","5","900","905","10.1107/S0108768193002265","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101042","8.833","0.001","9.419","0.002","9.52","0.001","106.77","0.01","93.14","0.01","109.61","0.01","704.2","0.2","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C14 H12 N2 S2 -","- C14 H12 N2 S2 -","- C28 H24 N4 S4 -","2","1","LI0144","Dastidar, P.; Guru Row, T. N.; Venkatesan, K.","Structural studies of `push–pull' butadienes","Acta Crystallographica Section B","1993","49","5","900","905","10.1107/S0108768193002265","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101043","17.468","0.001","13.75","0.04","15.218","0.001","90","","125.49","0.01","90","","2976","9","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C16 H18 N2 O2 -","- C16 H18 N2 O2 -","- C128 H144 N16 O16 -","8","1","LI0144","Dastidar, P.; Guru Row, T. N.; Venkatesan, K.","Structural studies of `push‒pull' butadienes","Acta Crystallographica Section B","1993","49","5","900","905","10.1107/S0108768193002265","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101044","9.951","0.001","10.04","0.001","14.764","0.002","90","","98.67","0.01","90","","1458.2","0.3","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H15 N3 S -","- C15 H15 N3 S -","- C60 H60 N12 S4 -","4","1","LI0144","Dastidar, P.; Guru Row, T. N.; Venkatesan, K.","Structural studies of `push–pull' butadienes","Acta Crystallographica Section B","1993","49","5","900","905","10.1107/S0108768193002265","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101045","10.1776","0.0005","10.1776","0.0005","2.9614","0.0002","90","","90","","90","","306.75","0.03","","","","","","","","","","","","3","I 4/m","-I 4","","","","","- K O16 Ti8 -","- K2 O16 Ti8 -","- K2 O16 Ti8 -","1","0.0625","OH1010","Sasaki, T.; Watanabe, M.; Fujiki, Y.","Structure of K~1.0~Ti~8~O~16~ and K~0.0~Ti~8~O~16~","Acta Crystallographica Section B","1993","49","5","838","841","10.1107/S0108768193004677","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101046","10.164","0.002","10.164","0.002","2.9631","0.0007","90","","90","","90","","306.11","0.11","","","","","","","","","","","","3","I 4/m","-I 4","","","","","- K0 O16 Ti8 -","- K2 O16 Ti8 -","- K2 O16 Ti8 -","1","0.0625","OH1010","Sasaki, T.; Watanabe, M.; Fujiki, Y.","Structure of K~1.0~Ti~8~O~16~ and K~0.0~Ti~8~O~16~","Acta Crystallographica Section B","1993","49","5","838","841","10.1107/S0108768193004677","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101047","14.4803","0.0001","14.4803","0.0001","14.4803","0.0001","90","","90","","90","","3036.22","0.04","","","","","","","","","","","","6","I -4 3 m","I -4 2 3","","","","","- Al12 Cs H44 N11 O96 Si36 -","- Cs12 N72 O96 Si48 -","- Cs12 N72 O96 Si48 -","1","0.0208333","SH0025","Bieniok, A.; Baur, W. H.","Phase transition of zeolite NH~4~-Rho to a high-temperature but low-volume form","Acta Crystallographica Section B","1993","49","5","817","822","10.1107/S0108768193003568","","","1.54056","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101048","14.8168","0.0002","14.8168","0.0002","14.8168","0.0002","90","","90","","90","","3252.84","0.08","","","","","","","","","","","","6","I -4 3 m","I -4 2 3","","","","","- Al12 Cs H44 N11 O96 Si36 -","- Cs12 N12 O96 Si48 -","- Cs12 N12 O96 Si48 -","1","0.0208333","SH0025","Bieniok, A.; Baur, W. H.","Phase transition of zeolite NH~4~-Rho to a high-temperature but low-volume form","Acta Crystallographica Section B","1993","49","5","817","822","10.1107/S0108768193003568","","","1.54056","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101049","6.386","","10.43","","3.798","","90","","90","","90","","252.97","","","","","","","","","","","","","2","C 2 2 2","C 2 2","","","","","- O8 W3 -","- O8 W3 -","- O16 W6 -","2","0.25","AB0311","Sundberg, M.; Zakharov, N. D.; Zibrov, I. P.; Barabanenkov, Yu. A.; Filonenko, V. P.; Werner, P.","Two high-pressure tungsten oxide structures of W~3~O~8~ stoichiometry deduced from high-resolution electron microscopy images","Acta Crystallographica Section B","1993","49","6","951","958","10.1107/S0108768193005701","","","0.71069","electron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101050","10.35","","13.99","","3.774","","90","","90","","90","","546.462","","","","","","","","","","","","","2","P 21 21 2","P 2 2ab","","","","","- O8 W3 -","- O8 W3 -","- O32 W12 -","4","1","AB0311","Sundberg, M.; Zakharov, N. D.; Zibrov, I. P.; Barabanenkov, Yu. A.; Filonenko, V. P.; Werner, P.","Two high-pressure tungsten oxide structures of W~3~O~8~ stoichiometry deduced from high-resolution electron microscopy images","Acta Crystallographica Section B","1993","49","6","951","958","10.1107/S0108768193005701","","","0.71069","electron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101051","20.2","0.02","4.91","0.002","12.054","0.009","90","","90.02","0.04","90","","1195.5","1.6","","","","","","","","","","","","5","I 1 2/a 1","-I 2ya","","","","","- C12 H8 Cl2 O2 S -","- C12 H8 Cl2 O2 S -","- C48 H32 Cl8 O8 S4 -","4","0.5","AL0558","Zúñiga, F. J.; Pérez-Mato, J. M.; Breczewski, T.","Structure of the incommensurate phase of 4,4'-dichlorobiphenyl sulfone at 90 K","Acta Crystallographica Section B","1993","49","6","1060","1068","10.1107/S0108768193008195","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101052","4.754","0.0005","4.754","0.0005","12.982","0.0006","90","","90","","120","","254.09","0.06","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","AS0628","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.","Synchrotron X-ray study of the electron density in α-Al~2~O~3~","Acta Crystallographica Section B","1993","49","6","973","980","10.1107/S0108768193006901","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","203286","2020-10-21","18:00:00",""
"2101053","4.754","0.0005","4.754","0.0005","12.982","0.0006","90","","90","","120","","254.09","0.06","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","AS0628","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.","Synchrotron X-ray study of the electron density in α-Al~2~O~3~","Acta Crystallographica Section B","1993","49","6","973","980","10.1107/S0108768193006901","","","0.6991","electron","","","","","","","","","","","","","","","","","has coordinates","203286","2020-10-21","18:00:00",""
"2101054","4.754","0.0005","4.754","0.0005","12.982","0.0006","90","","90","","120","","254.09","0.06","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","AS0628","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.","Synchrotron X-ray study of the electron density in α-Al~2~O~3~","Acta Crystallographica Section B","1993","49","6","973","980","10.1107/S0108768193006901","","","0.9","electron","","","","","","","","","","","","","","","","","has coordinates","203286","2020-10-21","18:00:00",""
"2101055","4.754","0.0005","4.754","0.0005","12.982","0.0006","90","","90","","120","","254.09","0.06","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","AS0628","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.","Synchrotron X-ray study of the electron density in α-Al~2~O~3~","Acta Crystallographica Section B","1993","49","6","973","980","10.1107/S0108768193006901","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","203286","2020-10-21","18:00:00",""
"2101056","4.754","0.0005","4.754","0.0005","12.982","0.0006","90","","90","","120","","254.09","0.06","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","AS0628","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.","Synchrotron X-ray study of the electron density in α-Al~2~O~3~","Acta Crystallographica Section B","1993","49","6","973","980","10.1107/S0108768193006901","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","203286","2020-10-21","18:00:00",""
"2101057","4.635","0.001","4.635","0.001","15.023","0.002","90","","90","","120","","279.5","0.09","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","","","","","- C Mg O3 -","- C Mg O3 -","- C6 Mg6 O18 -","6","0.166667","AS0629","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.","X-ray study of the electron density in magnesite MgCO~3~","Acta Crystallographica Section B","1993","49","6","980","984","10.1107/S0108768193006615","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101058","10.941","0.002","5.3813","0.0005","5.6684","0.0004","90","","92.116","0.008","90","","333.51","0.07","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C12 H8 N4 O8 -","2","0.5","AS0633","Tonogaki, M.; Kawata, T.; Ohba, S.; Iwata, Y.; Shibuya, I.","Electron-density distribution in crystals of <i>p</i>-nitrobenzene derivatives","Acta Crystallographica Section B","1993","49","6","1031","1039","10.1107/S0108768193005130","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101059","12.857","0.001","5.0272","0.0002","20.997","0.002","90","","97.072","0.008","90","","1346.81","0.18","","","","","","","","","","","","4","A 1 2/a 1","-A 2ya","","","","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C56 H40 N8 O32 -","8","1","AS0633","Tonogaki, M.; Kawata, T.; Ohba, S.; Iwata, Y.; Shibuya, I.","Electron-density distribution in crystals of <i>p</i>-nitrobenzene derivatives","Acta Crystallographica Section B","1993","49","6","1031","1039","10.1107/S0108768193005130","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101060","7.393","0.002","6.8005","0.0009","13.814","0.002","90","","90.88","0.01","90","","694.4","0.2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C7 H6 N2 O3 -","- C7 H6 N2 O3 -","- C28 H24 N8 O12 -","4","1","AS0633","Tonogaki, M.; Kawata, T.; Ohba, S.; Iwata, Y.; Shibuya, I.","Electron-density distribution in crystals of <i>p</i>-nitrobenzene derivatives","Acta Crystallographica Section B","1993","49","6","1031","1039","10.1107/S0108768193005130","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101061","6.2336","0.0006","4.8377","0.0005","24.352","0.002","90","","94.87","0.08","90","","731.71","0.15","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C7 H5 N2 O3 -","- C7 H6 N2 O3 -","- C28 H24 N8 O12 -","4","1","AS0633","Tonogaki, M.; Kawata, T.; Ohba, S.; Iwata, Y.; Shibuya, I.","Electron-density distribution in crystals of <i>p</i>-nitrobenzene derivatives","Acta Crystallographica Section B","1993","49","6","1031","1039","10.1107/S0108768193005130","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101062","12.122","0.002","6.0276","0.0009","8.487","0.001","90","","92.72","0.01","90","","619.42","0.16","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N2 O2 -","- C6 H6 N2 O2 -","- C24 H24 N8 O8 -","4","1","AS0633","Tonogaki, M.; Kawata, T.; Ohba, S.; Iwata, Y.; Shibuya, I.","Electron-density distribution in crystals of <i>p</i>-nitrobenzene derivatives","Acta Crystallographica Section B","1993","49","6","1031","1039","10.1107/S0108768193005130","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101063","11.723","0.002","15.658","0.003","11.118","0.002","98.71","0.02","90.17","0.04","98.52","0.03","1994.3","0.7","","","","","","","","","","","","5","P 1","P 1","1","","","","- C15 H27 Co N6 O4 -","- C15 Co N6 O4 -","- C60 Co4 N24 O16 -","4","4","AS0637","Takenaka, Y.; Ohashi, Y.; Tamura, T.; Uchida, A.; Sasada, Y.","Three polymorphs of (<i>rac</i>-1-cyanoethyl)(pyrrolidine)cobaloxime","Acta Crystallographica Section B","1993","49","6","1015","1020","10.1107/S0108768193007347","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","278201","2022-09-27","00:27:37",""
"2101064","16.621","0.002","18.803","0.002","9.155","0.001","90","","105.03","0.02","90","","2763.3","0.6","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C24 H36 Co N6 O4 -","- C25 H38 Co N6 O4 -","- C100 H152 Co4 N24 O16 -","4","1","AS0637","Takenaka, Y.; Ohashi, Y.; Tamura, T.; Uchida, A.; Sasada, Y.","Three polymorphs of (<i>rac</i>-1-cyanoethyl)(pyrrolidine)cobaloxime","Acta Crystallographica Section B","1993","49","6","1015","1020","10.1107/S0108768193007347","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101065","9.125","0.001","15.82","0.002","9.348","0.001","90","","102.57","0.01","90","","1317.1","0.3","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H34 Co N5 O8 -","- C22 H34 Co N5 O8 -","- C44 H68 Co2 N10 O16 -","2","1","AS0638","Sakai, Y.; Ohashi, Y.; Yamanaka, M.; Kobayashi, Y.; Arai, Y.; Ohgo, Y.","Crystalline-state reaction of cobaloxime complexes. 17. Requirements for racemization of the bulky dimethoxycarbonylethyl group","Acta Crystallographica Section B","1993","49","6","1010","1014","10.1107/S0108768193007104","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101066","9.803","0.003","15.554","0.003","9.267","0.003","90","","117.24","0.02","90","","1256.3","0.7","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H36 Co N5 O9 -","- C18 H36 Co N5 O9 -","- C36 H72 Co2 N10 O18 -","2","1","AS0638","Sakai, Y.; Ohashi, Y.; Yamanaka, M.; Kobayashi, Y.; Arai, Y.; Ohgo, Y.","Crystalline-state reaction of cobaloxime complexes. 17. Requirements for racemization of the bulky dimethoxycarbonylethyl group","Acta Crystallographica Section B","1993","49","6","1010","1014","10.1107/S0108768193007104","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101067","9.0985","0.0005","5.4154","0.0003","30.235","0.002","90","","101.233","0.001","90","","1461.2","0.15","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- C12 H10 O6 P2 Zr -","- C12 O6 P2 Zr -","- C48 O24 P8 Zr4 -","4","0.5","CR0443","Poojary, M. D.; Hu, H.-L.; Campbell, III, F. L.; Clearfield, A.","Determination of crystal structures from limited powder data sets: crystal structure of zirconium phenylphosphonate","Acta Crystallographica Section B","1993","49","6","996","1001","10.1107/S0108768193006937","","","1.3087","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101068","18.364","0.004","10.485","0.003","9.031","0.004","90","","90","","90","","1738.9","1","","","","","","","","","","","","3","P n a 21","P 2c -2n","","","","","- C21 H18 O4 -","- C21 H18 O4 -","- C84 H72 O16 -","4","1","HH0633","Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Cyclooctatetraene formation in the photolyses of dibenzobarrelene diesters","Acta Crystallographica Section B","1993","49","6","1049","1052","10.1107/S0108768193006196","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101069","9.121","0.001","20.486","0.001","10.028","0.001","90","","100.91","0.01","90","","1839.9","0.3","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C22 H20 O4 -","- C22 H20 O4 -","- C88 H80 O16 -","4","1","HH0633","Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.","Cyclooctatetraene formation in the photolyses of dibenzobarrelene diesters","Acta Crystallographica Section B","1993","49","6","1049","1052","10.1107/S0108768193006196","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101070","8.2455","0.0004","5.0866","0.0003","10.3659","0.0005","90","","90","","90","","434.76","0.04","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Au Ce Cu5 -","- Au Ce Cu5 -","- Au4 Ce4 Cu20 -","4","0.5","SE0121","Ruck, M.; Portisch, G.; Schlager, H. G.; Sieck, M.; Löhneysen, H. v.","Structure and electrical resistivity of the heavy fermion compound CeCu~5~Au","Acta Crystallographica Section B","1993","49","6","936","941","10.1107/S0108768193005233","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101071","12.255","0.017","12.866","0.014","12.522","0.012","90","","100.53","0.09","90","","1941","4","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H18 P6 S5 -","- C8 H18 P6 S5 -","- C32 H72 P24 S20 -","4","1","SE0124","Blachnik, R.; Lönnecke, P.; Engelen, B.; Boldt, K.","P~6~S~5~(C~4~H~9~)~2~, the first organophosphorus chalcogen molecule with a brexane skeleton","Acta Crystallographica Section B","1993","49","6","1053","1055","10.1107/S0108768193007621","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101072","3.785","0.001","6.845","0.001","14.485","0.002","100.79","0.01","97.6","0.01","80.91","0.01","361.97","0.12","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C18 H10 Cl2 N2 O2 -","- C18 H10 Cl2 N2 O2 -","- C18 H10 Cl2 N2 O2 -","1","0.5","SH0037","Mizuguchi, J.; Grubenmann, A.; Rihs, G.","Structures of 3,6-bis(3-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and 3,6-bis(4-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione","Acta Crystallographica Section B","1993","49","6","1056","1060","10.1107/S0108768193007645","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101073","5.658","0.001","23.099","0.003","5.585","0.001","90","","99.07","0.01","90","","720.8","0.2","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C18 H10 Cl2 N2 O2 -","- C18 H10 Cl2 N2 O2 -","- C36 H20 Cl4 N4 O4 -","2","0.5","SH0037","Mizuguchi, J.; Grubenmann, A.; Rihs, G.","Structures of 3,6-bis(3-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and 3,6-bis(4-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione","Acta Crystallographica Section B","1993","49","6","1056","1060","10.1107/S0108768193007645","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101074","12.112","0.001","14.31","0.02","6.2043","0.0005","90","","90","","90","","1075.3","1.5","","","","","","","","","","","","5","P 21 21 2","P 2 2ab","","","","","- C4 H16 N Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","AB0306","Brożek, Z.; Stadnicka, K.","Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and 120 K","Acta Crystallographica Section B","1994","50","1","59","68","10.1107/S0108768193005105","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101075","12.088","0.002","14.28","0.03","6.192","0.001","90","","90","","90","","1069","2","","","","","","","","","","","","5","P 21 21 2","P 2 2ab","","","","","- C4 H16 N Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","AB0306","Brożek, Z.; Stadnicka, K.","Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and 120 K","Acta Crystallographica Section B","1994","50","1","59","68","10.1107/S0108768193005105","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101076","12.065","0.006","14.346","0.007","6.182","0.003","90","","90","","90","","1070","0.9","","","","","","","","","","","","5","P 21 21 2","P 2 2ab","","","","","- C4 H16 N Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","AB0306","Brożek, Z.; Stadnicka, K.","Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and 120 K","Acta Crystallographica Section B","1994","50","1","59","68","10.1107/S0108768193005105","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101077","5.857","0.003","5.857","0.003","7.521","0.002","90","","90","","120","","223.44","0.17","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","","","","","- Cr2 K3 Na O8 -","- Cr2 K3 Na O8 -","- Cr2 K3 Na O8 -","1","0.0833333","AL0554","Fábry, J.; Breczewski, T.; Madariaga, G.","Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~ at 200 and 230 K and the redetermination of its parent phase at 290 K","Acta Crystallographica Section B","1994","50","1","13","22","10.1107/S0108768193008079","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101078","10.128","0.003","5.8437","0.0005","15.022","0.002","90","","89.97","0.02","90","","889.1","0.3","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- Cr2 K3 Na O8 -","- Cr2 K3 Na O8 -","- Cr8 K12 Na4 O32 -","4","0.5","AL0554","Fábry, J.; Breczewski, T.; Madariaga, G.","Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~ at 200 and 230 K and the redetermination of its parent phase at 290 K","Acta Crystallographica Section B","1994","50","1","13","22","10.1107/S0108768193008079","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101079","10.117","0.001","5.843","0.002","15.024","0.002","90","","89.967","0.007","90","","888.1","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- Cr2 K3 Na O8 -","- Cr2 K3 Na O8 -","- Cr8 K12 Na4 O32 -","4","0.5","AL0554","Fábry, J.; Breczewski, T.; Madariaga, G.","Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~ at 200 and 230 K and the redetermination of its parent phase at 290 K","Acta Crystallographica Section B","1994","50","1","13","22","10.1107/S0108768193008079","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101080","10.117","0.001","5.843","0.002","15.024","0.002","90","","89.967","0.007","90","","888.1","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- Cr2 K3 Na O8 -","- Cr2 K3 Na O8 -","- Cr8 K12 Na4 O32 -","4","0.5","AL0554","Fábry, J.; Breczewski, T.; Madariaga, G.","Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~ at 200 and 230 K and the redetermination of its parent phase at 290 K","Acta Crystallographica Section B","1994","50","1","13","22","10.1107/S0108768193008079","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101081","14.992","0.003","19.124","0.004","5.614","0.001","90","","90","","90","","1609.6","0.5","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- C23 H16 O -","- C23 H16 O -","- C92 H64 O4 -","4","1","AS0644","Mori, Y.; Maeda, K.","Structures and photochemical reactions of 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>‒<i>trans</i> isomerization and skeletal rearrangement","Acta Crystallographica Section B","1994","50","1","106","112","10.1107/S0108768193008961","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101082","11.641","0.005","13.914","0.01","10.399","0.006","90","","102.71","0.04","90","","1643.1","1.7","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","","","","","- C24 H16 O -","- C24 H16 O -","- C96 H64 O4 -","4","1","AS0644","Mori, Y.; Maeda, K.","Structures and photochemical reactions of 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>‒<i>trans</i> isomerization and skeletal rearrangement","Acta Crystallographica Section B","1994","50","1","106","112","10.1107/S0108768193008961","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101083","9.106","0.004","25.977","0.009","7.478","0.002","90","","96.76","0.05","90","","1756.6","1.1","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C25 H18 O -","- C25 H18 O -","- C100 H72 O4 -","4","1","AS0644","Mori, Y.; Maeda, K.","Structures and photochemical reactions of 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>‒<i>trans</i> isomerization and skeletal rearrangement","Acta Crystallographica Section B","1994","50","1","106","112","10.1107/S0108768193008961","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101084","12.032","0.002","13.608","0.003","10.829","0.003","90","","95.78","0.02","90","","1764","0.7","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C25 H18 O -","- C25 H18 O -","- C100 H72 O4 -","4","1","AS0644","Mori, Y.; Maeda, K.","Structures and photochemical reactions of 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>‒<i>trans</i> isomerization and skeletal rearrangement","Acta Crystallographica Section B","1994","50","1","106","112","10.1107/S0108768193008961","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101085","12.329","0.005","11.229","0.005","8.229","0.005","98.42","0.05","106.43","0.05","99.05","0.05","1057","1","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C42 H40 O8 S6 -","- C46 H50 O10 S6 -","- C46 H50 O10 S6 -","1","0.5","CR0456","Marsh, R. E.","On the crystal structures of two inclusion compounds of tris(5-acetyl-3-thienyl)methane","Acta Crystallographica Section B","1994","50","1","112","116","10.1107/S0108768193009152","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101086","12.488","0.005","10.372","0.005","8.335","0.005","84.95","0.05","108.74","0.05","98.51","0.05","1010.2","0.9","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C40 H38 O7 S6 -","- C43 H54 O6 S6 -","- C43 H54 O6 S6 -","1","0.5","CR0456","Marsh, R. E.","On the crystal structures of two inclusion compounds of tris(5-acetyl-3-thienyl)methane","Acta Crystallographica Section B","1994","50","1","112","116","10.1107/S0108768193009152","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101087","10.128","0.003","11.035","0.004","11.198","0.004","90","","113.71","","90","","1145.9","0.7","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C12 H12 N2 O3 -","- C12 H12 N2 O3 -","- C48 H48 N8 O12 -","4","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101088","9","0.004","9.398","0.001","11.355","0.008","90","","110.97","0.04","90","","896.8","0.8","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C10 H9 N3 O -","- C10 H9 N3 O -","- C40 H36 N12 O4 -","4","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101089","8.017","0.002","7.199","0.005","8.944","0.002","90","","98.29","","90","","510.8","0.4","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C11 H11 N3 O -","- C11 H11 N3 O -","- C22 H22 N6 O2 -","2","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101090","4.434","0.001","15.267","0.002","17.045","0.002","90","","69.42","0.02","90","","1080.2","0.3","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C12 H11 N3 O2 -","- C12 H11 N3 O2 -","- C48 H44 N12 O8 -","4","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101091","17.048","0.002","9.5","0.01","7.54","0.002","90","","90.57","0.02","90","","1221.1","1.3","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C13 H13 N3 O3 -","- C13 H13 N3 O3 -","- C52 H52 N12 O12 -","4","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101092","7.36","0.002","7.469","0.003","33.061","0.007","90","","90","","90","","1817.4","1","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","","","","","- C10 H9 N3 O -","- C10 H9 N3 O -","- C80 H72 N24 O8 -","8","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101093","7.612","0.004","5.765","0.004","19.249","0.004","90","","101.3","0.04","90","","828.3","0.8","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C10 H8 N2 O -","- C10 H8 N2 O -","- C40 H32 N8 O4 -","4","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101094","7.47","0.002","11.52","0.002","11.898","0.004","112.85","0.02","102.06","0.02","96.57","0.02","900.7","0.5","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C10 H11 N3 O -","- C10 H11 N3 O -","- C40 H44 N12 O4 -","4","2","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101095","10.96","0.002","9.697","0.006","13.5885","0.0008","90","","98.544","0.009","90","","1428.1","0.9","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C14 H15 Br N3 O2 -","- C14 H16 Br N3 O2 -","- C56 H64 Br4 N12 O8 -","4","2","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101096","7.162","0.003","8.026","0.003","39.96","0.02","90","","90","","90","","2297","1.7","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C17 H35 Cl2 N3 O8 -","- C17 H24 Cl2 N3 O8 -","- C68 H96 Cl8 N12 O32 -","4","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101097","6.417","0.001","6.892","0.002","15.629","0.005","90","","90","","90","","691.2","0.3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C5 H10 N2 O2 -","- C5 H10 N2 O2 -","- C20 H40 N8 O8 -","4","1","HA0118","Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.","Crystal and molecular structures of pyridazinone cardiovascular agents","Acta Crystallographica Section B","1994","50","1","71","85","10.1107/S0108768193005713","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101098","10.722","0.002","11.635","0.006","34.105","0.003","90","","90","","90","","4255","2","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C17 H28 N5 O5 S -","- C17 H23 N5 O9 S -","- C136 H184 N40 O72 S8 -","8","1","HA0119","Prout, K.; Burns, K.; Roe, A. M.","Structure of the β-blocker/vasodilator agent prizidilol, <small>DL</small>-6-{2-[3-(<i>tert</i>-butylamino)-2-hydroxypropoxy]phenyl}-3-pyridazinylhydrazine hemisulfate monohydrate","Acta Crystallographica Section B","1994","50","1","68","71","10.1107/S0108768193005117","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101099","13.419","0.0001","13.419","0.0001","13.419","0.0001","90","","90","","90","","2416.33","0.05","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- K2 Mg O12 Si5 -","- K2 Mg6 O12 Si6 -","- K16 Mg48 O96 Si48 -","8","0.0833333","LI0152","Bell, A. M. T.; Henderson, C. M. B.; Redfern, S. A. T.; Cernik, R. J.; Champness, P. E.; Fitch, A. N.; Kohn, S. C.","Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray powder diffraction, electron diffraction and ^29^Si MAS NMR methods","Acta Crystallographica Section B","1994","50","1","31","41","10.1107/S0108768193008754","","","1.52094","electron","","","","","","","","","","","","","","","","","has coordinates","205968","2020-10-21","18:00:00",""
"2101100","13.168","0.005","13.6518","0.0001","13.072","0.005","90","","91.69","","90","","2348","2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- K2 Mg O12 Si5 -","- K2 Mg O12 Si5 -","- K16 Mg8 O96 Si40 -","8","2","LI0152","Bell, A. M. T.; Henderson, C. M. B.; Redfern, S. A. T.; Cernik, R. J.; Champness, P. E.; Fitch, A. N.; Kohn, S. C.","Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray powder diffraction, electron diffraction and ^29^Si MAS NMR methods","Acta Crystallographica Section B","1994","50","1","31","41","10.1107/S0108768193008754","","","1.52094","electron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101101","8.764","0.0003","11.112","0.001","11.323","0.002","102.1","0.02","95.44","0.05","109.12","0.01","1002.6","0.3","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H20 N2 O4 -","- C24 H20 N2 O4 -","- C48 H40 N4 O8 -","2","1","MU0307","Ciechanowicz-Rutkowska, M.; Kieć-Kononowicz, K.; Howard, S. T.; Lieberman, H.; Hursthouse, M. B.","Molecular and electronic structures of two (anticonvulsant) diphenylhydantoin derivatives","Acta Crystallographica Section B","1994","50","1","86","96","10.1107/S0108768193007943","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101102","8.0392","0.0007","9.7237","0.0006","26.9768","0.0012","90","","94.281","0.004","90","","2102.9","0.2","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H18 Cl2 N2 O4 -","- C24 H18 Cl2 N2 O4 -","- C96 H72 Cl8 N8 O16 -","4","1","MU0307","Ciechanowicz-Rutkowska, M.; Kieć-Kononowicz, K.; Howard, S. T.; Lieberman, H.; Hursthouse, M. B.","Molecular and electronic structures of two (anticonvulsant) diphenylhydantoin derivatives","Acta Crystallographica Section B","1994","50","1","86","96","10.1107/S0108768193007943","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101103","14.837","0.004","12.457","0.002","12.505","0.002","90","","90","","90","","2311.2","0.8","","","","","","","","","","","","2","P n 21 a","P -2ac -2n","","","","","- Al28 Mn11 -","- Al29 Mn10 -","- Al116 Mn40 -","4","1","ST0614","Shi, N. C.; Li, X. Z.; Ma, Z. S.; Kuo, K. H.","Crystalline phases related to a decagonal quasicrystal. I. A single-crystal X-ray diffraction study of the orthorhombic Al~3~Mn phase","Acta Crystallographica Section B","1994","50","1","22","30","10.1107/S0108768193008729","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101104","11.635","0.003","8.837","0.002","18.149","0.004","90","","103.17","0.03","90","","1817","0.8","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H23 Bi O2 -","- C19 H23 Bi O2 -","- C76 H92 Bi4 O8 -","4","1","AS0619","Yoshida, S.; Yasui, M.; Iwasaki, F.; Yamamoto, Y.; Chen, X.; Akiba, K.","Crystal and molecular structures of bismuth compounds of a spiro-σ-sulfurane type","Acta Crystallographica Section B","1994","50","2","151","157","10.1107/S0108768193010201","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101105","19.902","0.004","18.353","0.002","17.303","0.002","90","","109.69","0.02","90","","5950.6","1.7","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C18 H21 Bi O2 -","- C18 H22 Bi O2 -","- C216 H264 Bi12 O24 -","12","1.5","AS0619","Yoshida, S.; Yasui, M.; Iwasaki, F.; Yamamoto, Y.; Chen, X.; Akiba, K.","Crystal and molecular structures of bismuth compounds of a spiro-σ-sulfurane type","Acta Crystallographica Section B","1994","50","2","151","157","10.1107/S0108768193010201","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101106","15.547","0.002","15.9","0.002","11.996","0.002","90","","90.19","0.02","90","","2965.4","0.7","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H30 Bi F12 N O3 -","- C26 H30 Bi F12 N O3 -","- C104 H120 Bi4 F48 N4 O12 -","4","1","AS0619","Yoshida, S.; Yasui, M.; Iwasaki, F.; Yamamoto, Y.; Chen, X.; Akiba, K.","Crystal and molecular structures of bismuth compounds of a spiro-σ-sulfurane type","Acta Crystallographica Section B","1994","50","2","151","157","10.1107/S0108768193010201","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101107","30.049","0.004","16.055","0.002","11.462","0.002","90","","96.36","0.01","90","","5495.7","1.4","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- H46 K3 Na4 O58 Pr W10 -","- K3 Na4 O58 Pr W10 -","- K12 Na16 O232 Pr4 W40 -","4","1","AS0653","Ozeki, T.; Yamase, T.","Effect of lanthanide contraction on the structures of the decatungstolanthanoate anions in K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb, Dy) crystals","Acta Crystallographica Section B","1994","50","2","128","134","10.1107/S0108768193011553","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101108","30.057","0.005","16.051","0.004","11.468","0.002","90","","96.52","0.02","90","","5496.9","1.9","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- H46 K3 Na4 Nd O58 W10 -","- K3 Na4 Nd O58 W10 -","- K12 Na16 Nd4 O232 W40 -","4","1","AS0653","Ozeki, T.; Yamase, T.","Effect of lanthanide contraction on the structures of the decatungstolanthanoate anions in K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb, Dy) crystals","Acta Crystallographica Section B","1994","50","2","128","134","10.1107/S0108768193011553","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101109","29.816","0.006","16.097","0.004","11.443","0.002","90","","96.36","0.02","90","","5458","2","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- Dy H44 K3 Na4 O57 W10 -","- Dy K3 Na4 O57 W10 -","- Dy4 K12 Na16 O228 W40 -","4","1","AS0653","Ozeki, T.; Yamase, T.","Effect of lanthanide contraction on the structures of the decatungstolanthanoate anions in K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb, Dy) crystals","Acta Crystallographica Section B","1994","50","2","128","134","10.1107/S0108768193011553","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101110","5.9701","0.0007","6.7357","0.0006","9.577","0.001","77.21","0.01","79.95","0.01","75.45","0.01","360.62","0.07","","","","","","","","","","","","4","P 1","P 1","1","","","","- C13 H18 N2 O7 -","- C13 H18 N2 O7 -","- C13 H18 N2 O7 -","1","1","CR0428","Wei, Y.; Barton, R.; Robertson, B.","Electron-density and electrostatic potential distributions in nucleoside analogs. I. An experimental study of 3'-<i>O</i>-acetyl-2'-deoxy-5-methoxymethyluridine","Acta Crystallographica Section B","1994","50","2","161","174","10.1107/S0108768193012017","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278201","2022-09-27","00:27:37",""
"2101111","12.38","","8.88","","7.56","","90","","90","","90","","831.104","","","","","","","","","","","","","2","P 21 21 21","P 2ac 2ab","","","","","- C4 H8 -","- C8 -","- C32 -","4","1","CR0447","Dorset, D. L.; McCourt, M. P.; Kopp, S.; Wittmann, J.-C.; Lotz, B.","Direct determination of polymer crystal structures by electron crystallography ‒ isotactic poly(1-butene), form (III)","Acta Crystallographica Section B","1994","50","2","201","208","10.1107/S0108768193009140","","","","electron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101112","7.073","0.001","11.624","0.001","8.231","0.001","90","","96.79","0.01","90","","671.98","0.14","293","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C12 H12 N4 O8 -","- C12 H12 N4 O8 -","- C24 H24 N8 O16 -","2","1","CR1059","Ammon, H. L.; Du, Z.; Holden, J. R.; Paquette, L. A.","Structure of 1,1,5,5-tetranitro-[4]peristylane. Structure solution from molecular packing analysis","Acta Crystallographica Section B","1994","50","2","216","220","10.1107/S0108768193009279","","","1.54178","CuKα","","","0.057","","","0.067","","","","","1.7","1.7","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101113","6.314","0.002","11.192","0.002","19.441","0.005","102.47","0.02","92.77","0.02","103.28","0.02","1298.6","0.6","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C21 H27 Br4 N5 O -","- C21 H27 Br4 N5 O -","- C42 H54 Br8 N10 O2 -","2","1","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101114","16.359","0.003","10.469","0.006","18.339","0.004","90","","90.9","0.02","90","","3140","2","","","","","","","","","","","","5","I 1 2/a 1","-I 2ya","","","","","- C14 H19 Br N4 O2 -","- C14 H20 Br N4 O2 -","- C112 H160 Br8 N32 O16 -","8","1","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101115","14.295","0.002","12.447","0.002","9.917","0.002","95.77","0.02","113.86","0.02","106.91","0.01","1495.2","0.6","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C12 H16 Br N5 O S -","- C12 H16 Br N7 O2 S2 -","- C48 H64 Br4 N28 O8 S8 -","4","2","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101116","36.293","0.007","4.826","0.002","11.528","0.003","90","","96.91","0.02","90","","2004.5","1.1","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","","","","","- C19 H22 Br N5 O S -","- C19 H22 Br N5 O S -","- C76 H88 Br4 N20 O4 S4 -","4","1","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101117","7.082","0.001","19.889","0.003","24.899","0.003","90","","90","","90","","3507.1","0.8","","","","","","","","","","","","4","P b n a","-P 2ac 2b","","","","","- C19 H21 N5 O -","- C19 H22 N5 O -","- C152 H176 N40 O8 -","8","1","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101118","6.686","0.002","14.717","0.003","20.85","0.005","90","","97.83","0.02","90","","2032.5","0.9","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H23 F N6 O S -","- C19 H23 F N6 O S -","- C76 H92 F4 N24 O4 S4 -","4","1","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101119","14.966","0.002","16.075","0.002","9.1608","0.0009","90","","99.158","0.008","90","","2175.8","0.5","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C23 H29 N5 O2 -","- C24 H35 N5 O2 -","- C96 H140 N20 O8 -","4","1","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101120","8.04","0.004","21.279","0.004","11.404","0.002","90","","92.08","0.05","90","","1949.7","1.1","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C20 H26 N4 O3 -","- C20 H27 N4 O3 -","- C80 H108 N16 O12 -","4","1","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101121","8.577","0.003","9.197","0.002","11.83","0.002","86.57","0.02","81.88","0.02","69.83","0.02","867.1","0.4","","","","","","","","","","","","5","P 1","P 1","1","","","","- C18 H19 N5 O S -","- C18 H18.5 N5 O S2 -","- C36 H37 N10 O2 S4 -","2","2","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","278201","2022-09-27","00:27:37",""
"2101122","8.1451","0.0002","19.522","0.004","12.564","0.005","90","","106.78","0.03","90","","1912.7","0.9","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C21 H25 N5 O2 -","- C21 H25 N5 O2 -","- C84 H100 N20 O8 -","4","1","HA0121","Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.","Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists","Acta Crystallographica Section B","1994","50","2","221","243","10.1107/S0108768193010407","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101123","4.992","0.001","7.503","0.003","67.448","0.008","90.02","0.02","90","0.01","89.95","0.03","2526.3","1.2","","","","","","","","","","","","2","C m c 21","C 2c -2","","","","","- C50 H104 -","- C28 H63 -","- C112 H252 -","4","0.5","LI0147","Gerson, A. R.; Nyburg, S. C.","Structures of two binary <i>n</i>-alkane solid solutions","Acta Crystallographica Section B","1994","50","2","252","256","10.1107/S0108768193009504","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101124","5.02","0.001","7.711","0.004","58.6","0.2","90.8","0.2","89.6","","90.01","0.05","2268","8","","","","","","","","","","","","2","F m m m","-F 2 2","","","","","- C42 H88 -","- C88 -","- C352 -","4","0.125","LI0147","Gerson, A. R.; Nyburg, S. C.","Structures of two binary <i>n</i>-alkane solid solutions","Acta Crystallographica Section B","1994","50","2","252","256","10.1107/S0108768193009504","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101125","8.6236","0.0005","13.5926","0.001","12.8623","0.0006","90","","102.792","0.004","90","","1470.26","0.16","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(Ferrocenylmethyl)trimethylammonium Iodide","(Ferrocenylmethyl)trimethylammonium Iodide","","- C14 H20 Fe I N -","- C14 H20 Fe I N -","- C56 H80 Fe4 I4 N4 -","4","1","LI1071","Ferguson, George; Gallagher, John F.; Glidewell, Christopher; Zakaria, Choudhury M.","Structures of (ferrocenylmethyl)trimethylammonium iodide and hexa-<i>N</i>-methylferrocene-1,1'-diylbis(methylammonium iodide)","Acta Crystallographica Section B","1994","50","2","146","150","10.1107/S0108768193010985","","","0.7093","MoKα","","0.034","0.024","","0.037","0.035","","","","","1.47","1.47","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101126","27.1457","0.0012","12.3446","0.0006","14.5295","0.001","90","","115.909","0.004","90","","4379.5","0.4","293","","293","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Hexamethylferrocenediylbis(methylammonium iodide)","Hexa-N-methylferrocene-1,1'-diylbis(methylammonium iodide)","","- C18 H30 Fe I2 N2 -","- C18 H30 Fe I2 N2 -","- C144 H240 Fe8 I16 N16 -","8","1","LI1071","Ferguson, George; Gallagher, John F.; Glidewell, Christopher; Zakaria, Choudhury M.","Structures of (ferrocenylmethyl)trimethylammonium iodide and hexa-<i>N</i>-methylferrocene-1,1'-diylbis(methylammonium iodide)","Acta Crystallographica Section B","1994","50","2","146","150","10.1107/S0108768193010985","","","0.7093","MoKα","","0.07","0.031","","0.046","0.043","","","","","1.7","1.7","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101127","12.122","0.002","3.783","0.001","26.621","0.003","90","","92.56","0.05","90","","1219.6","0.4","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C11 H8 N4 O7 -","- C11 H8 N4 O7 -","- C44 H32 N16 O28 -","4","1","MU0308","Botoshansky, M.; Herbstein, F. H.; Kapon, M.","Pyridinium picrate ‒ the structures of phases I and II. Correction of previous report for phase I. Study of the phase transformation","Acta Crystallographica Section B","1994","50","2","191","200","10.1107/S0108768193008584","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101128","10.156","0.002","8.984","0.002","7.23","0.001","86.38","0.05","80.1","0.05","89.97","0.05","648.5","0.2","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C11 H8 N4 O7 -","- C11 H8 N4 O7 -","- C22 H16 N8 O14 -","2","1","MU0308","Botoshansky, M.; Herbstein, F. H.; Kapon, M.","Pyridinium picrate – the structures of phases I and II. Correction of previous report for phase I. Study of the phase transformation","Acta Crystallographica Section B","1994","50","2","191","200","10.1107/S0108768193008584","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2101129","5.17","0.001","8.518","0.001","19.217","0.002","86.65","0.01","83.6","0.01","75.46","0.01","813.7","0.2","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C14 H26 Cu O4 -","- C14 H26 Cu O4 -","- C28 H52 Cu2 O8 -","2","1","PA0287","Ghermani, N.-E.; Lecomte, C.; Rapin, C.; Steinmetz, P.; Steinmetz, J.; Malaman, B.","Structure and preliminary electron distribution of copper heptanoate from room-temperature X-ray data","Acta Crystallographica Section B","1994","50","2","157","160","10.1107/S0108768193010419","","","0.70928","MoKα","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101130","4.874","0.002","11.714","0.004","8.088","0.002","90","","107.3","0.3","90","","440.9","0.8","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H14 N2 O2 -","- C8 H2 N2 O2 -","- C16 H4 N4 O4 -","2","0.5","SE0129","Tereshko, V.; Monserrat, J. M.; Pérez-Folch, J.; Aymamí, J.; Fita, I.; Subirana, J. A.","Structure of the stacked cyclic oligoamides: 1,6-diaza-2,7-cyclodecadione and 1,5,9-triaza-2,6,10-cyclododecatrione. A ring model of the α-helix","Acta Crystallographica, Section B: Structural Science","1994","50","2","243","251","10.1107/S0108768193008924","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","277628","2022-09-05","09:44:04",""
"2101131","13.74","0.02","13.74","0.02","4.82","0.01","90","","90","","120","","788","2","","","","","","","","","","","","4","R 3 m :H","R 3 -2""","160","","","","- C9 H15 N3 O3 -","- C12 H12 N6 O6 -","- C36 H36 N18 O18 -","3","0.166667","SE0129","Tereshko, V.; Monserrat, J. M.; Pérez-Folch, J.; Aymamí, J.; Fita, I.; Subirana, J. A.","Structure of the stacked cyclic oligoamides: 1,6-diaza-2,7-cyclodecadione and 1,5,9-triaza-2,6,10-cyclododecatrione. A ring model of the α-helix","Acta Crystallographica, Section B: Structural Science","1994","50","2","243","251","10.1107/S0108768193008924","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","277628","2022-09-05","09:44:05",""
"2101132","4.6863","0.0007","4.6863","0.0007","9.191","0.002","90","","90","","90","","201.8","0.2","","","","","","","","","","","","3","P42 mnm","-P 4n 2n","","","","","- F6 Li2 Mo -","- F6 Li2 Mo -","- F12 Li4 Mo2 -","2","","SH0038","Baur, W. H.","Space group of the trirutile type structure of Li~2~MoF~6~","Acta Crystallographica Section B","1994","50","2","141","146","10.1107/S0108768193011978","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101133","4.6863","0.0007","4.6863","0.0007","9.191","0.002","90","","90","","90","","201.8","0.2","","","","","","","","","","","","3","P 42 21 2","P 4n 2n","","","","","- F6 Li2 Mo -","- F6 Li2 Mo -","- F12 Li4 Mo2 -","2","0.25","SH0038","Baur, W. H.","Space group of the trirutile type structure of Li~2~MoF~6~","Acta Crystallographica Section B","1994","50","2","141","146","10.1107/S0108768193011978","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101134","13.664","0.003","9.281","0.002","14.42","0.003","90","","91.8","0.02","90","","1827.8","0.7","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C26 H12 O6 -","- C26 H12 O6 -","- C104 H48 O24 -","4","1","SH0039","Herbstein, F. H.; Marsh, R. E.; Samson, S.","X-ray diffraction study of the crystal structure of the π-molecular compound pyrene^{···^}pyromellitic dianhydride at 19 K","Acta Crystallographica Section B","1994","50","2","174","181","10.1107/S0108768193011668","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101135","20.1738","0.0004","20.1738","0.0004","7.2205","0.0001","90","","90","","90","","2938.62","0.09","","","","","","","","","cooling to about 110 K","","","3","P 4/n :2","-P 4a","85","","","","- Al3 F19 Pb5 -","- Al3 F19 Pb5 -","- Al24 F152 Pb40 -","8","1","ST0617","Andriamampianina, V.; Gravereau, P.; Ravez, J.; Abrahams, S. C.","Relationship between the structures of ferroelectric Pb~5~Cr~3~F~19~ and antiferroelectric Pb~5~Al~3~F~19~ at 295 K and the phase III‒phase IV transition in Pb~5~Al~3~F~19~ on cooling to about 110 K","Acta Crystallographica Section B","1994","50","2","135","141","10.1107/S010876819301050X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101136","8.033","0.001","22.77","0.006","8.193","0.001","90","","90","","90","","1498.6","0.5","","","","","","","","","","","","4","P b c n","-P 2n 2ab","","","","","- C15 H19 N3 S -","- C16 H19 N4 S2 -","- C64 H76 N16 S8 -","4","0.5","AB0307","Bartoszak, E.; Jaskólski, M.; Grech, E.; Gustafsson, T.; Olovsson, I.","Structure of thiocanate salt of 1,8-bis(dimethylamino)naphthalene (dmanH^+^.SCN^{-^}) at 188 and 290 K","Acta Crystallographica Section B","1994","50","3","358","363","10.1107/S010876819301242X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101137","8.0608","0.0009","22.941","0.003","8.266","0.002","90","","90","","90","","1528.6","0.5","","","","","","","","","","","","4","P b c n","-P 2n 2ab","","","","","- C15 H19 N3 S -","- C16 H19 N4 S2 -","- C64 H76 N16 S8 -","4","0.5","AB0307","Bartoszak, E.; Jaskólski, M.; Grech, E.; Gustafsson, T.; Olovsson, I.","Structure of thiocanate salt of 1,8-bis(dimethylamino)naphthalene (dmanH^+^.SCN^{-^}) at 188 and 290 K","Acta Crystallographica Section B","1994","50","3","358","363","10.1107/S010876819301242X","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101138","8.012","0.0005","8.012","0.0005","10.712","0.001","90","","90","","90","","687.63","0.09","","","","","","","","","","","","4","I -4 c 2","I -4 -2c","","","","","- Be H8 O8 S -","- Be H8 O8 S -","- Be4 H32 O32 S4 -","4","0.25","AB0310","Kellersohn, T.; Delaplane, R. G.; Olovsson, I.","The synergetic effect in beryllium sulfate tetrahydrate ‒ an experimental electron-density study","Acta Crystallographica Section B","1994","50","3","316","326","10.1107/S010876819400039X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101139","7.9986","0.0006","7.9986","0.0006","10.705","0.001","90","","90","","90","","684.88","0.1","","","","","","","","","","","","4","I -4 c 2","I -4 -2c","","","","","- Be H8 O8 S -","- Be H8 O8 S -","- Be4 H32 O32 S4 -","4","0.25","AB0310","Kellersohn, T.; Delaplane, R. G.; Olovsson, I.","The synergetic effect in beryllium sulfate tetrahydrate ‒ an experimental electron-density study","Acta Crystallographica Section B","1994","50","3","316","326","10.1107/S010876819400039X","","neutron","1.037","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101140","7.9922","0.0009","7.9922","0.0009","10.702","0.002","90","","90","","90","","683.59","0.17","","","","","","","","","","","","4","I -4 c 2","I -4 -2c","","","","","- Be H8 O8 S -","- Be H8 O8 S -","- Be4 H32 O32 S4 -","4","0.25","AB0310","Kellersohn, T.; Delaplane, R. G.; Olovsson, I.","The synergetic effect in beryllium sulfate tetrahydrate ‒ an experimental electron-density study","Acta Crystallographica Section B","1994","50","3","316","326","10.1107/S010876819400039X","","neutron","1.037","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101141","7.4153","0.0002","8.3054","0.0002","3.195","0.0001","90","","110.107","0.004","90","","184.778","0.01","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","","","","","- H3 Li O2 -","- H3 Li O2 -","- H12 Li4 O8 -","4","0.5","AB0314","Ojamäe, L.; Hermansson, K.; Pisani, C.; Causà, M.; Roetti, C.","Structural, vibrational and electronic properties of a crystalline hydrate from <i>ab initio</i> periodic Hartree‒Fock calculations","Acta Crystallographica Section B","1994","50","3","268","279","10.1107/S0108768193010390","","neutron","1.21","Neutron","","","","","","","","","","","","","","","","","has coordinates","191100","2020-10-21","18:00:00",""
"2101142","8.4238","0.0012","5.4766","0.0007","15.959","0.002","90","","95.962","0.011","90","","732.27","0.17","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C8 H7 F O3 -","- C8 H7 F O3 -","- C32 H28 F4 O12 -","4","1","AB0316","Larsen, S.; Marthi, K.","Structures of racemic monofluoro-substituted mandelic acids, their relation to the thermochemical properties and an analysis of short intermolecular fluorine‒carbon contacts","Acta Crystallographica Section B","1994","50","3","373","381","10.1107/S0108768193010766","","","1.54184","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101143","10.8657","0.0014","9.2663","0.001","15.722","0.002","90","","107.474","0.01","90","","1509.9","0.3","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C8 H7 F O3 -","- C8 H7 F O3 -","- C64 H56 F8 O24 -","8","2","AB0316","Larsen, S.; Marthi, K.","Structures of racemic monofluoro-substituted mandelic acids, their relation to the thermochemical properties and an analysis of short intermolecular fluorine‒carbon contacts","Acta Crystallographica Section B","1994","50","3","373","381","10.1107/S0108768193010766","","","1.54184","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101144","9.4685","0.0009","16.497","0.002","9.7677","0.0008","90","","90","","90","","1525.7","0.3","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","","","","","- C8 H7 F O3 -","- C8 H7 F O3 -","- C64 H56 F8 O24 -","8","1","AB0316","Larsen, S.; Marthi, K.","Structures of racemic monofluoro-substituted mandelic acids, their relation to the thermochemical properties and an analysis of short intermolecular fluorine‒carbon contacts","Acta Crystallographica Section B","1994","50","3","373","381","10.1107/S0108768193010766","","","1.54184","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101145","6.161","0.003","6.175","0.003","20.813","0.006","90","","90.42","0.03","90","","791.8","0.6","","","","","","","","","","","","3","A 1 2/a 1","-A 2ya","15","","","","- Al4 Fe Si -","- Al5.5 Fe -","- Al44 Fe8 -","8","1","AB0317","Rømming, C.; Hansen, V.; Gjønnes, J.","Crystal structure of β-Al~4.5~FeSi","Acta Crystallographica Section B","1994","50","3","307","312","10.1107/S0108768193013096","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101146","7.414","0.002","7.289","0.002","26.803","0.007","90","","90","","90","","1448.5","0.7","","","","","","","","","","","","5","A e m a","-A 2ab 2ab","64","","","","- C6 H20 Cl4 Mn N2 -","- C10 Cl4 Mn N2 -","- C40 Cl16 Mn4 N8 -","4","0.25","DU0377","Meyer, M.; Paciorek, W. A.; Schenk, K. J.; Chapuis, G.; Depmeier, W.","Incommensurately modulated structure of γ-PAMC: new experimental evidence for amplitude and phase fluctuations","Acta Crystallographica Section B","1994","50","3","333","343","10.1107/S0108768193011425","","","1.54184","CuKα","","","","","","","","","","","","","","","","","has coordinates","206163","2020-10-21","18:00:00",""
"2101147","6.13661","0.00004","3.47501","0.00001","11.97044","0.00002","90","","105.978","0.0001","90","","245.406","0.0018","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 D6 O6 -","- C2 D6 O6 -","- C4 D12 O12 -","2","0.5","MU0311","Lehmann, A.; Luger, P.; Lehmann, C. W.; Ibberson, R. M.","Oxalic acid dihydrate – an accurate low-temperature structural study using high-resolution neutron powder diffraction","Acta Crystallographica Section B","1994","50","3","344","348","10.1107/S0108768193011656","","","","","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101148","6.13338","0.00006","3.50018","0.00001","11.98334","0.00004","90","","106.06","0.0002","90","","247.218","0.003","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 D6 O6 -","- C2 D6 O6 -","- C4 D12 O12 -","2","0.5","MU0311","Lehmann, A.; Luger, P.; Lehmann, C. W.; Ibberson, R. M.","Oxalic acid dihydrate – an accurate low-temperature structural study using high-resolution neutron powder diffraction","Acta Crystallographica Section B","1994","50","3","344","348","10.1107/S0108768193011656","","","","","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101149","5.753","0.002","7.503","0.002","14.27","0.002","90","","90","","90","","616","0.3","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- C7 H6 N2 -","- C7 H6 N2 -","- C28 H24 N8 -","4","1","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101150","6.304","0.002","7.937","0.002","17.203","0.002","90","","91.59","0.02","90","","860.4","0.4","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C9 H10 N2 -","- C9 H10 N2 -","- C36 H40 N8 -","4","1","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101151","6.325","0.002","7.917","0.002","17.026","0.003","90","","90.95","0.02","90","","852.5","0.4","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C9 H10 N2 -","- C9 H10 N2 -","- C36 H40 N8 -","4","1","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101152","7.737","0.002","7.737","0.002","16.594","0.003","90","","90","","90","","993.3","0.4","","","","","","","","","","","","3","P 43 21 2","P 41n 2abw","","","","","- C11 H14 N2 -","- C11 H14 N3 -","- C44 H56 N12 -","4","0.5","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101153","7.482","0.002","7.99","0.002","15.322","0.002","90","","92.51","0.02","90","","915.1","0.4","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H12 N2 -","- C10 H12 N2 -","- C40 H48 N8 -","4","1","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101154","7.466","0.002","7.906","0.002","15.251","0.002","90","","92.37","0.02","90","","899.4","0.4","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H12 N2 -","- C10 H12 N2 -","- C40 H48 N8 -","4","1","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101155","7.467","0.002","7.862","0.002","15.218","0.002","90","","92.18","","90","","892.7","0.4","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H12 N2 -","- C10 H12 N2 -","- C40 H48 N8 -","4","1","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101156","7.467","0.002","7.842","0.002","15.203","0.002","90","","92.06","0.02","90","","889.7","0.3","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H12 N2 -","- C10 H12 N2 -","- C40 H48 N8 -","4","1","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101157","7.468","0.002","7.821","0.002","15.187","0.002","90","","91.02","0.02","90","","886.9","0.3","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H12 N2 -","- C10 H12 N2 -","- C40 H48 N8 -","4","1","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101158","17.1","0.002","22.385","0.002","8.747","0.002","90","","98.99","0.02","90","","3307.1","0.9","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","","","","","- C9 H10 N2 -","- C9 H10 N2 -","- C144 H160 N32 -","16","2","SE0122","Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.","Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures","Acta Crystallographica Section B","1994","50","3","363","373","10.1107/S0108768193008523","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101159","7.6559","0.0008","6.4154","0.0006","4.2184","0.0004","90","","90","","90","","207.19","0.04","","","","","","","","","","","","2","C m c m","-C 2c 2","","","","","- Al5 Fe2 -","- Al10 Fe2 -","- Al20 Fe4 -","2","0.125","SE0133","Burkhardt, U.; Grin, Yu.; Ellner, M.; Peters, K.","Structure refinement of the iron‒aluminium phase with the approximate composition Fe~2~Al~5~","Acta Crystallographica Section B","1994","50","3","313","316","10.1107/S0108768193013989","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101160","20.839","0.002","20.839","0.002","5.014","0.001","90","","90","","120","","1885.7","0.5","","","","","","","","","","","","4","R -3 :H","-R 3","","","","","- Al9 O36 P8 Si -","- Al9 O36 P9 -","- Al18 O72 P18 -","2","0.111111","SH0036","Baur, W. H.; Joswig, W.; Kassner, D.; Kornatowski, J.; Finger, G.","Structure of SAPO-31 refined from single-crystal diffraction data: substitution of P by Si established by diffraction methods","Acta Crystallographica Section B","1994","50","3","290","294","10.1107/S0108768193012625","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101161","12.0762","0.0004","14.3621","0.0006","6.1829","0.0002","90","","90","","90","","1072.36","0.07","","","","","","","","","","","","5","P 21 21 2","P 2 2ab","","","","","- C4 H16 N Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","AB0318","Brożek, Z.; Mucha, D.; Stadnicka, K.","X-ray Rietveld structure determination of ammonium Rochelle salt at 120 (paraelectric phase) and 100 K (ferroelectric phase)","Acta Crystallographica Section B","1994","50","4","465","472","10.1107/S0108768194000479","","","1.54056","Cu","","","","","","","","","","","","","","","","","has coordinates","206187","2020-10-21","18:00:00",""
"2101162","12.1252","0.0002","14.4144","0.0002","6.1989","0.0001","90","","91.0392","0.0001","90","","1083.25","0.03","","","","","","","","","","","","5","P 1 21 1 (a-1/4,b,c)","P 2yb (x+1/4,y,z)","4","","","","- C4 H16 N Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","","AB0318","Brożek, Z.; Mucha, D.; Stadnicka, K.","X-ray Rietveld structure determination of ammonium Rochelle salt at 120 (paraelectric phase) and 100 K (ferroelectric phase)","Acta Crystallographica Section B","1994","50","4","465","472","10.1107/S0108768194000479","","","1.54056","Cu","","","","","","","","","","","","","","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2101163","7.2358","0.0006","7.2358","0.0006","8.3104","0.0008","90","","90","","90","","435.11","0.07","","","","","","","","","","","","5","P 4/m","-P 4","","","","","- C16 H6 D12 N6 Ni2 -","- C16 H24 D12 N6 Ni2 -","- C16 H24 D12 N6 Ni2 -","1","0.125","AL0564","Büttner, H. G.; Kearley, G. J.; Howard, C. J.; Fillaux, F.","Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~ and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~","Acta Crystallographica Section B","1994","50","4","431","435","10.1107/S0108768193013539","","neutron","1.884","Neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101164","7.2196","0.0003","7.2196","0.0003","8.1007","0.0005","90","","90","","90","","422.23","0.04","","","","","","","","","","","","5","P 4/m","-P 4","","","","","- C16 H6 D12 N6 Ni2 -","- C16 H24 D12 N6 Ni2 -","- C16 H24 D12 N6 Ni2 -","1","0.125","AL0564","Büttner, H. G.; Kearley, G. J.; Howard, C. J.; Fillaux, F.","Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~ and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~","Acta Crystallographica Section B","1994","50","4","431","435","10.1107/S0108768193013539","","neutron","1.884","Neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101165","7.3294","0.0003","7.3294","0.0003","8.0722","0.0004","90","","90","","90","","433.64","0.03","","","","","","","","","","","","5","P 4/m","-P 4","","","","","- C16 H18 N6 Ni Zn -","- C16 H36 N6 Ni Zn -","- C16 H36 N6 Ni Zn -","1","0.125","AL0564","Büttner, H. G.; Kearley, G. J.; Howard, C. J.; Fillaux, F.","Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~ and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~","Acta Crystallographica Section B","1994","50","4","431","435","10.1107/S0108768193013539","","neutron","1.884","Neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101166","6.253","0.001","8.228","0.001","12.856","0.001","90","","90","","90","","661.44","0.14","","","","","","","","","","","Synthetic","5","P 21 21 21","P 2ac 2ab","","","","Lecontite","- H8 N Na O6 S -","- H8 N Na O6 S -","- H32 N4 Na4 O24 S4 -","4","1","AL0574","Arzt, S.; Glazer, A. M.","The optical activity and absolute optical chirality of NaNH~4~SO~4~.2H~2~O","Acta Crystallographica Section B","1994","50","4","425","431","10.1107/S0108768193014569","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:08",""
"2101167","5.0355","0.0005","5.0355","0.0005","13.7471","0.0007","90","","90","","120","","301.88","0.07","","","","","","","","","","","Synthetic","2","R -3 c :H","-R 3 2""c","","","","Hematite","- Fe2 O3 -","- Fe2 O3 -","- Fe12 O18 -","6","0.166667","AS0661","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.","Synchrotron X-ray study of the electron density in α-Fe~2~O~3~","Acta Crystallographica Section B","1994","50","4","435","441","10.1107/S0108768194002284","","","0.7","synchrotron","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:21",""
"2101168","5.0355","0.0005","5.0355","0.0005","13.7471","0.0007","90","","90","","120","","301.88","0.07","","","","","","","","","","","Synthetic","2","R -3 c :H","-R 3 2""c","","","","Hematite","- Fe2 O3 -","- Fe2 O3 -","- Fe12 O18 -","6","0.166667","AS0661","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.","Synchrotron X-ray study of the electron density in α-Fe~2~O~3~","Acta Crystallographica Section B","1994","50","4","435","441","10.1107/S0108768194002284","","","0.7","synchrotron","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:21",""
"2101169","5.0355","0.0005","5.0355","0.0005","13.7471","0.0007","90","","90","","120","","301.88","0.07","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","","","","","- Fe2 O3 -","- Fe2 O3 -","- Fe12 O18 -","6","0.166667","AS0661","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.","Synchrotron X-ray study of the electron density in α-Fe~2~O~3~","Acta Crystallographica Section B","1994","50","4","435","441","10.1107/S0108768194002284","","","0.7","synchrotron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101170","37.46","0.04","9.645","0.01","34.86","0.04","90","","104.6","0.1","90","","12188","2","","","","","","","","","","","","8","C 1 2/c 1","-C 2yc","","","","","- C53 H39.5 Au Cl0.5 F6 O8 Os3 P4 -","- C57 H40 Au Cl F6 O8 Os3 P4 -","- C456 H320 Au8 Cl8 F48 O64 Os24 P32 -","8","1","LI0165","Dodd, I. M.; Hao, Q.; Harding, M. M.; Prince, S. M.","Structure determination with Laue diffraction data ‒ including refinement when anomalous scatterers are present","Acta Crystallographica Section B","1994","50","4","441","447","10.1107/S0108768193014442","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101171","9.367","0.01","13.69","0.02","23.04","0.03","90","","90","","90","","2955","7","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C30 H32 O6 P2 Ru -","- C30 H32 O6 P2 Ru -","- C120 H128 O24 P8 Ru4 -","4","1","LI0165","Dodd, I. M.; Hao, Q.; Harding, M. M.; Prince, S. M.","Structure determination with Laue diffraction data ‒ including refinement when anomalous scatterers are present","Acta Crystallographica Section B","1994","50","4","441","447","10.1107/S0108768193014442","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101172","10.043","0.01","3.925","0.005","7.67","0.008","90","","107.28","0.1","90","","288.7","0.6","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C H6 N2 -","- C H6 N2 -","- C4 H24 N8 -","4","1","PA0291","Foulon, M.; Lebrun, N.; Muller, M.; Amazzal, A.; Cohen-Adad, M. T.","Structure of the stable phase of methylhydrazine ‒ first observations of phase transitions","Acta Crystallographica Section B","1994","50","4","472","479","10.1107/S0108768194001655","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101173","12.496","","12.845","","18.298","","90","","90","","90","","2937","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C18 H18 Ba Ca2 O12 -","- C22 H23 Ba Ca2 O12 -","- C88 H92 Ba4 Ca8 O48 -","4","0.5","SE0115","Hofstätter, G.; Prandl, W.; Brückel, T.; Hiller, W.","X-ray and neutron investigation of the structure and disorder in dicalcium barium acrylate","Acta Crystallographica Section B","1994","50","4","448","455","10.1107/S0108768193011887","","","0.709","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101174","12.496","","12.845","","18.298","","90","","90","","90","","2937.03","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C18 H18 Ba Ca2 O12 -","- C22 H23 Ba Ca2 O12 -","- C88 H92 Ba4 Ca8 O48 -","4","0.5","SE0115","Hofstätter, G.; Prandl, W.; Brückel, T.; Hiller, W.","X-ray and neutron investigation of the structure and disorder in dicalcium barium acrylate","Acta Crystallographica Section B","1994","50","4","448","455","10.1107/S0108768193011887","","neutron","0.834","neutron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101175","5.1513","0.0008","5.1513","0.0008","13.8654","0.0008","90","","90","","120","","318.64","0.07","","","300","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101176","5.2542","0.0006","5.2542","0.0006","13.8759","0.0006","90","","90","","120","","331.75","","","","1200","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101177","5.2718","0.0008","5.2718","0.0008","13.8604","0.0009","90","","90","","120","","333.6","","","","1350","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101178","5.285","0.0008","5.285","0.0008","13.8488","0.0008","90","","90","","120","","334.99","","","","1450","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.166667","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101179","5.2898","0.0012","5.2898","0.0012","13.8485","0.0012","90","","90","","120","","335.59","","","","1480","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.166667","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101180","5.292","0.004","5.292","0.004","13.846","0.004","90","","90","","120","","335.81","","","","1505","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.166667","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101181","5.2542","0.0006","5.2542","0.0006","13.8759","0.0006","90","","90","","120","","331.75","","","","1200","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101182","5.2719","0.0008","5.2719","0.0008","13.8601","0.0008","90","","90","","120","","333.6","","","","1350","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101183","5.2849","0.0008","5.2849","0.0008","13.8481","0.0008","90","","90","","120","","334.96","","","","1450","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Li Nb O3 -","- Li2 Nb O3 -","- Li12 Nb6 O18 -","6","0.166667","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101184","5.2897","0.0012","5.2897","0.0012","13.8476","0.0012","90","","90","","120","","335.56","","","","1480","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Li Nb O3 -","- Li2 Nb O3 -","- Li12 Nb6 O18 -","6","0.166667","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101185","5.292","0.004","5.292","0.004","13.845","0.004","90","","90","","120","","335.79","","","","1505","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Li Nb O3 -","- Li2 Nb O3 -","- Li12 Nb6 O18 -","6","0.166667","SE0126","Boysen, H.; Altorfer, F.","A neutron powder investigation of the high-temperature structure and phase transition in LiNbO~3~","Acta Crystallographica Section B","1994","50","4","405","414","10.1107/S0108768193012820","powder diffraction","","","neutron","","","","","","","","","","","","","","","","","has coordinates","198788","2020-10-21","18:00:00",""
"2101186","17.963","0.004","6.29","0.002","18.214","0.004","90","","116.59","0.03","90","","1840.3","1","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H30 N2 O4 -","- C17 N2 O4 -","- C68 N8 O16 -","4","1","SE0135","Milius, W.; Steinlein, C.; Eisenbach, C. D.","Structure of <i>trans</i>,<i>trans</i>-4,4'-di(methoxycarbonylimino)dicyclohexylmethane: a model for <i>trans</i>,<i>trans</i>-4,4'-diisocyanatodicyclohexylmethane/1,4-butanediol-based units in polyurethane hard segments","Acta Crystallographica Section B","1994","50","4","455","458","10.1107/S0108768193013850","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101187","15.129","0.001","14.853","0.001","7.768","0.001","90","","90","","90","","1745.6","0.3","95","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C20 H26 O4 -","- C20 H26 O4 -","- C80 H104 O16 -","4","0.5","SE0138","Irngartinger, H.; Oeser, T.","Difference-density distribution of a prismane derivative","Acta Crystallographica Section B","1994","50","4","459","464","10.1107/S0108768194000169","","","0.7107","Mo","","","0.037","","","0.046","","","","","1.702","1.702","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101188","17.266","0.002","19.292","0.003","6.3739","0.0009","90","","90","","90","","2123.1","0.5","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C24 H33 N O4 -","- C24 H33 N O4 -","- C96 H132 N4 O16 -","4","1","BR0026","Jones, R.; Scheffer, J. R.; Trotter, J.; Yang, J.","Crystal structures, chiralities and photochemistry of two polymorphs of <small>L</small>-prolinolium α-adamantylacetophenone-<i>p</i>-carboxylate","Acta Crystallographica Section B","1994","50","5","601","607","10.1107/S0108768194002582","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101189","11.798","0.001","43.563","0.003","8.4434","0.0008","90","","90","","90","","4339.5","0.6","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C24 H33 N O4 -","- C24 H33 N O4 -","- C192 H264 N8 O32 -","8","2","BR0026","Jones, R.; Scheffer, J. R.; Trotter, J.; Yang, J.","Crystal structures, chiralities and photochemistry of two polymorphs of <small>L</small>-prolinolium α-adamantylacetophenone-<i>p</i>-carboxylate","Acta Crystallographica Section B","1994","50","5","601","607","10.1107/S0108768194002582","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101190","11.021","0.002","56.481","0.008","6.84","0.001","90","","90","","90","","4257.7","1.2","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C48 H68 N2 O9 -","- C48 H66 N2 O9 -","- C192 H264 N8 O36 -","4","1","BR0026","Jones, R.; Scheffer, J. R.; Trotter, J.; Yang, J.","Crystal structures, chiralities and photochemistry of two polymorphs of <small>L</small>-prolinolium α-adamantylacetophenone-<i>p</i>-carboxylate","Acta Crystallographica Section B","1994","50","5","601","607","10.1107/S0108768194002582","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101191","12.643","0.001","9.288","0.001","15.153","0.001","90","","105.7","0.01","90","","1713","0.3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C20 H22 O4 -","- C20 H22 O4 -","- C80 H88 O16 -","4","1","BR0027","Jones, R.; Scheffer, J. R.; Trotter, J.; Yap, M.","Crystal structure and photochemistry of dimethyl 1,4-dihydro-1,4,5,8-tetramethyl-1,4-ethenonaphthalene-2,3-dicarboxylate","Acta Crystallographica Section B","1994","50","5","597","600","10.1107/S0108768194002594","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101192","7.325","0.001","14.781","0.001","15.535","0.001","90","","90","","90","","1682","0.3","","","","","","","","","","","","3","P c a 21","P 2c -2ac","","","","","- C20 H22 O4 -","- C20 H22 O4 -","- C80 H88 O16 -","4","1","BR0027","Jones, R.; Scheffer, J. R.; Trotter, J.; Yap, M.","Crystal structure and photochemistry of dimethyl 1,4-dihydro-1,4,5,8-tetramethyl-1,4-ethenonaphthalene-2,3-dicarboxylate","Acta Crystallographica Section B","1994","50","5","597","600","10.1107/S0108768194002594","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101193","17.716","0.002","15.298","0.002","13.21","0.003","90","","90","","90","","3580.2","1","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","","","","","- C20 H22 O4 -","- C20 H28 O4 -","- C160 H224 O32 -","8","1","BR0027","Jones, R.; Scheffer, J. R.; Trotter, J.; Yap, M.","Crystal structure and photochemistry of dimethyl 1,4-dihydro-1,4,5,8-tetramethyl-1,4-ethenonaphthalene-2,3-dicarboxylate","Acta Crystallographica Section B","1994","50","5","597","600","10.1107/S0108768194002594","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101194","19.544","0.002","19.544","0.002","6.514","0.001","90","","90","","90","","2488.1","0.5","","","","","","","","","","","","4","","-P 4a 2b","","","","","- C64 H32 N16 Nd -","- C64 N16 Nd4 -","- C128 N32 Nd8 -","2","","CR0455","Darovsky, A.; Keserashvili, V.; Harlow, R.; Mutikainen, I.","Structure of oxidized forms of neodymium and praseodymium (bis)phthalocyanines","Acta Crystallographica Section B","1994","50","5","582","588","10.1107/S0108768194004192","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101195","20.066","0.007","20.066","0.007","6.463","0.002","90","","90","","90","","2602.3","1.5","","","","","","","","","","","","4","","-P 4a 2b","","","","","- C64 H32 N16 Pr -","- C64 N16 Pr4 -","- C128 N32 Pr8 -","2","","CR0455","Darovsky, A.; Keserashvili, V.; Harlow, R.; Mutikainen, I.","Structure of oxidized forms of neodymium and praseodymium (bis)phthalocyanines","Acta Crystallographica Section B","1994","50","5","582","588","10.1107/S0108768194004192","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101196","12.85","0.0008","6.4136","0.0003","10.5912","0.0007","90","","90","","90","","872.87","0.09","","","","","","","","","","","","5","P n a 21","P 2c -2n","","","","","- K0.86 O5 P Rb0.14 Ti -","- K O5 P Ti -","- K8 O40 P8 Ti8 -","8","2","HA0130","Thomas, P. A.; Duhlev, R.; Teat, S. J.","A comparative structural study of a flux-grown crystal of K~0.86~Rb~0.14~TiOPO~4~ and an ion-exchanged crystal of K~0.84~Rb~0.16~TiOPO~4~","Acta Crystallographica Section B","1994","50","5","538","543","10.1107/S0108768194003150","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101197","12.858","0.003","6.4125","0.0007","10.592","0.001","90","","90","","90","","873.3","0.2","","","","","","","","","","","","5","P n a 21","P 2c -2n","","","","","- K0.84 O5 P Rb0.16 Ti -","- K O5 P Rb0.5 Ti -","- K8 O40 P8 Rb4 Ti8 -","8","2","HA0130","Thomas, P. A.; Duhlev, R.; Teat, S. J.","A comparative structural study of a flux-grown crystal of K~0.86~Rb~0.14~TiOPO~4~ and an ion-exchanged crystal of K~0.84~Rb~0.16~TiOPO~4~","Acta Crystallographica Section B","1994","50","5","538","543","10.1107/S0108768194003150","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101198","13.6714","0.0001","13.824","0.0001","13.8939","0.0001","90","","90","","90","","2625.86","0.03","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","","","","","- Cd Cs2 O12 Si5 -","- Cd Cs2 O12 Si5 -","- Cd8 Cs16 O96 Si40 -","8","1","LI0172","Bell, A. M. T.; Redfern, S. A. T.; Henderson, C. M. B.; Kohn, S. C.","Structural relations and tetrahedral ordering pattern of synthetic orthorhombic Cs~2~CdSi~5~O~12~ leucite: a combined synchrotron X-ray powder diffraction and multinuclear MAS NMR study","Acta Crystallographica Section B","1994","50","5","560","566","10.1107/S0108768194003393","","","0.1","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101199","15.431","0.005","15.83","0.005","3.951","0.002","90","","91.06","0.1","90","","965","0.7","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C6 H2 N3 O7 Tl -","- C6 H2 N3 O7 Tl -","- C24 H8 N12 O28 Tl4 -","4","1","MU0313","Botoshansky, M.; Herbstein, F. H.; Kapon, M.","Crystallography of metal picrates. II. Crystal structure of yellow thallium(I) picrate; relations among various M(I) picrate phases","Acta Crystallographica Section B","1994","50","5","589","596","10.1107/S0108768194001746","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101200","11.532","0.001","6.075","0.001","16.678","0.001","90","","99.04","0.01","90","","1153.9","0.2","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- Li4 O4 Si -","- Li4 O4 Si -","- Li56 O56 Si14 -","14","3.5","NA0052","de Jong, B. H. W. S.; Ellerbroek, D.; Spek, A. L.","Low-temperature structure of lithium nesosilicate, Li~4~SiO~4~, and its Li~1<i>s~</i> and O~1<i>s~</i> X-ray photoelectron spectrum","Acta Crystallographica Section B","1994","50","5","511","518","10.1107/S0108768194002375","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","205956","2020-10-21","18:00:00",""
"2101201","11.1","0.003","7.96","0.002","21.744","0.004","90","","95.82","0.02","90","","1911.3","0.8","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C10 H9 N3 O2 -","- C10 H9 N3 O2 -","- C80 H72 N24 O16 -","8","1","NA0053","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intramolecular N‒H^{···^}O hydrogen bonding assisted by resonance. III. Structural studies of 1-ketone-2-arylhydrazone derivatives","Acta Crystallographica Section B","1994","50","5","617","625","10.1107/S0108768194003034","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101202","7.046","0.002","7.774","0.001","20.917","0.004","90","","98.09","0.02","90","","1134.3","0.4","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C10 H8 N4 O4 -","- C10 H8 N4 O4 -","- C40 H32 N16 O16 -","4","1","NA0053","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intramolecular N‒H^{···^}O hydrogen bonding assisted by resonance. III. Structural studies of 1-ketone-2-arylhydrazone derivatives","Acta Crystallographica Section B","1994","50","5","617","625","10.1107/S0108768194003034","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101203","18.324","0.002","5.771","0.001","20.016","0.002","90","","90","","90","","2116.6","0.5","","","","","","","","","","","","5","P c a 21","P 2c -2ac","","","","","- C10 H8 Cl N3 O2 -","- C10 H8 Cl N3 O2 -","- C80 H64 Cl8 N24 O16 -","8","2","NA0053","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intramolecular N‒H^{···^}O hydrogen bonding assisted by resonance. III. Structural studies of 1-ketone-2-arylhydrazone derivatives","Acta Crystallographica Section B","1994","50","5","617","625","10.1107/S0108768194003034","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101204","12.817","0.001","7.595","0.005","15.652","0.003","90","","95.74","0.01","90","","1516","1","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H13 N5 O3 -","- C16 H13 N5 O3 -","- C64 H52 N20 O12 -","4","1","NA0053","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intramolecular N–H^{···^}O hydrogen bonding assisted by resonance. III. Structural studies of 1-ketone-2-arylhydrazone derivatives","Acta Crystallographica Section B","1994","50","5","617","625","10.1107/S0108768194003034","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101205","12.217","0.002","16.543","0.003","5.9206","0.0001","90","","102.57","0.01","90","","1167.9","0.3","","","","","","","","","","","","6","I 1 m 1","I -2y","","","","","- C6 H12 Cl2 Na2 O12 U -","- C12 H12 Cl4 Na2 O16 U -","- C24 H24 Cl8 Na4 O32 U2 -","2","0.5","SE0140","Spengler, R.; Zimmermann, H.; Burzlaff, H.; Jansen, J.; Peschar, R.; Schenk, H.","<i>Ab initio</i> structure determination from powder data using direct methods","Acta Crystallographica Section B","1994","50","5","578","582","10.1107/S010876819400306X","","","","","","","","","","","","","","","","","","","","","has coordinates","189249","2020-10-21","18:00:00",""
"2101206","7.057","0.001","14.317","0.001","16.047","0.002","90","","90","","90","","1621.3","0.3","250","","250","","","","","","","","","3","P 21 a b","P -2b 2a","29","","6-acetyl-2-ethyl-1,1,3,3,5-pentamethylindan","","- C18 H26 O -","- C18 H26 O -","- C72 H104 O4 -","4","1","SH0044","De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk","Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid","Acta Crystallographica Section B","1994","50","5","607","616","10.1107/S0108768194001497","","","1.5418","CuKα","","0.085","0.085","","0.118","0.118","","","","0.352","0.352","0.352","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101207","8.232","0.004","9.641","0.001","18.141","0.003","78.29","0.01","82.93","0.02","89.7","0.03","1398.8","0.7","243","","243","","","","","","","","","3","P -1","-P 1","2","","6-formyl-1,1,2,3,3,5-hexamethylindan","","- C16 H22 O -","- C16 H22.5 O1.5 -","- C64 H90 O6 -","4","2","SH0044","De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk","Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid","Acta Crystallographica Section B","1994","50","5","607","616","10.1107/S0108768194001497","","","1.5418","CuKα","","0.09","0.09","","0.113","0.113","","","","0.248","0.248","0.248","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101208","8.232","0.002","11.277","0.001","15.448","0.003","90","","105.15","0.02","90","","1384.2","0.5","188","","188","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","5-acetyl-1,1,2,3,3-pentamethylindan","","- C16 H22 O -","- C16 H22 O -","- C64 H88 O4 -","4","1","SH0044","De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk","Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid","Acta Crystallographica Section B","1994","50","5","607","616","10.1107/S0108768194001497","","","1.5418","CuKα","","0.056","0.056","","0.072","0.072","","","","0.203","0.203","0.203","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101209","7.476","0.008","13.093","0.002","14.492","0.002","90","","90","","90","","1418.5","1.5","298","","298","","","","","","","","","3","P 21 c n","P -2n 2a","33","","5-acetyl-1,1,2,3,6-pentamethylindan","","- C16 H22 O -","- C5.33333 H7.33333 O0.333333 -","- C64 H88 O4 -","12","3","SH0044","De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk","Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid","Acta Crystallographica Section B","1994","50","5","607","616","10.1107/S0108768194001497","","","1.5418","CuKα","","0.071","0.071","","0.089","0.089","","","","0.198","0.198","0.198","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101210","11.674","0.001","11.298","0.001","32.89","0.005","90","","94.91","0.02","90","","4322","0.9","253","","253","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","5-acetyl-1,1,3,3,6-pentymethylindan","","- C16 H22 O -","- C16 H22 O -","- C192 H264 O12 -","12","3","SH0044","De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk","Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid","Acta Crystallographica Section B","1994","50","5","607","616","10.1107/S0108768194001497","","","1.5418","CuKα","","0.083","0.083","","0.109","0.109","","","","0.343","0.343","0.343","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101211","11.036","0.01","7.288","0.008","9.841","0.009","90","","98.81","0.05","90","","782.18","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","","","","","- Cu6 Sn5 -","- Cu6 Sn5 -","- Cu24 Sn20 -","4","0.5","AB0319","Larsson, A.-K.; Stenberg, L.; Lidin, S.","The superstructure of domain-twinned η'-Cu~6~Sn~5~","Acta Crystallographica Section B","1994","50","6","636","643","10.1107/S0108768194004052","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101212","11.036","0.01","7.288","0.008","9.841","0.009","90","","98.81","0.05","90","","782.18","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","","","","","- Cu6 Sn5 -","- Cu6 Sn5 -","- Cu24 Sn20 -","4","0.5","AB0319","Larsson, A.-K.; Stenberg, L.; Lidin, S.","The superstructure of domain-twinned η'-Cu~6~Sn~5~","Acta Crystallographica Section B","1994","50","6","636","643","10.1107/S0108768194004052","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101213","8.5016","0.001","8.2803","0.0011","27.447","0.003","90","","96.478","0.009","90","","1919.8","0.4","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H21 Cl N2 O3 S2 -","- C19 H22 Cl2 N2 O3 S2 -","- C76 H88 Cl8 N8 O12 S8 -","4","1","AB0324","Marthi, K.; Larsen, S.; Ács, M.; Bálint, J.; Fogassy, E.","Structures with identical packing; racemic and partially optically pure 3-(2'-chloro-2'-phenylethyl)-2-thiazolidiniminium <i>p</i>-toluenesulfonate and a comparison of the packing in corresponding racemic and optically active compounds","Acta Crystallographica Section B","1994","50","6","762","771","10.1107/S0108768194004647","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101214","8.533","0.003","8.2238","0.0009","27.477","0.012","90","","96.13","0.03","90","","1917.1","1.1","","","","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C18 H21 Cl N2 O3 S2 -","- C18 H20.5 Cl1.5 N2 O3 S2 -","- C72 H82 Cl6 N8 O12 S8 -","4","2","AB0324","Marthi, K.; Larsen, S.; Ács, M.; Bálint, J.; Fogassy, E.","Structures with identical packing; racemic and partially optically pure 3-(2'-chloro-2'-phenylethyl)-2-thiazolidiniminium <i>p</i>-toluenesulfonate and a comparison of the packing in corresponding racemic and optically active compounds","Acta Crystallographica Section B","1994","50","6","762","771","10.1107/S0108768194004647","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101215","8.583","0.003","8.19","0.003","27.479","0.006","90","","95.7","0.02","90","","1922.1","1.1","","","","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C18 H21 Cl N2 O3 S2 -","- C18 H20.5 Cl1.5 N2 O3 S2 -","- C72 H82 Cl6 N8 O12 S8 -","4","2","AB0324","Marthi, K.; Larsen, S.; Ács, M.; Bálint, J.; Fogassy, E.","Structures with identical packing; racemic and partially optically pure 3-(2'-chloro-2'-phenylethyl)-2-thiazolidiniminium <i>p</i>-toluenesulfonate and a comparison of the packing in corresponding racemic and optically active compounds","Acta Crystallographica Section B","1994","50","6","762","771","10.1107/S0108768194004647","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101216","5.5743","0.0004","5.5743","0.0004","7.5053","0.0006","90","","90","","90","","233.21","0.03","","","","","","","","","","","","5","P 4 b m","P 4 -2ab","","","","","- B Ba Cu La O5 -","- B0.25 Ba0.25 Cu0.25 La0.25 O1.25 -","- B2 Ba2 Cu2 La2 O10 -","8","1","AB0325","Norrestam, R.; Kritikos, M.; Sjödin, A.","On the structure and properties of the layered lanthanide (Ln) barium copper oxyborates, LnBaCuO~2~BO~3~","Acta Crystallographica Section B","1994","50","6","631","636","10.1107/S0108768194003873","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101217","11.074","0.005","9.152","0.003","14.66","0.004","90","","90","","90","","1485.8","0.9","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","","","","","- C6 H6 N2 O2 S -","- C6 H6 N2 O2 S -","- C48 H48 N16 O16 S8 -","8","1","AN0501","Chertanova, L.; Pascard, C.; Sheremetev, A.","X-ray investigation of glyoxime derivatives. V. Two isomers of 2-(thienyl)glyoxime. A database study of the geometry and hydrogen bonding of the oxime group","Acta Crystallographica Section B","1994","50","6","708","716","10.1107/S0108768194004179","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101218","12.189","0.003","3.865","0.003","16.022","0.005","90","","90.79","0.02","90","","754.7","0.7","","","","","","","","","","","","5","P 1 2/c 1","-P 2yc","","","","","- C6 H6 N2 O2 S -","- C6 H6 N2 O2 S -","- C24 H24 N8 O8 S4 -","4","1","AN0501","Chertanova, L.; Pascard, C.; Sheremetev, A.","X-ray investigation of glyoxime derivatives. V. Two isomers of 2-(thienyl)glyoxime. A database study of the geometry and hydrogen bonding of the oxime group","Acta Crystallographica Section B","1994","50","6","708","716","10.1107/S0108768194004179","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101219","8.71","0.001","5.0885","0.0007","9.815","0.001","90","","95.07","0.01","90","","433.31","0.09","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C8 H14 O4 -","- C8 H14 O4 -","- C16 H28 O8 -","2","0.5","BK0004","Gao, Q.; Weber, H.-P.; Craven, B. M.; McMullan, R. K.","Structure of suberic acid at 18.4, 75 and 123 K from neutron diffraction data","Acta Crystallographica Section B","1994","50","6","695","703","10.1107/S0108768194003599","","neutron","1.0499","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101220","8.742","0.002","5.0841","0.0009","9.85","0.002","90","","95.43","0.02","90","","435.82","0.15","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C8 H14 O4 -","- C8 H14 O4 -","- C16 H28 O8 -","2","0.5","BK0004","Gao, Q.; Weber, H.-P.; Craven, B. M.; McMullan, R. K.","Structure of suberic acid at 18.4, 75 and 123 K from neutron diffraction data","Acta Crystallographica Section B","1994","50","6","695","703","10.1107/S0108768194003599","","neutron","1.0499","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101221","8.784","0.002","5.0721","0.0009","9.889","0.002","90","","95.95","0.02","90","","438.21","0.16","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C8 H14 O4 -","- C8 H14 O4 -","- C16 H28 O8 -","2","0.5","BK0004","Gao, Q.; Weber, H.-P.; Craven, B. M.; McMullan, R. K.","Structure of suberic acid at 18.4, 75 and 123 K from neutron diffraction data","Acta Crystallographica Section B","1994","50","6","695","703","10.1107/S0108768194003599","","neutron","1.0499","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101222","7.022","0.001","7.597","0.001","15.812","0.002","90","","90.88","0.01","90","","843.4","0.2","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C9 H10 N2 -","- C9 H10 N2 -","- C36 H40 N8 -","4","1","GR0328","Jameson, G. B.; Sheikh-Ali, B. M.; Weiss, R. G.","Dimethylaminobenzonitrile: structure of the lower-temperature solid phase. Comparison with the structure of the higher-temperature phase and correlation with optical spectroscopic properties","Acta Crystallographica Section B","1994","50","6","703","707","10.1107/S0108768194002600","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101223","6.312","0.002","7.933","0.003","17.216","0.005","90","","91.58","0.02","90","","861.7","0.5","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C9 H10 N2 -","- C9 H10 N2 -","- C36 H40 N8 -","4","1","GR0328","Jameson, G. B.; Sheikh-Ali, B. M.; Weiss, R. G.","Dimethylaminobenzonitrile: structure of the lower-temperature solid phase. Comparison with the structure of the higher-temperature phase and correlation with optical spectroscopic properties","Acta Crystallographica Section B","1994","50","6","703","707","10.1107/S0108768194002600","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101224","9.165","0.001","10.149","0.004","12.623","0.001","87.43","0.02","88.07","0.01","71","0.02","1108.8","0.5","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H26 N4 O11 S2 -","- C16 H26 N4 O11 S2 -","- C32 H52 N8 O22 S4 -","2","1","GR0362","Ojala, W. H.; Lu, L. K.; Albers, K. E.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Sudbeck, E. A.","Intermolecular interactions of sulfonated azo dyes: crystal structures of the diammonium, dilithium, magnesium and calcium salts of 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)","Acta Crystallographica Section B","1994","50","6","684","694","10.1107/S0108768194005203","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","203902","2020-10-21","18:00:00",""
"2101225","9.589","0.001","10.495","0.001","14.208","0.002","99.61","0.01","100.58","0.01","115.81","0.01","1215.1","0.3","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C16 H26 Li2 N2 O15 S2 -","- C16 H26 Li2 N2 O15 S2 -","- C32 H52 Li4 N4 O30 S4 -","2","1","GR0362","Ojala, W. H.; Lu, L. K.; Albers, K. E.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Sudbeck, E. A.","Intermolecular interactions of sulfonated azo dyes: crystal structures of the diammonium, dilithium, magnesium and calcium salts of 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)","Acta Crystallographica Section B","1994","50","6","684","694","10.1107/S0108768194005203","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","203902","2020-10-21","18:00:00",""
"2101226","8.844","0.001","10.179","0.001","13.901","0.001","79.18","0.01","79.49","0.01","79.49","0.01","1194.2","0.2","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C16 H26 Mg N2 O15 S2 -","- C16 H26 Mg N2 O15 S2 -","- C32 H52 Mg2 N4 O30 S4 -","2","1","GR0362","Ojala, W. H.; Lu, L. K.; Albers, K. E.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Sudbeck, E. A.","Intermolecular interactions of sulfonated azo dyes: crystal structures of the diammonium, dilithium, magnesium and calcium salts of 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)","Acta Crystallographica Section B","1994","50","6","684","694","10.1107/S0108768194005203","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","203902","2020-10-21","18:00:00",""
"2101227","9.395","0.004","27.492","0.009","10.368","0.002","90","","111.62","0.03","90","","2489.5","1.5","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C16 H28 Ca N2 O16 S2 -","- C16 H28 Ca N2 O16 S2 -","- C64 H112 Ca4 N8 O64 S8 -","4","1","GR0362","Ojala, W. H.; Lu, L. K.; Albers, K. E.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Sudbeck, E. A.","Intermolecular interactions of sulfonated azo dyes: crystal structures of the diammonium, dilithium, magnesium and calcium salts of 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)","Acta Crystallographica Section B","1994","50","6","684","694","10.1107/S0108768194005203","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203902","2020-10-21","18:00:00",""
"2101228","13.13","0.002","6.581","0.001","10.781","0.001","90","","90","","90","","931.6","0.2","","","","","","","","","","","","4","P n a 21","P 2c -2n","","","","","- As K O5 Ti -","- As K O5 Ti -","- As8 K8 O40 Ti8 -","8","2","HA0133","Mayo, S. C.; Thomas, P. A.; Teat, S. J.; Loiacono, G. M.; Loiacono, D. N.","Structure and non-linear optical properties of KTiOAsO~4~","Acta Crystallographica Section B","1994","50","6","655","662","10.1107/S0108768194006300","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101229","9.8831","0.0007","9.6688","0.0007","8.3417","0.0004","81.139","0.004","100.076","0.004","105.966","0.006","749.81","0.09","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C3 H3 N3 O2 -","- C3 H4 N3 O2 -","- C18 H24 N18 O12 -","6","3","HE0089","Llamas-Saiz, A. L.; Foces-Foces, C.; Cano, F. H.; Jiménez, P.; Laynez, J.; Meutermans, W.; Elguero, J.; Limbach, H.-H.; Aguilar-Parrilla, F.","The influence of the nitro group on the solid-state structure of 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole, 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static aspects (crystallography and thermodynamics)","Acta Crystallographica Section B","1994","50","6","746","762","10.1107/S0108768194004180","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101230","10.6407","0.0004","9.618","0.0004","12.6649","0.0005","90","","107.962","0.003","90","","1232.98","0.09","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C11 H19 N3 O2 -","- C11 H19 N3 O2 -","- C44 H76 N12 O8 -","4","1","HE0089","Llamas-Saiz, A. L.; Foces-Foces, C.; Cano, F. H.; Jiménez, P.; Laynez, J.; Meutermans, W.; Elguero, J.; Limbach, H.-H.; Aguilar-Parrilla, F.","The influence of the nitro group on the solid-state structure of 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole, 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static aspects (crystallography and thermodynamics)","Acta Crystallographica Section B","1994","50","6","746","762","10.1107/S0108768194004180","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101231","18.1399","0.0016","12.0814","0.0009","11.5184","0.0007","90","","99.339","0.007","90","","2490.9","0.3","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C15 H11 N3 O2 -","- C15.5 H11.5 N4.5 O3 -","- C124 H92 N36 O24 -","8","2","HE0089","Llamas-Saiz, A. L.; Foces-Foces, C.; Cano, F. H.; Jiménez, P.; Laynez, J.; Meutermans, W.; Elguero, J.; Limbach, H.-H.; Aguilar-Parrilla, F.","The influence of the nitro group on the solid-state structure of 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole, 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static aspects (crystallography and thermodynamics)","Acta Crystallographica Section B","1994","50","6","746","762","10.1107/S0108768194004180","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101232","23.725","0.001","23.725","0.001","7.935","0.001","90","","90","","120","","3868","0.5","","","","","","","","","","","","3","P 6","P 6","","","","","- C21 H39 O18 -","- C31 H67 O26 -","- C186 H402 O156 -","6","1","LI0167","Le Bas, G.; Mason, S. A.","Neutron diffraction structure of α-cyclodextrin cyclopentanone hydrate at 20 K: host‒guest interactive disorder","Acta Crystallographica Section B","1994","50","6","717","724","10.1107/S0108768194003976","","neutron","1.3177","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101233","13.82","0.02","6.419","0.003","5.29","0.03","90","","101.04","0.02","90","","461","3","","","","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","aurichalcite","- C2 H6 Cu O12 Zn3 -","- C2 Cu5 O12 -","- C4 Cu10 O24 -","2","0.5","MU0314","Harding, M. M.; Kariuki, B. M.; Cernik, R.; Cressey, G.","The structure of aurichalcite, (Cu,Zn)~5~(OH)~6~(CO~3~)~2~, determined from a microcrystal","Acta Crystallographica Section B","1994","50","6","673","676","10.1107/S0108768194007470","","","0.886","synchrotron","","","","","","","","","","","","","","","","","has coordinates","188413","2020-10-21","18:00:00",""
"2101234","5.14335","","5.14335","","5.14335","","90","","90","","90","","136.062","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","0.0208333","OH0040","Yashima, M.; Sasaki, S.; Kakihana, M.; Yamaguchi, Y.; Arashi, H.; Yoshimura, M.","Oxygen-induced structural change of the tetragonal phase around the tetragonal‒cubic phase boundary in ZrO~2~‒YO~1.5~ solid solutions","Acta Crystallographica Section B","1994","50","6","663","672","10.1107/S0108768194006257","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101235","6.4835","0.0002","6.4835","0.0002","6.8217","0.0005","90","","90","","90","","286.76","","","","","","","","","","","","","2","P 4/m","-P 4","","","","","- Nb Te4 -","- Nb0.25 Te0.5 -","- Nb2 Te4 -","8","1","SE0142","Kusz, J.; Böhm, H.","The low-temperature structure of NbTe~4~","Acta Crystallographica Section B","1994","50","6","649","655","10.1107/S0108768194005161","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101236","6.4835","0.0002","6.4835","0.0002","6.8217","0.0005","90","","90","","90","","286.76","","","","","","","","","","","","","2","P 4/m c c","-P 4 2c","","","","","- Nb Te4 -","- Nb0.25 Te -","- Nb2 Te8 -","8","0.5","SE0142","Kusz, J.; Böhm, H.","The low-temperature structure of NbTe~4~","Acta Crystallographica Section B","1994","50","6","649","655","10.1107/S0108768194005161","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101237","6.4835","0.0002","6.4835","0.0002","6.8217","0.0005","90","","90","","90","","286.76","","","","","","","","","","","","","2","P 4","P 4","","","","","- Nb Te4 -","- Nb3 Te12 -","- Nb24 Te96 -","8","2","SE0142","Kusz, J.; Böhm, H.","The low-temperature structure of NbTe~4~","Acta Crystallographica Section B","1994","50","6","649","655","10.1107/S0108768194005161","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101238","9.6789","0.0009","15.6129","0.0015","9.5209","0.0012","90","","90","","90","","1438.8","0.3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C14 H18 N2 O4 -","- C14 H18 N2 O4 -","- C56 H72 N8 O16 -","4","1","SH0045","De Ridder, D. J. A.; Schenk, H.","Crystal studies of musk compounds. XI. Molecular structures of musk moskene and two homologues","Acta Crystallographica Section B","1994","50","6","724","730","10.1107/S0108768194006877","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101239","8.623","0.001","10.6","0.01","15.366","0.002","90","","94.49","0.01","90","","1400.2","1.3","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H21 N O2 -","- C15 H21 N O2 -","- C60 H84 N4 O8 -","4","1","SH0045","De Ridder, D. J. A.; Schenk, H.","Crystal studies of musk compounds. XI. Molecular structures of musk moskene and two homologues","Acta Crystallographica Section B","1994","50","6","724","730","10.1107/S0108768194006877","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101240","8.364","0.002","11.668","0.001","15.996","0.002","90","","100.17","0.02","90","","1536.5","0.4","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H20 N2 O4 -","- C15 H20 N2 O4 -","- C60 H80 N8 O16 -","4","1","SH0045","De Ridder, D. J. A.; Schenk, H.","Crystal studies of musk compounds. XI. Molecular structures of musk moskene and two homologues","Acta Crystallographica Section B","1994","50","6","724","730","10.1107/S0108768194006877","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101241","8.695","0.001","10.448","0.001","16.31","0.002","90","","90.09","0.01","90","","1481.7","0.3","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H23 N O2 -","- C16 H23 N O2 -","- C64 H92 N4 O8 -","4","1","SH0046","De Ridder, D. J. A.; Fraanje, J.; Goubitz, K.; Schenk, H.","Crystal studies of musk compounds. XII. Molecular structures of three nitrotetralin-related compounds","Acta Crystallographica Section B","1994","50","6","730","737","10.1107/S0108768194006889","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101242","8.2352","0.0014","13.0225","0.0007","15.4669","0.0013","99.856","0.008","94.886","0.01","97.018","0.009","1612.4","0.3","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H22 N2 O4 -","- C16 H22 N2 O4 -","- C64 H88 N8 O16 -","4","2","SH0046","De Ridder, D. J. A.; Fraanje, J.; Goubitz, K.; Schenk, H.","Crystal studies of musk compounds. XII. Molecular structures of three nitrotetralin-related compounds","Acta Crystallographica Section B","1994","50","6","730","737","10.1107/S0108768194006889","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101243","8.7422","0.0003","10.2027","0.0005","10.4811","0.0009","94.637","0.005","110.063","0.005","110.765","0.004","798.97","0.1","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H22 N2 O4 -","- C16 H22 N2 O4 -","- C32 H44 N4 O8 -","2","1","SH0046","De Ridder, D. J. A.; Fraanje, J.; Goubitz, K.; Schenk, H.","Crystal studies of musk compounds. XII. Molecular structures of three nitrotetralin-related compounds","Acta Crystallographica Section B","1994","50","6","730","737","10.1107/S0108768194006889","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101244","12.412","0.004","13.766","0.005","13.855","0.005","110.63","0.03","106.86","0.03","106.94","0.03","1904.6","1.5","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C60 H36 F3 P0.5 -","- C60 H36 F3 P0.5 -","- C120 H72 F6 P -","2","1","SH0048","Kuhs, W. F.; Mattern, G.; Brütting, W.; Dragan, H.; Burggraf, M.; Pilawa, B.; Dormann, E.","Electrocrystallization, crystal structure and physical properties of hexaperylene hexafluorophosphate, (C~20~H~12~)~6~^.+^.PF~6~^{-^}","Acta Crystallographica Section B","1994","50","6","741","746","10.1107/S0108768194004027","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101245","12.151","0.002","12.09","0.004","24.836","0.004","90","","90.31","0.01","90","","3648.5","1.5","296","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C20 H22 N2 O3 -","- C20 H22 N2 O3 -","- C160 H176 N16 O24 -","8","2","ST1087","Crano, J.; Knowles, D.; Kwiatkowski, P.; Flood, T.; Ross, R.; Chiang, L.; Lasch, J.; Chadha, R.; Siuzdak, G.","Structure of three novel photochromic compounds; X-ray crystallographic and theoretical studies","Acta Crystallographica Section B","1994","50","6","772","779","10.1107/S0108768194005938","","","1.54178","CuKα","","","0.063","","","0.0794","","","","","2.43","2.43","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101246","8.025","0.002","12.415","0.003","19.319","0.004","90","","99.31","0.02","90","","1899.4","0.8","173","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C21 H24 N2 O4 -","- C21 H24 N2 O4 -","- C84 H96 N8 O16 -","4","1","ST1087","Crano, J.; Knowles, D.; Kwiatkowski, P.; Flood, T.; Ross, R.; Chiang, L.; Lasch, J.; Chadha, R.; Siuzdak, G.","Structure of three novel photochromic compounds; X-ray crystallographic and theoretical studies","Acta Crystallographica Section B","1994","50","6","772","779","10.1107/S0108768194005938","","","1.54178","CuKα","","","0.0486","","","0.0749","","","","","1.56","1.56","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101247","11.484","0.003","13.832","0.002","11.511","0.001","90","","98.9","0.01","90","","1806.5","0.6","173","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C20 H21 F N2 O3 -","- C20 H21 F N2 O3 -","- C80 H84 F4 N8 O12 -","4","1","ST1087","Crano, J.; Knowles, D.; Kwiatkowski, P.; Flood, T.; Ross, R.; Chiang, L.; Lasch, J.; Chadha, R.; Siuzdak, G.","Structure of three novel photochromic compounds; X-ray crystallographic and theoretical studies","Acta Crystallographica Section B","1994","50","6","772","779","10.1107/S0108768194005938","","","1.54178","CuKα","","","0.0468","","","0.0732","","","","","1.74","1.74","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101248","7.15889","0.00004","6.45529","0.00002","4.07818","0.00009","90","","101.053","0.0005","90","","184.967","0.004","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","","","","","- C4 D6 -","- C4 D6 -","- C8 D12 -","2","0.25","AN0505","Ibberson, R. M.; Prager, M.","The <i>Ab initio</i> crystal-structure determination of perdeuterodimethylacetylene by high-resolution neutron powder diffraction","Acta Crystallographica Section B","1995","51","1","71","76","10.1107/S0108768194006233","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101249","10.421","0.002","12.772","0.002","10.016","0.002","108.22","0.01","114.42","0.01","72.35","0.01","1129.4","0.4","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C31 H21 O4 -","- C34 H18 O4 -","- C68 H36 O8 -","2","1","AS0665","Mori, Y.; Niwa, A.; Maeda, K.","Structural study of chromotropic [dibenzofuran]diones by X-ray structure analysis and MO calculation","Acta Crystallographica Section B","1995","51","1","61","65","10.1107/S0108768194003848","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101250","13.452","0.005","9.631","0.002","7.003","0.002","90","","90","","90","","907.3","0.5","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cl5 Fe H2 K2 O -","- Cl5 Fe H2 K2 O -","- Cl20 Fe4 H8 K8 O4 -","4","0.5","CR0474","Schultz, A. J.; Carlin, R. L.","Single-crystal pulsed neutron diffraction structure of the antiferromagnet K~2~[FeCl~5~(H~2~O)] with and without applied pressure","Acta Crystallographica Section B","1995","51","1","43","47","10.1107/S0108768194008438","","neutron","0.7","neutron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101251","13.391","0.004","9.648","0.002","6.942","0.002","90","","90","","90","","896.9","0.4","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cl5 Fe H2 K2 O -","- Cl5 Fe H2 K2 O -","- Cl20 Fe4 H8 K8 O4 -","4","0.5","CR0474","Schultz, A. J.; Carlin, R. L.","Single-crystal pulsed neutron diffraction structure of the antiferromagnet K~2~[FeCl~5~(H~2~O)] with and without applied pressure","Acta Crystallographica Section B","1995","51","1","43","47","10.1107/S0108768194008438","","neutron","0.64","neutron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101252","3.8271","0.0007","3.8271","0.0007","12.395","0.003","90","","90","","90","","181.55","0.06","","","","","","","","","","","","6","P 4/m m m","-P 4 2","","","","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba2 Ca Cu2 O7 Tl4 -","- Ba2 Ca Cu2 O7 Tl4 -","1","0.0625","DU0384","Labbé, P.; Ledésert, M.; Maignan, A.; Martin, C.; Leligny, H.; Raveau, B.","Single crystal study of the `BaSr' 1212 superconductor Tl~1+<i>x~</i>BaSrCa~1{-~<i>x</i>}Cu~2~O~7{-~δ}","Acta Crystallographica Section B","1995","51","1","18","22","10.1107/S0108768194004829","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101253","3.8356","0.0007","3.8356","0.0007","12.39","0.003","90","","90","","90","","182.2","","","","","","","","","","","","","6","P 4/m m m","-P 4 2","","","","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba2 Ca Cu2 O7 Tl4 -","- Ba2 Ca Cu2 O7 Tl4 -","1","0.0625","DU0384","Labbé, P.; Ledésert, M.; Maignan, A.; Martin, C.; Leligny, H.; Raveau, B.","Single crystal study of the `BaSr' 1212 superconductor Tl~1+<i>x~</i>BaSrCa~1-<i>x~</i>Cu~2~O~7-δ~","Acta Crystallographica Section B","1995","51","1","18","22","10.1107/S0108768194004829","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101254","3.8234","0.0009","3.8234","0.0009","12.384","0.004","90","","90","","90","","181","","","","","","","","","","","","","6","P 4/m m m","-P 4 2","","","","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba2 Ca Cu2 O7 Tl4 -","- Ba2 Ca Cu2 O7 Tl4 -","1","0.0625","DU0384","Labbé, P.; Ledésert, M.; Maignan, A.; Martin, C.; Leligny, H.; Raveau, B.","Single crystal study of the `BaSr' 1212 superconductor Tl~1+<i>x~</i>BaSrCa~1-<i>x~</i>Cu~2~O~7-δ~","Acta Crystallographica Section B","1995","51","1","18","22","10.1107/S0108768194004829","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101255","17.909","0.01","18.466","0.01","18.873","0.013","96.65","0.05","114.15","0.05","114.78","0.04","4850","7","293","2","293","2","","","","","","","","5","P 1","P 1","1","Balhimycin","","","- C67 H130 Cl2 N10 O53 -","- C67 H74 Cl2 N10 O52.75 -","- C134 H148 Cl4 N20 O105.5 -","2","2","HU0422","Sheldrick, G. M.; Paulus, E.; Vértesy, L.; Hahn, F.","Structure of ureido-balhimycin","Acta Crystallographica Section B","1995","51","1","89","98","10.1107/S0108768194010190","","","0.71073","MoKα","","0.0802","0.0536","","0.1423","0.1263","","","","1.041","1.119","1.119","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101256","27.266","0.004","13.865","0.002","7.237","0.001","90","","90","","90","","2735.9","0.7","","","","","","","","","","","","3","P 21 21 2","P 2 2ab","","","","","- C29 H48 O4.5 -","- C44 H69 O6 -","- C176 H276 O24 -","4","1","NA0055","Candeloro De Sanctis, S.; Coiro, V. M.; Mazza, F.; Pochetti, G.","The inclusion compound of deoxycholic acid with (‒)-camphor: a structural and energetic study","Acta Crystallographica Section B","1995","51","1","81","89","10.1107/S0108768194008359","","","1.5405","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101257","15.94","0.004","4.714","0.002","35.436","0.005","90","","98.2","0.1","90","","2635.5","1.5","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C11 H26 N O3.5 -","- C11 H26 N O3.5 -","- C88 H208 N8 O28 -","8","1","PA0295","Aigouy, T.; Costeseque, P.; Sempere, R.; Senac, T.; Jaud, J.; Anglerot, D.","Caractérisation structurale et évolution thermique de l'acide amino-11-undécanoïque (C~11~H~23~NO~2~.1,5H~2~O)","Acta Crystallographica Section B","1995","51","1","55","61","10.1107/S010876819400159X","","","1.9373","powder","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2101258","16.114","0.004","16.114","0.004","27.777","0.007","90","","90","","90","","7213","3","","","","","","","","","","","","6","I 41/a c d","-I 4bd 2c","","","","","- C2 H0.67 Cl21.34 I N4 P5 -","- C2 Cl22 I N4 P5 -","- C16 Cl176 I8 N32 P40 -","8","","SE0139","Belaj, F.","Structure and thermal motion of tetrakis(trichlorophosphazeno)phosphonium dichloroiodate(I), [P(NPCl~3~)~4~]^+^[ICl~2~]^{‒^}.2[(CCl~4~)~<i>x~</i>(CHCl~3~)~1{-~<i>x</i>}], <i>x</i> = 0.67 (2)","Acta Crystallographica Section B","1995","51","1","65","71","10.1107/S0108768194007019","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101259","14.5999","0.0006","3.8063","0.0002","14.9418","0.0008","90","","93.129","0.004","90","","829.1","0.07","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","","","","","- Bi2 O11 Ti4 -","- Bi2 O11 Ti4 -","- Bi8 O44 Ti16 -","4","0.5","SE0149","Kahlenberg, V.; Böhm, H.","The structures of α- and β-Bi~2~Ti~4~O~11~","Acta Crystallographica Section B","1995","51","1","11","18","10.1107/S0108768194004386","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101260","14.6412","0.0012","3.8032","0.0003","10.7824","0.0006","90","","136.135","0.005","90","","416.05","0.06","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","","","","","- Bi2 O11 Ti4 -","- Bi2 O11 Ti4 -","- Bi4 O22 Ti8 -","2","0.25","SE0149","Kahlenberg, V.; Böhm, H.","The structures of α- and β-Bi~2~Ti~4~O~11~","Acta Crystallographica Section B","1995","51","1","11","18","10.1107/S0108768194004386","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101261","7.49","","7.78","","11.66","","90","","90","","90","","679.454","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- C6 H12 O6 -","- C3 H6 O3 -","- C24 H48 O24 -","8","2","SH0057","van Eijck, B. P.; Mooij, W. T. M.; Kroon, J.","Attempted prediction of the crystal structures of six monosaccharides","Acta Crystallographica Section B","1995","51","1","99","103","10.1107/S0108768194009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101262","6.05","","9.35","","11.87","","90","","90","","90","","671.456","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- C6 H12 O6 -","- C3 H6 O3 -","- C24 H48 O24 -","8","2","SH0057","van Eijck, B. P.; Mooij, W. T. M.; Kroon, J.","Attempted prediction of the crystal structures of six monosaccharides","Acta Crystallographica Section B","1995","51","1","99","103","10.1107/S0108768194009651","","","0.71073","MoKa","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101263","12.692","0.005","12.692","0.005","19.186","0.009","90","","90","","120","","2676.5","1.9","290","","","","","","","","","","","4","P 32","P 32","145","","","","- H8 O10 S2 Sr -","- O10 S2 Sr -","- O120 S24 Sr12 -","12","4","SH1083","Fábry, J.","Structure redetermination of SrS~2~O~6~.4H~2~O","Acta Crystallographica Section B","1995","51","1","23","30","10.1107/S010876819400769X","","","0.71073","MoKα~1,2~","","","0.1109","","","0.0589","","","","","2.08","2.08","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101264","10.822","0.003","13.743","0.002","5.408","0.002","96.47","0.03","97.97","0.03","86.31","0.02","790.5","0.4","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H11 N O3 -","- C7.5 H13.5 N O3 -","- C30 H54 N4 O12 -","4","2","AB0328","Maurin, J. K.; Leś, A.; Winnicka-Maurin, M.","Resonance-assisted hydrogen bonds between oxime and carboxyl group. Comparison of tetrameric structures of 4-methyl-2-oxopentanoic acid oxime and levulinic acid oxime","Acta Crystallographica Section B","1995","51","2","232","240","10.1107/S0108768194011201","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101265","8.568","0.002","5.916","0.001","26.403","0.015","90","","92.39","0.01","90","","1337.2","0.9","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C5 H9 N O3 -","- C5 H9 N O3 -","- C40 H72 N8 O24 -","8","2","AB0328","Maurin, J. K.; Leś, A.; Winnicka-Maurin, M.","Resonance-assisted hydrogen bonds between oxime and carboxyl group. Comparison of tetrameric structures of 4-methyl-2-oxopentanoic acid oxime and levulinic acid oxime","Acta Crystallographica Section B","1995","51","2","232","240","10.1107/S0108768194011201","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101266","21.71","0.002","8.553","0.002","7.528","0.002","90","","95.73","0.01","90","","1390.9","0.5","120","","120","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","(E)-5,5'-dimethyl-1,1'-biindanylidene","","- C20 H20 -","- C20 H20 -","- C80 H80 -","4","0.5","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.045","0.043","","0.057","0.057","","","","2.802","2.904","2.904","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101267","10.703","0.002","15.902","0.002","10.302","0.002","90.65","0.01","90.01","0.02","103.86","0.01","1702.2","0.5","296","","296","","","","","","","","","2","P -1","-P 1","2","","(E)-2,2,2',2'-tetramethyl-1,1'-biindanylidene","","- C22 H24 -","- C22 H24 -","- C88 H96 -","4","2","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.141","0.056","","0.064","0.058","","","","1.262","1.642","1.642","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101268","10.555","0.001","15.815","0.002","10.206","0.001","90.47","0.01","90.14","0.01","103.64","0.01","1655.5","0.3","120","","120","","","","","","","","","2","P -1","-P 1","2","","(E)-2,2,2',2'-tetramethyl-1,1'-biindanylidene","","- C22 H24 -","- C22 H24 -","- C88 H96 -","4","2","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.086","0.053","","0.064","0.059","","","","1.597","1.84","1.84","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101269","5.182","0.001","5.376","0.002","24.079","0.001","90","","93.42","0.02","90","","669.6","0.3","120","","120","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","(E)-4,4'-dimethyl-1,1'-biindanylidene","","- C20 H20 -","- C20 H20 -","- C40 H40 -","2","0.5","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.047","0.045","","0.062","0.061","","","","3.359","3.485","3.485","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101270","5.225","0.003","5.42","0.002","24.26","0.002","90","","92.67","0.02","90","","686.3","0.5","296","","296","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","(E)-4,4'-dimethyl-1,1'-biindanylidene","","- C20 H20 -","- C20 H20 -","- C40 H40 -","2","0.5","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.046","0.043","","0.053","0.052","","","","3.211","3.36","3.36","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101271","21.776","0.002","8.62","0.002","7.709","0.002","90","","95.22","0.02","90","","1441","0.5","296","","296","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","(E)-5,5'-dimethyl-1,1'-biindanylidene","","- C20 H20 -","- C20 H20 -","- C80 H80 -","4","0.5","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.054","0.049","","0.058","0.057","","","","2.403","2.568","2.568","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101272","5.605","0.003","4.979","0.003","23.835","0.004","90","","92.58","0.04","90","","664.5","0.5","120","","120","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","(E)-6,6'-dimethyl-1,1'-biindanylidene","","- C20 H20 -","- C20 H20 -","- C40 H40 -","2","0.5","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.046","0.045","","0.058","0.058","","","","4.327","4.444","4.444","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101273","5.627","0.002","5.05","0.002","23.987","0.003","90","","92.31","0.03","90","","681.1","0.4","296","","296","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","(E)-6,6'-dimethyl-1,1'-biindanylidene","","- C20 H20 -","- C20 H20 -","- C40 H40 -","2","0.5","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.051","0.049","","0.065","0.065","","","","3.43","3.568","3.568","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101274","13.188","0.002","14.693","0.002","7.6702","0.0007","98.444","0.008","98.961","0.009","90.552","0.009","1451.4","0.3","120","","120","","","","","","","","","2","P -1","-P 1","2","","(E)-7,7'-dimethyl-1,1'-biindanylidene","","- C20 H20 -","- C20 H20 -","- C80 H80 -","4","2","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.048","0.039","","0.046","0.044","","","","1.79","1.897","1.897","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101275","13.302","0.003","14.763","0.002","7.757","0.001","97.75","0.01","98.94","0.02","90.53","0.02","1490.3","0.4","296","","296","","","","","","","","","2","P -1","-P 1","2","","(E)-7,7'-dimethyl-1,1'-biindanylidene","","- C20 H20 -","- C20 H20 -","- C80 H80 -","4","2","AS0668","Ogawa, K.; Harada, J.; Tomoda, S.","Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes","Acta Crystallographica Section B","1995","51","2","240","248","10.1107/S010876819400950X","","","1.54184","CopperKα","","0.065","0.043","","0.05","0.048","","","","1.574","1.769","1.769","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101276","5.965","0.002","7.423","0.003","27.42","0.003","90","","99.22","0.01","90","","1198.4","0.6","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H12 Cl N -","- C28 H30 Cl2 N2 -","- C112 H120 Cl8 N8 -","4","1","BK0015","Haller, K. J.; Rae, A. D.; Heerdegen, A. P.; Hockless, D. C. R.; Welberry, T. R.","The fourfold disordered structures of <i>p</i>-chloro-<i>N</i>-(<i>p</i>-methylbenzylidene)aniline and <i>p</i>-methyl-<i>N</i>-(<i>p</i>-chlorobenzylidene)aniline","Acta Crystallographica Section B","1995","51","2","187","197","10.1107/S0108768194010748","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101277","5.971","0.002","7.411","0.003","13.731","0.002","90","","99.13","0.01","90","","599.9","0.3","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C14 H12 Cl N -","- C54 H60 Cl4 N4 -","- C108 H120 Cl8 N8 -","2","0.5","BK0015","Haller, K. J.; Rae, A. D.; Heerdegen, A. P.; Hockless, D. C. R.; Welberry, T. R.","The fourfold disordered structures of <i>p</i>-chloro-<i>N</i>-(<i>p</i>-methylbenzylidene)aniline and <i>p</i>-methyl-<i>N</i>-(<i>p</i>-chlorobenzylidene)aniline","Acta Crystallographica Section B","1995","51","2","187","197","10.1107/S0108768194010748","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101278","14.605","0.002","20.738","0.003","15.42","0.002","90","","90","","90","","4670.4","1.1","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","","","","","- H12 O18 Si12 -","- H12 O18 Si12 -","- H96 O144 Si96 -","8","1","CR0477","Törnroos, K. W.; Bürgi, H.-B.; Calzaferri, G.; Bürgy, H.","The crystal and molecular structure of dodecahydridosilasesquioxane, H~12~Si~12~O~18~","Acta Crystallographica Section B","1995","51","2","155","161","10.1107/S0108768194013558","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101279","6.747","0.002","13.418","0.003","8.09","0.002","90","","99.01","0.03","90","","723.36","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H10 N2 O2 -","- C6 H10 N2 O2 -","- C24 H40 N8 O8 -","4","1","HA0135","Louër, D.; Louër, M.; Dzyabchenko, V. A.; Agafonov, V.; Ceolin, R.","Structure of a metastable phase of piracetami from X-ray powder diffraction using the atom–atom potential method","Acta Crystallographica Section B","1995","51","2","182","187","10.1107/S0108768194008840","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101280","11.527","0.006","16.228","0.008","20.45","0.008","90","0.04","90","0.04","90","0.04","3825","3","103","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C13 H21 F11 Sb2 -","- C13 H21 F11 Sb2 -","- C104 H168 F88 Sb16 -","8","1","HU0423","Laube, T.; Schaller, E.","Redetermination of the crystal structure of 3,5,7-trimethyl-1-adamantyl undecafluorodiantimonate(V)","Acta Crystallographica Section B","1995","51","2","177","181","10.1107/S0108768194012644","","","0.71069","MoKa","","0.0574","0.0452","","0.1289","0.1174","","","","0.995","1.034","1.034","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101281","7.242","0.002","7.991","0.003","8.38","0.003","61.98","0.03","63.4","0.03","82.09","0.03","381.2","0.3","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C7 H10 N2 O2 -","- C7 H10 N2 O2 -","- C14 H20 N4 O4 -","2","1","NA0060","Suwinska, K.","Structure and thermochemical properties of some alkyluracils","Acta Crystallographica Section B","1995","51","2","248","254","10.1107/S0108768194008529","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101282","4.107","0.001","9.806","0.001","20.994","0.002","90","","92.97","0.01","90","","844.4","0.2","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H12 N2 O2 -","- C8 H12 N2 O2 -","- C32 H48 N8 O8 -","4","1","NA0060","Suwinska, K.","Structure and thermochemical properties of some alkyluracils","Acta Crystallographica Section B","1995","51","2","248","254","10.1107/S0108768194008529","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101283","10.738","0.001","11.735","0.001","23.056","0.002","90","","90.91","0.02","90","","2904.9","0.4","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H14 N2 O2 -","- C9 H14 N2 O2 -","- C108 H168 N24 O24 -","12","3","NA0060","Suwinska, K.","Structure and thermochemical properties of some alkyluracils","Acta Crystallographica Section B","1995","51","2","248","254","10.1107/S0108768194008529","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2101284","9.441","0.006","12.086","0.004","18.751","0.007","90","","100.53","0.04","90","","2103.5","1.7","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H16 N2 O2 -","- C10 H16 N2 O2 -","- C80 H128 N16 O16 -","8","2","NA0060","Suwinska, K.","Structure and thermochemical properties of some alkyluracils","Acta Crystallographica Section B","1995","51","2","248","254","10.1107/S0108768194008529","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","208377","2020-10-21","18:00:00",""
"2101285","5.152","0.004","14.79","0.003","7.134","0.002","90","","106.14","0.04","90","","522.18","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C11 H14 N2 O3 -","- C11 N2 O3 -","- C22 N4 O6 -","2","1","PA0296","Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A.","Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability","Acta Crystallographica Section B","1995","51","2","197","209","10.1107/S0108768194007391","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101286","5.164","0.002","14.796","0.008","7.108","0.005","90","","105.86","0.03","90","","522.4","0.5","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C11 H14 N2 O3 -","- C11 H14 N2 O3 -","- C22 H28 N4 O6 -","2","1","PA0296","Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A.","Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability","Acta Crystallographica Section B","1995","51","2","197","209","10.1107/S0108768194007391","","neutron","0.8308","neutron","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101287","5.152","0.004","14.79","0.003","7.134","0.002","90","","106.14","0.04","90","","522.18","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C11 H14 N2 O3 -","- C11 N2 O3 -","- C22 N4 O6 -","2","1","PA0296","Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A.","Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability","Acta Crystallographica Section B","1995","51","2","197","209","10.1107/S0108768194007391","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101288","12.88","0.004","13.916","0.003","15.059","0.001","90","","90","","90.13","","2699.1","1","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","","","- C5 H30 Bi2 Cl11 N5 -","- C5 Bi2 Cl11 N5 -","- C20 Bi8 Cl44 N20 -","4","2","PA9295","Carpentier, P.; Lefebvre, J.; Jakubas, R.","Structure of pentakis(methylammonium) undecachlorodibismuthate(III), [NH~3~(CH~3~)]~5~Bi~2~Cl~11~, at 130 K and mechanism of the phase transitions","Acta Crystallographica Section B","1995","51","2","167","174","10.1107/S0108768194001564","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","205903","2020-10-21","18:00:00",""
"2101289","23.9","","15.6","","3.8","","90","","90","","90","","1416.79","","","","","","","","","","","","","3","P 1","P 1","1","","","","- C56 H88 S4 -","- C56 S4 -","- C56 S4 -","1","1","SE0143","Luzny, W.","X-ray diffraction and computer modelling study of the structure and conformation of poly(3-decylthiophene)","Acta Crystallographica Section B","1995","51","2","255","260","10.1107/S0108768194007986","","","1.54184","Cu","","","","","","","","","","","","","","","","warnings","has coordinates","278201","2022-09-27","00:27:37",""
"2101290","26.639","0.004","16.667","0.002","10.538","0.002","90","","90","","90","","4678.8","1.3","","","","","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C36 H52 Cl6 In N3 O14 -","- C40 H53 Cl6 In N3 O14 -","- C160 H212 Cl24 In4 N12 O56 -","4","0.5","SE0148","Spengler, R.; Lange, J.; Zimmermann, H.; Burzlaff, H.; Veltsistas, P. G.; Karayannis, M. I.","Structure of C~36~H~52~Cl~6~InN~3~O~14~","Acta Crystallographica Section B","1995","51","2","174","177","10.1107/S010876819400563X","","","0.70926","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101291","5.8999","0.0008","7.8433","0.0012","15.685","0.004","90","","90","","90","","725.8","0.2","95","2","95","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","SE0154","Kouwijzer, M. L. C. E.; van Eijck, B. P.; Kooijman, H.; Kroon, J.","An extension of the <i>GROMOS</i> force field for carbohydrates, resulting in improvement of the crystal structure determination of α-<small>D</small>-galactose","Acta Crystallographica Section B","1995","51","2","209","220","10.1107/S0108768194011262","","","1.54184","CuKa","","0.0611","0.059","","0.1649","0.1634","","","","1.121","1.138","1.138","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101292","6.5949","0.0011","9.014","0.002","12.72","0.002","90","","90","","90","","756.2","0.2","95","2","95","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","SE0154","Kouwijzer, M. L. C. E.; van Eijck, B. P.; Kooijman, H.; Kroon, J.","An extension of the <i>GROMOS</i> force field for carbohydrates, resulting in improvement of the crystal structure determination of α-<small>D</small>-galactose","Acta Crystallographica Section B","1995","51","2","209","220","10.1107/S0108768194011262","","","0.71073","MoKa","","0.0549","0.0476","","0.1324","0.1286","","","","1.078","1.097","1.097","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101293","11.843","0.001","7.751","0.001","12.374","0.002","90","","95.11","0.01","90","","1131.4","0.3","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- Cl6 N2 O2 P2 S -","- Cl6 N2 O2 P2 S -","- Cl24 N8 O8 P8 S4 -","4","1","SE0160","Belaj, F.","Structure and thermal motion of sulfonylbis(phosphorimidic trichloride), So~2~(NPCl~3~)~2~ at 100 K","Acta Crystallographica Section B","1995","51","2","161","166","10.1107/S0108768194011250","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101294","8.358","0.0011","13.8976","0.0017","15.5915","0.0012","90","","90","","90","","1811","0.4","293","","293","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","4-Biphenyldiphenylmethanol","4-Biphenyldiphenylmethanol","","- C25 H20 O -","- C25 H20 O -","- C100 H80 O4 -","4","1","AB0331","Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.","Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol","Acta Crystallographica Section B","1995","51","3","367","377","10.1107/S0108768194013984","","","0.71069","MolybdenumKα","","0.095","0.032","","0.048","0.04","","","","","1.09","1.09","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101295","8.1899","0.0008","14.855","0.002","11.6069","0.0015","90","","96.344","0.008","90","","1403.5","0.3","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Diphenyl(2-pyridyl)methanol","Diphenyl(2-pyridyl)methanol","","- C18 H15 N O -","- C18 H15 N O -","- C72 H60 N4 O4 -","4","1","AB0331","Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.","Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol","Acta Crystallographica Section B","1995","51","3","367","377","10.1107/S0108768194013984","","","0.71069","MolybdenumKα","","0.172","0.049","","0.074","0.058","","","","","1.46","1.46","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101296","5.9794","0.0012","9.953","0.003","26.42","0.003","90","","91.365","0.012","90","","1571.9","0.6","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","1,1,3-triphenylpropyn-1-ol","1,1,3-triphenylpropyn-1-ol","","- C21 H16 O -","- C21 H16 O -","- C84 H64 O4 -","4","1","AB0331","Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.","Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol","Acta Crystallographica Section B","1995","51","3","367","377","10.1107/S0108768194013984","","","0.71069","MolybdenumKα","","0.1767","0.0385","","0.0863","0.0689","","","","0.803","1.172","1.172","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101297","13.9232","0.0017","13.9232","0.0017","12.02","0.0019","90","","90","","120","","2018","0.5","293","","293","","","","","","","","","3","P 3 1 c","P 3 -2c","159","2-Methyl-1,1-diphenylpropan-1-ol","2-Methyl-1,1-diphenylpropan-1-ol","","- C16 H18 O -","- C16 H18 O -","- C96 H108 O6 -","6","1","AB0331","Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.","Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol","Acta Crystallographica Section B","1995","51","3","367","377","10.1107/S0108768194013984","","","0.71069","MolybdenumKα","","0.081","0.031","","0.051","0.04","","","","","1.13","1.13","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101298","26.113","0.003","26.113","0.003","9.788","0.003","90","","90","","120","","5780","2","293","","293","","","","","","","","","4","R -3 :H","-R 3","148","Bis(pentafluorophenyl)methanol","Bis(pentafluorophenyl)methanol","","- C13 H2 F10 O -","- C13 H2 F10 O -","- C234 H36 F180 O18 -","18","1","AB0331","Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.","Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol","Acta Crystallographica Section B","1995","51","3","367","377","10.1107/S0108768194013984","","","0.71069","MolybdenumKα","","0.1157","0.0675","","0.2376","0.2136","","","","1.093","1.443","1.443","","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2101299","26.006","0.004","26.006","0.004","9.5941","0.0011","90","","90","","120","","5619.3","1.4","173","","173","","","","","","","","","4","R -3 :H","-R 3","148","Bis(pentafluorophenyl)methanol","Bis(pentafluorophenyl)methanol","","- C13 H2 F10 O -","- C13 H2 F10 O -","- C234 H36 F180 O18 -","18","1","AB0331","Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.","Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol","Acta Crystallographica Section B","1995","51","3","367","377","10.1107/S0108768194013984","","","0.71069","MolybdenumKα","","0.1431","0.0724","","0.2084","0.1617","","","","1.027","1.137","1.137","","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2101300","5.13","0.001","18.65","0.005","21.168","0.006","90","","90","","90","","2025.2","0.9","293","","293","","","","","","","","","3","P 2 21 21","P 2bc 2","18","Diphenylmethanol","Diphenylmethanol","","- C13 H12 O -","- C13 H12 O -","- C104 H96 O8 -","8","2","AB0331","Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.","Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol","Acta Crystallographica Section B","1995","51","3","367","377","10.1107/S0108768194013984","","","0.71069","MolybdenumKα","","0.066","0.035","","0.056","0.052","","","","","1.61","1.61","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101301","15.301","0.002","5.7117","0.0008","11.2462","0.0013","90","","110.873","0.01","90","","918.4","0.2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C9 H9 Cl O3 -","- C9 H9 Cl O3 -","- C36 H36 Cl4 O12 -","4","1","AB0332","Larsen, S.; Marthi, K.","Structures of racemic halogen-substituted 3-hydroxy-3-phenylpropionic acids; relations between spontaneously resolved and racemic compounds","Acta Crystallographica Section B","1995","51","3","338","346","10.1107/S0108768194011663","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101302","15.498","0.003","5.7513","0.0012","11.298","0.002","90","","111.28","0.014","90","","938.4","0.3","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C9 H9 Br O3 -","- C9 H9 Br O3 -","- C36 H36 Br4 O12 -","4","1","AB0332","Larsen, S.; Marthi, K.","Structures of racemic halogen-substituted 3-hydroxy-3-phenylpropionic acids; relations between spontaneously resolved and racemic compounds","Acta Crystallographica Section B","1995","51","3","338","346","10.1107/S0108768194011663","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101303","5.431","0.001","7.546","0.001","12.095","0.002","90","","93.42","0.01","90","","494.8","0.14","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C7 H16 N2 O4 -","- C7 H16 N2 O4 -","- C14 H32 N4 O8 -","2","1","AS0672","Suresh, S.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXVIII. Recurrence of characteristic aggregation and interaction patterns in the crystal structures of <small>DL</small>- and <small>L</small>-lysine formate","Acta Crystallographica Section B","1995","51","3","353","358","10.1107/S0108768194013546","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101304","10.205","0.002","11.152","0.002","8.481","0.001","90","","97.51","0.01","90","","956.9","0.3","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C7 H16 N2 O4 -","- C7 H16 N2 O4 -","- C28 H64 N8 O16 -","4","1","AS0672","Suresh, S.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXVIII. Recurrence of characteristic aggregation and interaction patterns in the crystal structures of <small>DL</small>- and <small>L</small>-lysine formate","Acta Crystallographica Section B","1995","51","3","353","358","10.1107/S0108768194013546","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101305","13.619","0.009","5.232","0.002","6.062","0.003","90","","97.56","0.04","90","","428.2","0.4","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C9 H11 N O4 -","- C9 H11 N O4 -","- C18 H22 N2 O8 -","2","1","CR0467","Howard, S. T.; Hursthouse, M. B.; Lehmann, C. W.; Poyner, E. A.","Experimental and theoretical determination of electronic properties in <small>L</small>-dopa","Acta Crystallographica Section B","1995","51","3","328","337","10.1107/S0108768194011407","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101306","8.458","","9.234","","5.07","","90","","90","","90","","395.973","","","","","","","","","","","","","3","A m a 2","A 2 -2a","","","","","- Al2 O4 Pb -","- Al4 O8 Pb2 -","- Al8 O16 Pb4 -","2","0.25","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101307","8.575","","9.424","","5.22","","90","","90","","90","","421.832","","","","","","","","","","","","","3","A m a 2","A 2 -2a","","","","","- Ga2 O4 Pb -","- Ga4 O8 Pb2 -","- Ga8 O16 Pb4 -","2","0.25","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101308","22.869","","13.198","","26.775","","90","","107.96","","90","","7687.58","","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","","","","","- C45 H86 Br10 In4 N4 Ni6 O11 -","- C45 H86 Br10 In4 N4 Ni6 O11 -","- C180 H344 Br40 In16 N16 Ni24 O44 -","4","0.5","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","191866","2020-10-21","18:00:00",""
"2101309","11.427","","19.832","","13.674","","89.99","","101.36","","89.99","","3038.1","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","","","","","- H9.5 K2.5 O26 Pt W6 -","- K6 O48 Pt W12 -","- K24 O192 Pt4 W48 -","4","0.5","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101310","7.217","0.001","7.217","0.001","34.553","0.007","90","","90","","90","","1799.7","0.5","","","","","","","","","","","","5","P 43 21 2","P 41n 2abw","","","","","- C14 H26 Cu N2 O9 -","- C14 H32 Cu N2 O10 -","- C56 H128 Cu4 N8 O40 -","4","0.5","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101311","12.717","","12.206","","7.717","","90","","90","","90","","1197.86","","","","","","","","","","","","","5","A m a 2","A 2 -2a","","","","","- C6 H16 Co N5 O7 -","- C6 H16 Co N5 O7 -","- C24 H64 Co4 N20 O28 -","4","0.5","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101312","25.735","0.006","11.124","0.003","11.461","0.003","90","","90","","90","","3281","1.5","","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C6 H10 Cl2 N3 Ni O14 -","- C22 H48 N8 Ni2 O24 -","- C88 H192 N32 Ni8 O96 -","4","0.5","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101313","9.5452","0.0008","19.459","0.002","7.6611","0.0008","90","","90.758","0.008","90","","1422.8","0.2","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- Ba2 H24 O28 P8 Pt2 -","- Ba2 O28 P8 Pt2 -","- Ba4 O56 P16 Pt4 -","2","0.5","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101314","7.886","0.004","19.278","0.008","7.869","0.004","90","","112.8","0.1","90","","1102.8","1.2","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- Ba3 P4 Sn2 -","- Ba3 P4 Sn2 -","- Ba12 P16 Sn8 -","4","1","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101315","10.593","0.001","12.454","0.001","7.923","0.001","102.64","0.01","107.4","0.01","83.68","0.01","972.12","0.18","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H25 Cu N3 O16 -","- C14 Cu N3 O10 -","- C28 Cu2 N6 O20 -","2","1","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101316","7.261","","7.261","","110.58","","90","","90","","120","","5048.94","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","","","","","- Cs6 O36 W11 -","- Cs6 O36 W11 -","- Cs36 O216 W66 -","6","0.166667","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101317","37.097","","37.097","","37.097","","90","","90","","90","","51052.4","","","","","","","","","","","","","3","R -3 cr {rhombohedral axes}","-P 3* 2n","","","","","- Cs6 O36 W11 -","- Cs18 O36 W18 -","- Cs36 O72 W36 -","2","","CR0484","Marsh, R. E.; Bernal, I.","More space-group changes","Acta Crystallographica Section B","1995","51","3","300","307","10.1107/S0108768194011857","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101318","5.7704","0.0003","10.0712","0.0009","7.4776","0.0004","90","","90","","90","","434.56","0.05","296","","296","","","","","","","","","3","P m c n","-P 2n 2a","62","","Dipotassium sulfate","","- K2 O4 S -","- K2 O4 S -","- K8 O16 S4 -","4","0.5","OH0048","Ojima, K.; Nishihata, Y.; Sawada, A.","Structure of potassium sulfate at temperatures from 296 K down to 15 K","Acta Crystallographica, Section B: Structural Science","1995","51","3","287","293","10.1107/S0108768194013327","","","0.70926","Mo","","0.036","","","","","","","","","","","","","","","has coordinates","209648","2020-10-21","18:00:00",""
"2101319","5.7503","0.0004","10.0395","0.0006","7.4513","0.0007","90","","90","","90","","430.16","0.06","200","","200","","","","","","","","","3","P m c n","-P 2n 2a","62","","Dipotassium sulfate","","- K2 O4 S -","- K2 O4 S -","- K8 O16 S4 -","4","0.5","OH0048","Ojima, K.; Nishihata, Y.; Sawada, A.","Structure of potassium sulfate at temperatures from 296 K down to 15 K","Acta Crystallographica, Section B: Structural Science","1995","51","3","287","293","10.1107/S0108768194013327","","","0.70926","Mo","","0.029","","","","","","","","","","","","","","","has coordinates","209647","2020-10-21","18:00:00",""
"2101320","5.7303","0.0006","10.01","0.001","7.4291","0.0006","90","","90","","90","","426.14","0.07","100","","100","","","","","","","","","3","P m c n","-P 2n 2a","62","","Dipotassium sulfate","","- K2 O4 S -","- K2 O4 S -","- K8 O16 S4 -","4","0.5","OH0048","Ojima, K.; Nishihata, Y.; Sawada, A.","Structure of potassium sulfate at temperatures from 296 K down to 15 K","Acta Crystallographica, Section B: Structural Science","1995","51","3","287","293","10.1107/S0108768194013327","","","0.70926","Mo","","0.029","","","","","","","","","","","","","","","has coordinates","209647","2020-10-21","18:00:00",""
"2101321","5.7224","0.0005","10","0.001","7.4226","0.0006","90","","90","","90","","424.73","0.07","50","","50","","","","","","","","","3","P m c n","-P 2n 2a","62","","Dipotassium sulfate","","- K2 O4 S -","- K2 O4 S -","- K8 O16 S4 -","4","0.5","OH0048","Ojima, K.; Nishihata, Y.; Sawada, A.","Structure of potassium sulfate at temperatures from 296 K down to 15 K","Acta Crystallographica, Section B: Structural Science","1995","51","3","287","293","10.1107/S0108768194013327","","","0.70926","Mo","","0.022","","","","","","","","","","","","","","","has coordinates","209647","2020-10-21","18:00:00",""
"2101322","5.7226","0.0004","9.9985","0.0004","7.4218","0.0004","90","","90","","90","","424.66","0.04","15","","15","","","","","","","","","3","P m c n","-P 2n 2a","62","","Dipotassium sulfate","","- K2 O4 S -","- K2 O4 S -","- K8 O16 S4 -","4","0.5","OH0048","Ojima, K.; Nishihata, Y.; Sawada, A.","Structure of potassium sulfate at temperatures from 296 K down to 15 K","Acta Crystallographica, Section B: Structural Science","1995","51","3","287","293","10.1107/S0108768194013327","","","0.70926","Mo","","0.025","","","","","","","","","","","","","","","has coordinates","209647","2020-10-21","18:00:00",""
"2101323","10.479","0.001","15.751","0.001","19.177","0.001","90","","110.2","0.01","90","","2970.6","0.4","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C30 H42 Ag N3 O8 -","- C30 H40 Ag N4 O10 -","- C120 H160 Ag4 N16 O40 -","4","1","PA0297","Andrianatoandro, H.; Barrans, Y.; Marsau, P.; Desvergne, J.-P.; Fages, F.; Bouas-Laurent, H.","Two 9,10-anthracenocryptand silver(I) nitrate complexes. Fluorescence modulated by Ag^+^ as a function of the geometry of the complex","Acta Crystallographica Section B","1995","51","3","293","300","10.1107/S0108768194011572","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101324","34.545","0.001","10.035","0.001","38.188","0.002","90","","98.83","0.01","90","","13081.3","1.6","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- C32 H45 Ag N3 O7.5 -","- C32 H44 Ag N3 O8 -","- C512 H704 Ag16 N48 O128 -","16","2","PA0297","Andrianatoandro, H.; Barrans, Y.; Marsau, P.; Desvergne, J.-P.; Fages, F.; Bouas-Laurent, H.","Two 9,10-anthracenocryptand silver(I) nitrate complexes. Fluorescence modulated by Ag^+^ as a function of the geometry of the complex","Acta Crystallographica Section B","1995","51","3","293","300","10.1107/S0108768194011572","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101325","20.23","0.006","18.921","0.005","8.205","0.003","90","","90","","90","","3140.6","1.7","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C31 H23 Cl O13 -","- C31 H22 Cl O13 -","- C124 H88 Cl4 O52 -","4","1","PA0299","Prangé, T.; Neuman, A.; Milat, M.-L.; Blein, J. P.","The yellow toxins produced by <i>Cercospora beticola</i>. V. Structure of beticolins 2 and 4","Acta Crystallographica Section B","1995","51","3","308","314","10.1107/S0108768194006063","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2101326","20.585","0.005","18.721","0.004","8.206","0.003","90","","90","","90","","3162.4","1.5","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C31 H23 Cl O14 -","- C31 H13 Cl O14 -","- C124 H52 Cl4 O56 -","4","1","PA0299","Prangé, T.; Neuman, A.; Milat, M.-L.; Blein, J. P.","The yellow toxins produced by <i>Cercospora beticola</i>. V. Structure of beticolins 2 and 4","Acta Crystallographica Section B","1995","51","3","308","314","10.1107/S0108768194006063","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101327","10.3796","0.0005","14.5809","0.0005","17.1521","0.0009","105.225","0.003","96.14","0.005","90.248","0.003","2489","0.2","","","","","","","","","","","","4","P 1","P 1","1","","","","- C46 H80 N4 O14 -","- C46 N4 O14 -","- C92 N8 O28 -","2","2","SE0165","Sheldrick, G. M.; Kojić-Prodić, B.; Banić, Z.; Kobrehel, G.; Kujundzić, N.","Structure of 9-deoxo-9a-<i>N</i>-[<i>N</i>'-(4-pyridyl)-carbamoyl]-9a-aza-9a-homoerythromycin A and conformational analysis of analogous 9a-aza 15-membered azalides in the solid state","Acta Crystallographica Section B","1995","51","3","358","366","10.1107/S0108768194012796","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278201","2022-09-27","00:27:37",""
"2101328","2.2853","0.0003","2.2853","0.0003","3.5842","0.0002","90","","90","","120","","16.211","0.003","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- B17 Be N2 -","- B17 Be N2 -","- B34 Be2 N4 -","2","0.0833333","AB0327","Iversen, B. B.; Larsen, F. K.; Souhassou, M.; Takata, M.","Experimental evidence for the existence of non-nuclear maxima in the electron-density distribution of metallic beryllium. A comparative study of the maximum entropy method and the multipole refinement method","Acta Crystallographica Section B","1995","51","4","580","591","10.1107/S0108768194010360","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101329","9.048","0.0009","12.6658","0.0013","9.6516","0.0008","90","","94.344","0.007","90","","1102.9","0.18","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","HR0026","Destro, R.; Merati, F.","Bond lengths, and beyond","Acta Crystallographica Section B","1995","51","4","559","570","10.1107/S0108768195005088","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101330","28.9","0.002","8.747","0.003","7.585","0.001","90","","90","","90","","1917.4","0.7","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C16 H24 Br2 N2 O3 -","- C16 H24 Br2 N2 O3 -","- C64 H96 Br8 N8 O12 -","4","1","AB0336","Stensland, B.; Csöregh, I.; Högberg, T.","Conformation of the two potential antipsychotic agents (‒)-(<i>S</i>)-3-bromo-5,6-dimethoxy-<i>N</i>-[(1-ethyl-2-pyrrolidinyl)methyl]benzamide, FLB 457, and its 2-hydroxy analogue, FLB 463","Acta Crystallographica Section B","1995","51","5","847","856","10.1107/S0108768195001790","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101331","15.264","0.005","8.087","0.004","8.541","0.003","90","","93.44","0.05","90","","1052.4","0.7","","","","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C17 H27 Br N2 O7 S -","- C17 H27 Br N2 O7 S -","- C34 H54 Br2 N4 O14 S2 -","2","1","AB0336","Stensland, B.; Csöregh, I.; Högberg, T.","Conformation of the two potential antipsychotic agents (‒)-(<i>S</i>)-3-bromo-5,6-dimethoxy-<i>N</i>-[(1-ethyl-2-pyrrolidinyl)methyl]benzamide, FLB 457, and its 2-hydroxy analogue, FLB 463","Acta Crystallographica Section B","1995","51","5","847","856","10.1107/S0108768195001790","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101332","5.549","0.001","5.033","0.001","21.548","0.004","90","","89.22","0.01","90","","601.7","0.2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C7 H7 N O -","- C7 H7 N O -","- C28 H28 N4 O4 -","4","1","BK0008","Ruble, J. R.; Galvao, A.","Electrostatic potentials from charge-density studies of benzamide at 123 K","Acta Crystallographica Section B","1995","51","5","835","838","10.1107/S0108768194014102","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101333","4.0355","0.0001","16.7566","0.0002","10.2335","0.0001","82.49","0.01","81.12","0.01","91.1","0.02","677.3","0.03","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C22 H16 Ag N2 O8 S8 -","- C22 H16 Ag N2 O8 S8 -","- C22 H16 Ag N2 O8 S8 -","1","0.5","BK0014","Li, R.; Petrícek, V.; Cisarova, I.; Coppens, P.","Analysis of the diffraction pattern of a twinned crystal of (3,4;3',4'-bis(ethylenedioxo)-2,2',5,5'-tetrathiafulvalene)~2~.Ag(CN)~2~","Acta Crystallographica Section B","1995","51","5","798","802","10.1107/S0108768194014011","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101334","12.918","0.004","37.899","0.007","8.487","0.002","90","","90","","90","","4155.1","1.8","","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C26 H19 Cl3 Cu F12 S16 -","- C26 H19 Cl3 Cu F12 S16 -","- C104 H76 Cl12 Cu4 F48 S64 -","4","0.5","BK0021","Geiser, U.; Schlueter, J. A.; Williams, J. M.; Naumann, D.; Roy, T.","Anion disorder in the 115–118 K structures of the organic superconductors κ~<i>L~</i>-(BEDT-TTF)~2~Cu(CF~3~)~4~(C~2~H~3~Cl~3~) and κ~<i>L~</i>-(BEDT-TTF)~2~Ag(CF~3~)~4~(C~2~H~3~Cl~3~) [BEDT-TTF=3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalene]","Acta Crystallographica Section B","1995","51","5","789","797","10.1107/S0108768195000401","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101335","12.936","0.004","37.976","0.008","8.526","0.002","90","","90","","90","","4188.5","1.8","","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C26 H19 Ag Cl3 F12 S16 -","- C26 H19 Ag0.5 Cl3 F12 S16 -","- C104 H76 Ag2 Cl12 F48 S64 -","4","0.5","BK0021","Geiser, U.; Schlueter, J. A.; Williams, J. M.; Naumann, D.; Roy, T.","Anion disorder in the 115–118 K structures of the organic superconductors κ~<i>L~</i>-(BEDT-TTF)~2~Cu(CF~3~)~4~(C~2~H~3~Cl~3~) and κ~<i>L~</i>-(BEDT-TTF)~2~Ag(CF~3~)~4~(C~2~H~3~Cl~3~) [BEDT-TTF=3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalene]","Acta Crystallographica Section B","1995","51","5","789","797","10.1107/S0108768195000401","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101336","8.226","0.003","8.393","0.003","13.878","0.006","85.28","0.03","74.54","0.03","87.96","0.03","920.3","0.6","294","1","","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H38 I6 N6 -","- C24 H44 I6 N6 -","- C24 H44 I6 N6 -","1","0.5","BK1013","Bailey, R. D.; Pennington, W. T.","Tetramethylpyrazinium polyiodides","Acta Crystallographica Section B","1995","51","5","810","815","10.1107/S0108768194011778","","","0.71073","MoKα","","","0.0333","","","0.0461","","","","","1.33","1.33","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101337","7.679","0.002","12.52","0.004","10.774","0.003","90","","100.6","0.02","90","","1018.1","0.5","294","1","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C30 H40 I6 N4 O4 -","- C32 H40 I6 N4 O4 -","- C32 H40 I6 N4 O4 -","1","0.25","BK1013","Bailey, R. D.; Pennington, W. T.","Tetramethylpyrazinium polyiodides","Acta Crystallographica Section B","1995","51","5","810","815","10.1107/S0108768194011778","","","0.71073","MoKα","","","0.0859","","","0.0979","","","","","2.69","2.69","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101338","8.206","0.001","9.228","0.002","13.936","0.002","77.76","0.02","85.23","0.01","65.88","0.01","941.3","0.3","294","1","","","","","","","","","","5","P -1","-P 1","2","","","","- C8 H15 I5 N2 O -","- C8 H20 I5 N2 O -","- C16 H40 I10 N4 O2 -","2","1","BK1013","Bailey, R. D.; Pennington, W. T.","Tetramethylpyrazinium polyiodides","Acta Crystallographica Section B","1995","51","5","810","815","10.1107/S0108768194011778","","","0.71073","MoKα","","","0.0482","","","0.063","","","","","1.74","1.74","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101339","16.763","0.001","10.1619","0.0007","21.503","0.002","90","","97.758","0.006","90","","3629.4","0.5","293","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C17 H26 Cl N O3 -","- C17 H26 Cl N O3 -","- C136 H208 Cl8 N8 O24 -","8","2","CR0472","Sui, X.; Codding, P. W.","Structural and molecular modeling study of mono(pyrrolidiniomethyl)phenylacetate antiarrhythmic agents","Acta Crystallographica Section B","1995","51","5","803","810","10.1107/S0108768194014539","","","1.54178","CuKα","","","0.065","","","0.086","","","","","0.977","0.977","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101340","15.684","0.002","6.4228","0.0007","22.249","0.002","90","","109.656","0.009","90","","2110.7","0.4","293","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C22 H26 Cl N O5 -","- C22 H26 Cl N O5 -","- C88 H104 Cl4 N4 O20 -","4","1","CR0472","Sui, X.; Codding, P. W.","Structural and molecular modeling study of mono(pyrrolidiniomethyl)phenylacetate antiarrhythmic agents","Acta Crystallographica Section B","1995","51","5","803","810","10.1107/S0108768194014539","","","1.54178","CuKα","","","0.069","","","0.073","","","","","1.0408","1.0408","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101341","8.3651","0.0003","25.628","0.001","5.589","0.0003","95.447","0.004","106.614","0.004","82.653","0.004","1136.58","0.09","293","","","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H27 N O8 -","- C24 H27 N O8 -","- C48 H54 N2 O16 -","2","1","CR0472","Sui, X.; Codding, P. W.","Structural and molecular modeling study of mono(pyrrolidiniomethyl)phenylacetate antiarrhythmic agents","Acta Crystallographica Section B","1995","51","5","803","810","10.1107/S0108768194014539","","","1.54178","CuKα","","","0.055","","","0.059","","","","","1.0886","1.0886","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101342","5.779","0.009","4.826","0.004","11.61","0.04","90","","95.26","0.18","90","","322.4","1.3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- H3 O4 P -","- H3 O4 P -","- H12 O16 P4 -","4","1","CR0475","Moss, G. R.; Souhassou, M.; Blessing, R. H.; Espinosa, E.; Lecomte, C.","Computational studies of crystalline H~3~PO~4~","Acta Crystallographica Section B","1995","51","5","650","660","10.1107/S0108768194012851","","neutron","1.45","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101343","5.7572","0.0013","4.831","0.0017","11.574","0.002","90","","95.274","0.012","90","","320.55","0.15","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- H3 O4 P -","- H3 O4 P -","- H12 O16 P4 -","4","1","CR0476","Souhassou, M.; Espinosa, E.; Lecomte, C.; Blessing, R. H.","Experimental electron density in crystalline H~3~PO~4~","Acta Crystallographica Section B","1995","51","5","661","668","10.1107/S0108768194014643","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101344","11.1098","0.0011","6.3894","0.0009","4.8281","0.0005","90","","90","","90","","342.72","0.07","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca Mg O4 Si -","- Ca Mg O4 Si -","- Ca4 Mg4 O16 Si4 -","4","0.5","CR0482","Pilati, T.; Demartin, F.; Gramaccioli, C. M.","Thermal parameters for minerals of the olivine group: their implication on vibrational spectra, thermodynamic functions and transferable force fields","Acta Crystallographica Section B","1995","51","5","721","733","10.1107/S0108768194014382","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101345","13.501","0.001","14.845","0.001","8.519","0.0006","102.21","0.01","98.68","0.01","68.7","0.01","1549.6","0.2","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C38 H31 O5 P -","- C38 H31 O5 P -","- C76 H62 O10 P2 -","2","1","CR0486","Jones, R.; Liu, Z.; Scheffer, J. R.; Trotter, J.","Crystal structures and photochemistry of triphenylphosphine oxide complexes of ethyl hydrogen 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1995","51","5","888","892","10.1107/S0108768195000899","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101346","8.546","0.002","28.164","0.005","14.368","0.002","90","","98.81","0.02","90","","3417.4","1.1","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C41.5 H35 O5 P -","- C41.5 H31 O5 P -","- C166 H124 O20 P4 -","4","1","CR0486","Jones, R.; Liu, Z.; Scheffer, J. R.; Trotter, J.","Crystal structures and photochemistry of triphenylphosphine oxide complexes of ethyl hydrogen 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate","Acta Crystallographica Section B","1995","51","5","888","892","10.1107/S0108768195000899","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101347","7.944","0.0004","5.6866","0.0003","11.4059","0.0005","90","","90","","90","","515.3","0.1","","","","","","","","","","","","4","P m c n","-P 2n -21","","","","","- Mg O6 Pb2 W -","- Mg O6 Pb2 W -","- Mg4 O24 Pb8 W4 -","4","0.5","DU0393","Baldinozzi, G.; Sciau, Ph.; Pinot, M.; Grebille, D.","Crystal structure of the antiferroelectric perovskite Pb~2~MgWO~6~","Acta Crystallographica Section B","1995","51","5","668","673","10.1107/S0108768194014047","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101348","7.9041","0.0003","5.7035","0.0002","11.4442","0.0004","90","","90","","90","","515.9","0.1","","","","","","","","","","","","4","P m c n","-P 2n -21","","","","","- Mg O6 Pb2 W -","- Mg O6 Pb2 W -","- Mg4 O24 Pb8 W4 -","4","0.5","DU0393","Baldinozzi, G.; Sciau, Ph.; Pinot, M.; Grebille, D.","Crystal structure of the antiferroelectric perovskite Pb~2~MgWO~6~","Acta Crystallographica Section B","1995","51","5","668","673","10.1107/S0108768194014047","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101349","10.468","0.002","15.247","0.001","8.385","0.001","90","","90","","90","","1338.3","0.3","","","","","","","","","","","","4","I b m m","-I 2ab -2ab","","","","","- Na3 O15 Si6 Y -","- Na4 O15 Si6 Y -","- Na16 O60 Si24 Y4 -","4","0.25","DU0394","Haile, S. M.; Maier, J.; Wuensch, B. J.; Laudise, R. A.","Structure of Na~3~YSi~6~O~15~ ‒ a unique silicate based on discrete Si~6~O~15~ units, and a possible fast-ion conductor","Acta Crystallographica Section B","1995","51","5","673","680","10.1107/S0108768194014096","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101350","7.686","0.001","8.113","0.002","24.249","0.006","90","","99.96","0.02","90","","1489.3","0.6","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H19 I O4 -","- C14 I O4 -","- C56 I4 O16 -","4","1","DU0397","Le Texier, L.; Favre, E.; Godfroid, J.-J.; Halut-Desportes, S.","Structure of 5-(3,4,5-trimethoxyphenyl)-2-iodomethyltetrahydrofuran: a precursor of acetylcholinesterase inhibitors with platelet-activating factor antagonistic activity","Acta Crystallographica Section B","1995","51","5","863","867","10.1107/S0108768195000541","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101351","19.546","0.003","7.8798","0.001","9.1854","0.0017","90","","100.536","0.014","90","","1390.9","0.4","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- Cs3 H4 O12 P S2 -","- Cs3 O12 P S2 -","- Cs12 O48 P4 S8 -","4","1","DU0399","Haile, S. M.; Kreuer, K.-D.; Maier, J.","Structure of Cs~3~(HSO~4~)~2~(H~2~PO~4~) – a new compound with a superprotonic phase transition","Acta Crystallographica Section B","1995","51","5","680","687","10.1107/S0108768195005684","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101352","8.317","0.002","17.435","0.003","20.011","0.004","90","","90.43","0.03","90","","2901.7","1","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C16 H22 N2 -","- C16 H22 N2 -","- C128 H176 N16 -","8","4","GR0375","Sheikh-Ali, B. M.; Rapta, M.; Jameson, G. B.; Weiss, R. G.","Molecular conformations and crystal packing properties of five 4-alkyl-<i>N</i>-(4-cyanophenyl)piperidines by X-ray diffraction: a surprising dependence upon alkyl chain length","Acta Crystallographica Section B","1995","51","5","823","835","10.1107/S0108768194013054","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","206196","2020-10-21","18:00:00",""
"2101353","9.065","0.002","9.75","0.002","35.191","0.007","90","","97.1","0.03","90","","3086.5","1.1","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C17 H24 N2 -","- C17 H24 N2 -","- C136 H192 N16 -","8","2","GR0375","Sheikh-Ali, B. M.; Rapta, M.; Jameson, G. B.; Weiss, R. G.","Molecular conformations and crystal packing properties of five 4-alkyl-<i>N</i>-(4-cyanophenyl)piperidines by X-ray diffraction: a surprising dependence upon alkyl chain length","Acta Crystallographica Section B","1995","51","5","823","835","10.1107/S0108768194013054","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101354","6.369","0.003","9.071","0.003","14.682","0.004","106.69","0.02","93.69","0.03","93.33","0.03","808.2","0.5","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C18 H26 N2 -","- C18 H26 N2 -","- C36 H52 N4 -","2","1","GR0375","Sheikh-Ali, B. M.; Rapta, M.; Jameson, G. B.; Weiss, R. G.","Molecular conformations and crystal packing properties of five 4-alkyl-<i>N</i>-(4-cyanophenyl)piperidines by X-ray diffraction: a surprising dependence upon alkyl chain length","Acta Crystallographica Section B","1995","51","5","823","835","10.1107/S0108768194013054","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101355","11.061","0.001","15.69","0.003","21.641","0.003","106.06","0.01","101.27","0.01","100.13","0.01","3432.6","0.9","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C19 H28 N2 -","- C19 H28 N2 -","- C152 H224 N16 -","8","4","GR0375","Sheikh-Ali, B. M.; Rapta, M.; Jameson, G. B.; Weiss, R. G.","Molecular conformations and crystal packing properties of five 4-alkyl-<i>N</i>-(4-cyanophenyl)piperidines by X-ray diffraction: a surprising dependence upon alkyl chain length","Acta Crystallographica Section B","1995","51","5","823","835","10.1107/S0108768194013054","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101356","12.331","0.002","11.086","0.002","13.929","0.003","90","","102.74","0.03","90","","1857.2","0.6","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C20 H30 N2 -","- C22 H39 N2 -","- C88 H156 N8 -","4","1","GR0375","Sheikh-Ali, B. M.; Rapta, M.; Jameson, G. B.; Weiss, R. G.","Molecular conformations and crystal packing properties of five 4-alkyl-<i>N</i>-(4-cyanophenyl)piperidines by X-ray diffraction: a surprising dependence upon alkyl chain length","Acta Crystallographica Section B","1995","51","5","823","835","10.1107/S0108768194013054","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101357","24.62","0.01","6.091","0.001","7.476","0.002","90","","100.14","0.03","90","","1103.6","0.6","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","","","","","- C13 H8 Cl2 O -","- C13 H8 Cl2 O -","- C52 H32 Cl8 O4 -","4","0.5","HR0007","Zúñiga, F. J.; Criado, A.","Structure at 140 K, lattice dynamics and phase transition of 4,4'-dichlorobenzophenone","Acta Crystallographica Section B","1995","51","5","880","888","10.1107/S0108768194014321","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101358","11.64","0.003","9.257","0.002","12.103","0.004","90","","114.83","0.01","90","","1183.6","0.6","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C31 H23 N O2 -","- C31 H23 N O2 -","- C62 H46 N2 O4 -","2","1","HR0011","Toda, F.; Tanaka, K.; Stein, Z.; Goldberg, I.","Structure, solid-state photochemistry and reactivity in asymmetric synthesis of 3,4-bis(diphenylmethylene)-<i>N</i>-methylsuccinimide","Acta Crystallographica Section B","1995","51","5","856","863","10.1107/S0108768194014540","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101359","9.964","0.001","20.181","0.003","11.622","0.003","90","","90","","90","","2337","0.7","","","","","","","","","","","","4","P b c n","-P 2n 2ab","","","","","- C31 H23 N O2 -","- C31 H26 N O2 -","- C124 H104 N4 O8 -","4","0.5","HR0011","Toda, F.; Tanaka, K.; Stein, Z.; Goldberg, I.","Structure, solid-state photochemistry and reactivity in asymmetric synthesis of 3,4-bis(diphenylmethylene)-<i>N</i>-methylsuccinimide","Acta Crystallographica Section B","1995","51","5","856","863","10.1107/S0108768194014540","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101360","9.485","0.003","11.014","0.002","22.945","0.003","90","","98.62","0.02","90","","2369.9","0.9","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C31 H23 N O2 -","- C31 H23 N O2 -","- C124 H92 N4 O8 -","4","1","HR0011","Toda, F.; Tanaka, K.; Stein, Z.; Goldberg, I.","Structure, solid-state photochemistry and reactivity in asymmetric synthesis of 3,4-bis(diphenylmethylene)-<i>N</i>-methylsuccinimide","Acta Crystallographica Section B","1995","51","5","856","863","10.1107/S0108768194014540","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101361","6.0173","0.001","6.0173","0.001","8.267","0.003","90","","90","","90","","299.33","0.13","","","","","","","","","","","","3","I -4","I -4","","","","","- C5 H12 O4 -","- C5 H12 O4 -","- C10 H24 O8 -","2","0.25","HR0019","Katrusiak, A.","High-pressure X-ray diffraction study of pentaerythritol","Acta Crystallographica Section B","1995","51","5","873","879","10.1107/S010876819500098X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101362","6.5441","0.0013","11.7173","0.0015","16.4251","0.0017","92.092","0.011","95.343","0.016","94.67","0.02","1248.6","0.3","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C28.5 H13 Cl Co N4 S4 -","- C29 H12 Cl Co N4 S4 -","- C58 H24 Cl2 Co2 N8 S8 -","2","1","JS0010","Lam, E. J. W.; Beurskens, P. T.; Smits, J. M. M.; van Smaalen, S.; de Boer, J. L.; Fan, H.-F.","Determination of the incommensurately modulated structure of (perylene)Co(mnt)~2~(CH~2~Cl~2~)~0.5~ by direct methods","Acta Crystallographica Section B","1995","51","5","779","789","10.1107/S0108768194014345","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101363","9.278","0.002","9.278","0.002","9.195","0.002","90","","90","","120","","685.5","0.3","","","","","","","","","","","","6","P 6/m c c","-P 6 2c","","","","","- Al2 Be3 H2 Na O19 Si6 -","- Al2 Be3 H14 Na O19 Si6 -","- Al4 Be6 H28 Na2 O38 Si12 -","2","0.0833333","NA0059","Artioli, G.; Rinaldi, R.; Wilson, C. C.; Zanazzi, P. F.","Single-crystal pulsed neutron diffraction of a highly hydrous beryl","Acta Crystallographica Section B","1995","51","5","733","737","10.1107/S0108768194014631","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101364","12.375","0.001","12.375","0.001","12.375","0.001","90","","90","","90","","1895.1","0.3","","","","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Fe5 O12 Y3 -","- Fe5 O12 Y3 -","- Fe40 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101365","12.36","0.001","12.36","0.001","12.36","0.001","90","","90","","90","","1888.2","0.3","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Fe4 Ga O12 Y3 -","- Fe5 Ga3 O12 Y3 -","- Fe40 Ga24 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101366","12.351","0.001","12.351","0.001","12.351","0.001","90","","90","","90","","1884.1","0.3","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Fe3.4 Ga1.6 O12 Y3 -","- Fe5 Ga3 O12 Y3 -","- Fe40 Ga24 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101367","12.342","0.001","12.342","0.001","12.342","0.001","90","","90","","90","","1880","0.3","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Fe3 Ga2 O12 Y3 -","- Fe5 Ga5 O12 Y3 -","- Fe40 Ga40 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101368","12.333","0.001","12.333","0.001","12.333","0.001","90","","90","","90","","1875.9","0.3","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Fe2.5 Ga2.5 O12 Y3 -","- Fe5 Ga5 O12 Y3 -","- Fe40 Ga40 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101369","12.317","0.001","12.317","0.001","12.317","0.001","90","","90","","90","","1868.6","0.3","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Fe2 Ga3 O12 Y3 -","- Fe4 Ga6 O12 Y3 -","- Fe32 Ga48 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101370","12.312","0.002","12.312","0.002","12.312","0.002","90","","90","","90","","1866.3","0.5","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Fe1.4 Ga3.6 O12 Y3 -","- Fe5 Ga5 O12 Y3 -","- Fe40 Ga40 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101371","12.302","0.001","12.302","0.001","12.302","0.001","90","","90","","90","","1861.8","0.3","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Fe1.2 Ga3.8 O12 Y3 -","- Fe5 Ga5 O12 Y3 -","- Fe40 Ga40 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101372","12.289","0.001","12.289","0.001","12.289","0.001","90","","90","","90","","1855.9","0.3","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Fe0.4 Ga4.6 O12 Y3 -","- Fe4 Ga6 O12 Y3 -","- Fe32 Ga48 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101373","12.273","0.001","12.273","0.001","12.273","0.001","90","","90","","90","","1848.6","0.3","","","","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Ga5 O12 Y3 -","- Ga5 O12 Y3 -","- Ga40 O96 Y24 -","8","0.0833333","OH0041","Nakatsuka, A.; Yoshiasa, A.; Takeno, S.","Site preference of cations and structural variation in Y~3~Fe~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) solid solutions with garnet structure","Acta Crystallographica Section B","1995","51","5","737","745","10.1107/S0108768194014813","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","205967","2020-10-21","18:00:00",""
"2101374","7.646","0.003","8.789","0.006","8.827","0.003","59.78","0.04","66.03","0.03","72.69","0.04","465.1","0.4","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C9 H9 Cl3 -","- C9 H9 Cl3 -","- C18 H18 Cl6 -","2","1","PA0298","Tazi, M.; Meinnel, J.; Sanquer, M.; Nusimovici, M.; Tonnard, F.; Carrie, R.","Structure of 1,3,5-trichloro-2,4,6-trimethylbenzene at 150 and 297 K, molecular motion and reorientation","Acta Crystallographica Section B","1995","51","5","838","847","10.1107/S0108768194014394","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101375","7.738","0.006","8.842","0.004","8.88","0.003","59.74","0.03","66.51","0.05","73.06","0.04","478.1","0.5","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C9 H9 Cl3 -","- C9 H9 Cl3 -","- C18 H18 Cl6 -","2","1","PA0298","Tazi, M.; Meinnel, J.; Sanquer, M.; Nusimovici, M.; Tonnard, F.; Carrie, R.","Structure of 1,3,5-trichloro-2,4,6-trimethylbenzene at 150 and 297 K, molecular motion and reorientation","Acta Crystallographica Section B","1995","51","5","838","847","10.1107/S0108768194014394","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101376","8.619","0.0006","10.9705","0.0006","18.7157","0.0006","90","","90","","90","","1769.66","0.17","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","(Z,Z)-4-methyl-N-[1-(4-methylphenyl)-phenylimino-ethylidene]- -benzenimine-N-oxide","","- C22 H20 N2 O -","- C22 H20 N2 O -","- C88 H80 N8 O4 -","4","1","PA0301","Olszewski, P. K.; Milart, P.; Stadnicka, K.","Structure of (<i>Z</i>,<i>Z</i>)-<i>N</i>-{[2-(4-methylphenyl)-2-(4-methylphenyl)imino]ethylidene}aniline <i>N</i>-oxide: conjugation in systems with the nitrone moiety","Acta Crystallographica Section B","1995","51","5","867","873","10.1107/S0108768195000085","","","1.54056","CuKα~1~","","0.0371","0.037","","0.0865","0.0865","","","","1.107","1.107","1.107","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101377","8.52","0.002","12.434","0.002","18.79","0.003","90","","100.91","0.02","90","","1954.7","0.6","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C20 H22 S3 -","- C20 H22 S3 -","- C80 H88 S12 -","4","1","AS0654","Iwasaki, F.; Sakuratani, M.; Kaneko, H.; Yasui, M.; Kamiya, N.; Iwasaki, H.","Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system ‒ comparison with structures determined by a four-circle diffractometer","Acta Crystallographica Section B","1995","51","6","1028","1035","10.1107/S0108768195006914","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101378","8.52","0.002","12.434","0.002","18.79","0.003","90","","100.91","0.02","90","","1954.7","0.6","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C20 H22 S3 -","- C20 H22 S3 -","- C80 H88 S12 -","4","1","AS0654","Iwasaki, F.; Sakuratani, M.; Kaneko, H.; Yasui, M.; Kamiya, N.; Iwasaki, H.","Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system ‒ comparison with structures determined by a four-circle diffractometer","Acta Crystallographica Section B","1995","51","6","1028","1035","10.1107/S0108768195006914","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101379","10.885","0.001","10.169","0.001","17.597","0.001","90","","104.82","0.01","90","","1883.1","0.3","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C20 H30 O4 -","- C20 H30 O4 -","- C80 H120 O16 -","4","1","AS0654","Iwasaki, F.; Sakuratani, M.; Kaneko, H.; Yasui, M.; Kamiya, N.; Iwasaki, H.","Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system – comparison with structures determined by a four-circle diffractometer","Acta Crystallographica Section B","1995","51","6","1028","1035","10.1107/S0108768195006914","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101380","10.885","0.001","10.169","0.001","17.597","0.002","90","","104.82","0.01","90","","1883.1","0.3","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C20 H30 O4 -","- C20 H30 O4 -","- C80 H120 O16 -","4","1","AS0654","Iwasaki, F.; Sakuratani, M.; Kaneko, H.; Yasui, M.; Kamiya, N.; Iwasaki, H.","Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system – comparison with structures determined by a four-circle diffractometer","Acta Crystallographica Section B","1995","51","6","1028","1035","10.1107/S0108768195006914","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101381","15.41","0.014","19.748","0.008","15.415","0.002","90","","117.36","0.05","90","","4166","5","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C21 H21 Bi Cl2 -","- C21 H21 Bi Cl2 -","- C168 H168 Bi8 Cl16 -","8","1","AS0654","Iwasaki, F.; Sakuratani, M.; Kaneko, H.; Yasui, M.; Kamiya, N.; Iwasaki, H.","Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system ‒ comparison with structures determined by a four-circle diffractometer","Acta Crystallographica Section B","1995","51","6","1028","1035","10.1107/S0108768195006914","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101382","8.046","0.002","8.046","0.002","8.046","0.002","90","","90","","90","","520.9","0.2","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","","","","","- F6 K2 Si -","- F6 K2 Si -","- F24 K8 Si4 -","4","0.0208333","AS0671","Hester, J. R.; Maslen, E. N.","Electron density ‒ structure relationships in some perovskite-type compounds","Acta Crystallographica Section B","1995","51","6","913","920","10.1107/S0108768195003405","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101383","6.372","0.001","10.206","0.002","31.085","0.005","90","","90","","90","","2021.5","0.6","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","GL2E4-2","GL2E4-1-1","","- C20 H28 O8 -","- C20 H28 O8 -","- C80 H112 O32 -","4","1","AS0679","Doi, M.; In, Y.; Nishino, T.; Ishida, T.; Inoue, M.; Shibuya, H.; Ohashi, K.; Narita, N.; Kitagawa, I.","Structural properties of synthetic ionophore <i>GL</i>~2~<i>E</i>~4~ diastereomers, 18-membered cyclic lactone tetraepoxides, by X-ray crystal analyses: possible relation between crystal structure and Ca^2+^-transportation ability","Acta Crystallographica Section B","1995","51","6","1045","1050","10.1107/S0108768195004678","","","1.5418","CuKα","","0.0488","0.0389","","0.1092","0.0958","","","","0.993","0.964","0.964","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101384","10.649","0.004","8.559","0.004","5.734","0.002","107.76","0.03","91.13","0.03","100.56","0.03","487.7","0.4","293","2","293","2","","","","","","","","3","P -1","-P 1","2","GL2E4-4","GL2E4-2-1","","- C20 H28 O8 -","- C20 H28 O8 -","- C20 H28 O8 -","1","0.5","AS0679","Doi, M.; In, Y.; Nishino, T.; Ishida, T.; Inoue, M.; Shibuya, H.; Ohashi, K.; Narita, N.; Kitagawa, I.","Structural properties of synthetic ionophore <i>GL</i>~2~<i>E</i>~4~ diastereomers, 18-membered cyclic lactone tetraepoxides, by X-ray crystal analyses: possible relation between crystal structure and Ca^2+^-transportation ability","Acta Crystallographica Section B","1995","51","6","1045","1050","10.1107/S0108768195004678","","","1.5418","CuKα","","0.0482","0.0463","","0.1245","0.1231","","","","1.065","1.091","1.091","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101385","8.669","0.002","20.847","0.004","21.746","0.004","90","","90","","90","","3930","1.4","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","GL2E4-6","GL2E4-1-3","","- C20 H28 O8 -","- C20 H28 O8 -","- C160 H224 O64 -","8","1","AS0679","Doi, M.; In, Y.; Nishino, T.; Ishida, T.; Inoue, M.; Shibuya, H.; Ohashi, K.; Narita, N.; Kitagawa, I.","Structural properties of synthetic ionophore <i>GL</i>~2~<i>E</i>~4~ diastereomers, 18-membered cyclic lactone tetraepoxides, by X-ray crystal analyses: possible relation between crystal structure and Ca^2+^-transportation ability","Acta Crystallographica Section B","1995","51","6","1045","1050","10.1107/S0108768195004678","","","1.5418","CuKα","","0.0893","0.0582","","0.1745","0.1369","","","","1.058","1.034","1.034","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101386","5.5877","0.0003","7.5951","0.0004","5.2743","0.0002","90","","90","","90","","223.837","0.019","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Fe O3 Y -","- Fe O3 Y -","- Fe4 O12 Y4 -","4","0.5","AS0680","du Boulay, D.; Maslen, E. N.; Streltsov, V. A.; Ishizawa, N.","A synchrotron X-ray study of the electron density in YFeO~3~","Acta Crystallographica Section B","1995","51","6","921","929","10.1107/S0108768195004010","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101387","4.773","0.001","4.773","0.001","15.642","0.001","90","","90","","120","","308.6","0.1","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Rhodochrosite","- C Mn O3 -","- C Mn O3 -","- C6 Mn6 O18 -","6","0.166667","AS0682","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.","Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO~3~, MgCO~3~ and MnCO~3~","Acta Crystallographica Section B","1995","51","6","929","939","10.1107/S0108768195006434","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:08",""
"2101388","8.027","0.003","15.9","0.008","7.176","0.002","91.1","0.03","106.76","0.03","77.24","0.04","854.3","0.6","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H13 N5 O8 -","- C16 H13 N5 O8 -","- C32 H26 N10 O16 -","2","1","AS0686","Nagata, H.; In, Y.; Doi, M.; Ishida, T.; Wakahara, A.","Structural features of four tryptophan metabolite–picric acid molecular complexes","Acta Crystallographica Section B","1995","51","6","1051","1058","10.1107/S0108768195005349","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101389","7.93","0.001","16.166","0.003","6.777","0.001","95.98","0.02","105.09","0.01","96.64","0.02","825","0.2","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H11 N5 O7 -","- C16 H10 N5 O7 -","- C32 H20 N10 O14 -","2","1","AS0686","Nagata, H.; In, Y.; Doi, M.; Ishida, T.; Wakahara, A.","Structural features of four tryptophan metabolite–picric acid molecular complexes","Acta Crystallographica Section B","1995","51","6","1051","1058","10.1107/S0108768195005349","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101390","7.628","0.005","16.715","0.006","6.85","0.002","93.78","0.06","99.96","0.07","100.19","0.03","842.4","0.7","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H12 N4 O9 -","- C16 H9 N4 O10 -","- C32 H18 N8 O20 -","2","1","AS0686","Nagata, H.; In, Y.; Doi, M.; Ishida, T.; Wakahara, A.","Structural features of four tryptophan metabolite–picric acid molecular complexes","Acta Crystallographica Section B","1995","51","6","1051","1058","10.1107/S0108768195005349","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101391","25.086","0.002","6.722","0.001","22.507","0.002","90","","91.9","0.02","90","","3793.2","0.7","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C17 H17 N5 O8 -","- C17 H17 N5 O8 -","- C136 H136 N40 O64 -","8","1","AS0686","Nagata, H.; In, Y.; Doi, M.; Ishida, T.; Wakahara, A.","Structural features of four tryptophan metabolite‒picric acid molecular complexes","Acta Crystallographica Section B","1995","51","6","1051","1058","10.1107/S0108768195005349","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101392","13.152","0.002","8.987","0.002","16.538","","90","","95.6","0.01","90","","1945.4","0.5","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C12 H9 N3 O -","- C12 H9 N3 O -","- C96 H72 N24 O8 -","8","1","BK0018","Wojtczak, A.; Cody, V.","Structure-activity relationships of inotropic bipyridines: crystallographic analysis of four milrinone analogues","Acta Crystallographica Section B","1995","51","6","981","986","10.1107/S0108768195000395","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101393","6.704","0.001","6.846","0.001","13.273","0.003","81.31","0.02","85.28","0.02","66.02","0.02","550.06","0.19","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C13 H11 N3 O -","- C13 H11 N3 O -","- C26 H22 N6 O2 -","2","1","BK0018","Wojtczak, A.; Cody, V.","Structure-activity relationships of inotropic bipyridines: crystallographic analysis of four milrinone analogues","Acta Crystallographica Section B","1995","51","6","981","986","10.1107/S0108768195000395","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101394","7.2","0.002","10.695","0.002","17.556","0.004","77.2","0.02","87.94","0.02","83.58","0.02","1309.9","0.5","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C11 H16 Cl N3 O3 -","- C11 H14.5 Cl N3 O3 -","- C44 H58 Cl4 N12 O12 -","4","2","BK0018","Wojtczak, A.; Cody, V.","Structure-activity relationships of inotropic bipyridines: crystallographic analysis of four milrinone analogues","Acta Crystallographica Section B","1995","51","6","981","986","10.1107/S0108768195000395","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101395","9.535","0.0009","14.31","0.002","7.4961","0.0008","90","","105.28","0.001","90","","986.7","0.2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C11 H11 N3 O -","- C11 H11 N3 O -","- C44 H44 N12 O4 -","4","1","BK0018","Wojtczak, A.; Cody, V.","Structure-activity relationships of inotropic bipyridines: crystallographic analysis of four milrinone analogues","Acta Crystallographica Section B","1995","51","6","981","986","10.1107/S0108768195000395","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101396","6.224","0.013","10.344","0.013","14.55","0.02","90","","101.32","0.15","90","","919","3","298","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C4 H6 N4 O8 -","- C4 H6 N4 O8 -","- C16 H24 N16 O32 -","4","1","BK0023","Koh, L. L.; Sim, K. Y.; Huang, H. H.; Lam, Y. L.; Liang, E. P.","Structure of 2,2,3,3-tetranitrobutane","Acta Crystallographica Section B","1995","51","6","1097","1102","10.1107/S0108768195009955","","","0.71073","MoKα","","","0.0403","","","0.0421","","","","","1.52","1.52","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101397","6.152","0.003","7.216","0.002","11.622","0.004","76.17","0.03","76.93","0.06","69.27","0.05","462.8","0.3","297","","","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H6 N4 O8 -","- C4 H6 N4 O8 -","- C8 H12 N8 O16 -","2","1","BK0023","Koh, L. L.; Sim, K. Y.; Huang, H. H.; Lam, Y. L.; Liang, E. P.","Structure of 2,2,3,3-tetranitrobutane","Acta Crystallographica Section B","1995","51","6","1097","1102","10.1107/S0108768195009955","","","0.71073","MoKα","","","0.05","","","0.05","","","","","2.9","2.9","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101398","13.925","0.001","14.715","0.001","5.076","0.001","90","","90","","90","","1040.1","0.2","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C9 H13 N3 O5 -","- C9 H13 N3 O5 -","- C36 H52 N12 O20 -","4","1","BK0024","Chen, L.; Craven, B. M.","Electrostatic properties of β-cytidine and cytosine monohydrate from Bragg diffraction","Acta Crystallographica Section B","1995","51","6","1081","1097","10.1107/S0108768195005672","","","0.5608","Ag","","","","","","","","","","","","","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2101399","17.534","0.005","9.908","0.004","30.011","0.013","90","","108.27","0.03","90","","4951","3","225","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H28 O4 Sn -","- C29 H31 O4 Sn -","- C232 H248 O32 Sn8 -","8","1","BK1035","Wharf, I.; Simard, M. G.","Studies in aryltin chemistry. IX. Structures of tetra(<i>m</i>-methoxyphenyl)tin(IV) and tetra(<i>o</i>-methoxyphenyl)tin(IV)","Acta Crystallographica Section B","1995","51","6","973","980","10.1107/S0108768195003636","","","0.7093","MoKα","","","0.021","","","0.029","","","","","2.2","2.2","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101400","9.145","0.006","16.562","0.005","18.01","0.008","77.72","0.03","78.52","0.05","81.7","0.04","2597","2","290","","","","","","","","","","","4","P -1","-P 1","2","","","","- C28 H28 O4 Sn -","- C28 H28 O4 Sn -","- C112 H112 O16 Sn4 -","4","2","BK1035","Wharf, I.; Simard, M. G.","Studies in aryltin chemistry. IX. Structures of tetra(<i>m</i>-methoxyphenyl)tin(IV) and tetra(<i>o</i>-methoxyphenyl)tin(IV)","Acta Crystallographica Section B","1995","51","6","973","980","10.1107/S0108768195003636","","","1.54056","CuKα","","","0.037","","","0.038","","","","","1.64","1.64","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101401","26.555","0.003","8.737","0.001","11.494","0.001","90","","114.32","0.02","90","","2430.1","0.6","","","","","","","","","","","","4","C 1 2 1","C 2y","","","","","- C24 H31 N O9 -","- C24 H31 N O9 -","- C96 H124 N4 O36 -","4","1","CR0493","Karle, J. M.; Lin, Ai. J.","Correlation of the crystal structures of diastereomeric artemisinin derivatives with their proton NMR spectra in CDCl~3~","Acta Crystallographica Section B","1995","51","6","1063","1068","10.1107/S0108768195005581","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101402","12.392","0.002","10.639","0.002","20.081","0.002","90","","91.51","0.02","90","","2646.5","0.7","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C26 H35 N O9 -","- C26 H35 N O9 -","- C104 H140 N4 O36 -","4","2","CR0493","Karle, J. M.; Lin, Ai. J.","Correlation of the crystal structures of diastereomeric artemisinin derivatives with their proton NMR spectra in CDCl~3~","Acta Crystallographica Section B","1995","51","6","1063","1068","10.1107/S0108768195005581","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101403","6.224","0.003","6.224","0.003","19.49","0.01","90","","90","","120","","654","1","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Cd P S3 -","- Cd P S3 -","- Cd6 P6 S18 -","6","0.333333","DU0398","Boucher, F.; Evain, M.; Brec, R.","Phase transition upon <i>d</i>^10^ Cd^2+^ ordering in CdPS~3~","Acta Crystallographica Section B","1995","51","6","952","961","10.1107/S0108768195004824","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates,has disorder","277630","2022-09-05","12:16:29",""
"2101404","6.224","0.003","6.224","0.003","19.49","0.01","90","","90","","120","","654","1","","","","","","","","","","","","3","R 3 :H","R 3","146","","","","- Cd P S3 -","- Cd P S3 -","- Cd6 P6 S18 -","6","0.666667","DU0398","Boucher, F.; Evain, M.; Brec, R.","Phase transition upon <i>d</i>^10^ Cd^2+^ ordering in CdPS~3~","Acta Crystallographica Section B","1995","51","6","952","961","10.1107/S0108768195004824","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","277629","2022-09-05","11:31:26",""
"2101405","22.03","0.03","6.742","0.003","7.019","0.006","90","","108.6","","90","","988.1","1.6","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- Cu O12 P3 Th2 -","- Cu O12 P3 Th2 -","- Cu4 O48 P12 Th8 -","4","0.5","HA0136","Louër, M.; Brochu, R.; Louër, D.; Arsalane, S.; Ziyad, M.","Structure determination of CuTh~2~(PO~4~)~3~","Acta Crystallographica Section B","1995","51","6","908","913","10.1107/S0108768195001637","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101406","14.984","0.005","4.802","0.002","10.26","0.003","90","","111.52","0.01","90","","686.8","0.4","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","","","","","- C18 H18 -","- C36 H36 -","- C72 H72 -","2","0.5","HA0138","Gorter, S.; Rutten-Keulemans, E.; Krever, M.; Romers, C.; Cruickshank, D. W. J.","[18]-Annulene, C~18~H~18~, structure, disorder and Hückel's 4<i>n</i> + 2 rule","Acta Crystallographica Section B","1995","51","6","1036","1045","10.1107/S0108768195004927","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101407","22.196","0.015","22.196","0.015","24.64","0.02","90","","90","","120","","10513","13","193","2","193","2","","","","","","","","5","P 65","P 65","170","Echinomycin.2QN","","","- C60.5 H86 N10 O17 S2 -","- C60.5 H86 N10 O17 S2 -","- C363 H516 N60 O102 S12 -","6","1","HE0091","Sheldrick, G. M.; Heine, A.; Schmidt-Bäse, K.; Pohl, E.; Jones, P. G.; Paulus, E.; Waring, M. J.","Structures of quinoxaline antibiotics","Acta Crystallographica Section B","1995","51","6","987","999","10.1107/S010876819401503X","","","1.5418","CuKα","","0.1176","0.0897","","0.2548","0.2259","","","","1.079","1.184","1.184","","","","","has coordinates,has disorder","194474","2020-10-21","18:00:00",""
"2101408","16.054","0.008","17.128","0.009","22.706","0.012","90","","90","","90","","6244","6","188","2","188","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","Triostin C","","","- C54.67 H72 Cl2 N12 O12.67 S2 -","- C54.661 H70.661 Cl1.983 N12 O12.678 S2 -","- C218.644 H282.644 Cl7.932 N48 O50.712 S8 -","4","1","HE0091","Sheldrick, G. M.; Heine, A.; Schmidt-Bäse, K.; Pohl, E.; Jones, P. G.; Paulus, E.; Waring, M. J.","Structures of quinoxaline antibiotics","Acta Crystallographica Section B","1995","51","6","987","999","10.1107/S010876819401503X","","","0.71073","MoKα","","0.1403","0.0765","","0.1626","0.1267","","","","1.111","1.122","1.122","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101409","20.94","0.02","18.53","0.02","18.8","0.02","90","","90","","90","","7295","13","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Triostin A","","","- C64 H90 N12 O16 S2 -","- C64 H90 N12 O16 S2 -","- C256 H360 N48 O64 S8 -","4","1","HE0091","Sheldrick, G. M.; Heine, A.; Schmidt-Bäse, K.; Pohl, E.; Jones, P. G.; Paulus, E.; Waring, M. J.","Structures of quinoxaline antibiotics","Acta Crystallographica Section B","1995","51","6","987","999","10.1107/S010876819401503X","","","1.5418","CuKα","","0.0935","0.0679","","0.1824","0.1641","","","","1.059","1.227","1.227","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101410","10.622","0.01","17.035","0.017","35.21","0.03","90","","90","","90","","6371","10","153","2","153","2","","","","","","","","6","C 2 2 21","C 2c 2","20","Triostin A","","","- C56 H77 Cl N14 O14 S2 -","- C56 H77 Cl N14 O14 S2 -","- C224 H308 Cl4 N56 O56 S8 -","4","0.5","HE0091","Sheldrick, G. M.; Heine, A.; Schmidt-Bäse, K.; Pohl, E.; Jones, P. G.; Paulus, E.; Waring, M. J.","Structures of quinoxaline antibiotics","Acta Crystallographica Section B","1995","51","6","987","999","10.1107/S010876819401503X","","","0.71073","MoKα","","0.1319","0.0754","","0.2084","0.1641","","","","1.068","1.13","1.13","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101411","9.9069","0.0013","4.737","0.002","16.382","0.002","90","","104.681","0.011","90","","743.7","0.3","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","1","HE0119","Harding, M. M.; Kariuki, B. M.; Williams, L.; Anwar, J.","<small>DL</small>-Norleucine: redetermination of structure and observations with synchrotron radiation Laue diffraction on heating towards transformation","Acta Crystallographica Section B","1995","51","6","1059","1062","10.1107/S0108768195006331","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101412","9.132","0.003","12.931","0.003","15.514","0.005","90","","90","","90","","1832","0.9","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","","","","","- C10 H11 N O -","- C10 H11 N O -","- C80 H88 N8 O8 -","8","1","NA0069","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N‒H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups","Acta Crystallographica Section B","1995","51","6","1004","1015","10.1107/S0108768195004009","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101413","10.004","0.003","10.482","0.003","11.506","0.004","114.54","0.02","111.28","0.02","88.16","0.03","1012.7","0.6","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C11 H13 N O -","- C12 H15 N O -","- C48 H60 N4 O4 -","4","2","NA0069","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N–H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups","Acta Crystallographica Section B","1995","51","6","1004","1015","10.1107/S0108768195004009","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101414","9.469","0.002","8.53","0.003","27.149","0.003","90","","90","","90","","2192.8","0.9","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","","","","","- C11 H13 N O3 -","- C11 H13 N O3 -","- C88 H104 N8 O24 -","8","1","NA0069","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N‒H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups","Acta Crystallographica Section B","1995","51","6","1004","1015","10.1107/S0108768195004009","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101415","8.469","0.001","15.783","0.002","9.003","0.001","90","","90","","90","","1203.4","0.2","","","","","","","","","","","","4","I b a 2","I 2 -2c","","","","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C56 H44 N4 O8 -","4","0.5","NA0069","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N‒H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups","Acta Crystallographica Section B","1995","51","6","1004","1015","10.1107/S0108768195004009","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101416","11.793","0.004","7.92","0.001","18.366","0.002","90","","100.01","0.02","90","","1689.3","0.6","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C20 H18 N4 O -","- C20 H18 N4 O -","- C80 H72 N16 O4 -","4","1","NA0069","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N‒H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups","Acta Crystallographica Section B","1995","51","6","1004","1015","10.1107/S0108768195004009","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101417","4.823","0.001","22.371","0.003","11.814","0.003","90","","97.04","0.02","90","","1265.1","0.5","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C16 H10 Cl N O2 -","- C16 H10 Cl N O2 -","- C64 H40 Cl4 N4 O8 -","4","1","NA0069","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N‒H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups","Acta Crystallographica Section B","1995","51","6","1004","1015","10.1107/S0108768195004009","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101418","18.97","0.003","5.77","0.002","23.578","0.004","90","","97.22","0.02","90","","2560.3","1.1","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C13 H13 N5 O -","- C13 H13 N5 O -","- C104 H104 N40 O8 -","8","1","NA0069","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N‒H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups","Acta Crystallographica Section B","1995","51","6","1004","1015","10.1107/S0108768195004009","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101419","14.9853","0.0005","10.1607","0.0005","23.729","0.002","90","","108.68","0.004","90","","3422.7","0.4","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C22 H18 N2 O2 -","- C22 H18 N2 O2 -","- C176 H144 N16 O16 -","8","1","PA0302","Fischer, G.; Pindur, U.; Schollmeyer, D.","Different crystal modifications of 3aβ,4<i>a</i>-dihydro-4β,10-dimethyl-2-phenyl-1<i>H</i>,3<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>b</i>]carbazol-1,3-dione ‒ crystal data and theoretical calculations","Acta Crystallographica Section B","1995","51","6","999","1003","10.1107/S0108768195002333","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101420","14.977","0.009","10.177","0.001","23.663","0.002","90","","108.17","0.02","90","","3427","2","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C22 H18 N2 O2 -","- C22 H18 N2 O2 -","- C176 H144 N16 O16 -","8","1","PA0302","Fischer, G.; Pindur, U.; Schollmeyer, D.","Different crystal modifications of 3aβ,4<i>a</i>-dihydro-4β,10-dimethyl-2-phenyl-1<i>H</i>,3<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>b</i>]carbazol-1,3-dione ‒ crystal data and theoretical calculations","Acta Crystallographica Section B","1995","51","6","999","1003","10.1107/S0108768195002333","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101421","8.007","0.004","13.002","0.002","66.24","0.01","90","","91.96","0.03","90","","6892","4","293","1","293.2","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C21 H24 Fe O -","- C21 H23 Fe O -","- C336 H368 Fe16 O16 -","16","4","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","1.5418","CuKα","","","0.072","","","0.068","","","","","3.71","3.71","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101422","23.3334","0.0018","23.3334","0.0018","7.7186","0.0011","90","","90","","90","","4202.4","0.8","294","1","294","1","","","","","","","","4","I 41 c d","I 4bw -2c","110","1-Ferrocenylethanol","1-Ferrocenylethanol","","- C12 H14 Fe O -","- C12 H14 Fe O -","- C192 H224 Fe16 O16 -","16","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.049","0.025","","0.033","0.029","","","","","0.99","0.99","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101423","9.8589","0.0007","15.28","0.0017","19.1399","0.0017","90","","90","","90","","2883.3","0.5","294","1","294","1","","","","","","","","4","P n a a","-P 2ac 2bc","56","1-Ferrocenyl-2-phenylethanol","1-Ferrocenyl-2-phenylethanol","","- C18 H18 Fe O -","- C18 H18 Fe O -","- C144 H144 Fe8 O8 -","8","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.106","0.036","","0.061","0.047","","","","","1.15","1.15","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101424","10.2443","0.0013","10.5811","0.0017","14.2487","0.0012","90","","100.19","0.009","90","","1520.1","0.3","294","1","294","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1-Ferrocenyl-1-phenylpropan-1-ol","1-Ferrocenyl-1-phenylpropan-1-ol","","- C19 H20 Fe O -","- C19 H20 Fe O -","- C76 H80 Fe4 O4 -","4","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.056","0.029","","0.047","0.042","","","","","1.14","1.14","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101425","25.387","0.004","7.6825","0.0006","17.803","0.003","90","","108.217","0.017","90","","3298.2","0.9","294","1","294","1","","","","","","","","4","C 1 c 1","C -2yc","9","1-Ferrocenyl-1-phenyl-2-methylpropan-1-ol","1-Ferrocenyl-1-phenyl-2-methylpropan-1-ol","","- C20 H22 Fe O -","- C20 H22 Fe O -","- C160 H176 Fe8 O8 -","8","2","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.027","0.022","","0.036","0.035","","","","","1.11","1.11","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101426","26.229","0.002","5.889","0.002","24.553","0.002","90","","104.114","0.011","90","","3678","1.3","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1-Ferrocenyl-1,2-diphenylethanol","1-Ferrocenyl-1,2-diphenylethanol","","- C24 H22 Fe O -","- C24 H22 Fe O -","- C192 H176 Fe8 O8 -","8","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.142","0.036","","0.057","0.044","","","","","1.08","1.08","","","","","has coordinates","191032","2020-10-21","18:00:00",""
"2101427","9.3999","0.0011","11.1988","0.0016","11.972","0.0016","117.844","0.011","98.89","0.01","102.362","0.011","1040.2","0.3","294","1","294","1","","","","","","","","4","P -1","-P 1","2","Diferrocenyl(phenyl)methanol","Diferrocenyl(phenyl)methanol","","- C27 H24 Fe2 O -","- C27 H24 Fe2 O -","- C54 H48 Fe4 O2 -","2","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.048","0.031","","0.046","0.043","","","","","1.14","1.14","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101428","9.89","0.002","15.324","0.006","6.302","0.003","90","","90","","90","","955.1","0.6","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C7 H16 Cl N O2 -","- C7 H16 Cl N O2 -","- C28 H64 Cl4 N4 O8 -","4","1","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101429","10.35","0.004","13.028","0.002","6.816","0.001","90","","90","","90","","919.1","0.4","","","","","","","","","","","","5","P n a m","-P 2c -2n","","","","","- C6 H15 Br N2 O2 -","- C6 H15 Br N2 O2 -","- C24 H60 Br4 N8 O8 -","4","0.5","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101430","10.179","0.003","12.781","0.004","6.713","0.002","90","","90","","90","","873.3","0.5","","","","","","","","","","","","5","P n a m","-P 2c -2n","","","","","- C6 H15 Cl N2 O2 -","- C6 H15 Cl N2 O2 -","- C24 H60 Cl4 N8 O8 -","4","0.5","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101431","5.919","0.002","12.573","0.004","13.643","0.002","90","","96.46","0.02","90","","1008.9","0.5","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C6 H15 I N2 O2 -","- C6 H15 I N2 O2 -","- C24 H60 I4 N8 O8 -","4","1","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101432","10.267","0.001","15.305","0.007","6.873","0.002","90","","90","","90","","1080","0.6","","","","","","","","","","","","5","P n a m","-P 2c -2n","","","","","- C7 H16 I N O3 -","- C7 H16 I N O3 -","- C28 H64 I4 N4 O12 -","4","0.5","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101433","12.803","0.003","8.165","0.002","9.612","0.002","90","","98.09","0.02","90","","994.8","0.4","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C14 H30 I2 N2 O4 -","- C14 H30 I2 N2 O4 -","- C28 H60 I4 N4 O8 -","2","1","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101434","18.64","0.005","13.088","0.008","7.502","0.004","90","","90","","90","","1830.2","1.6","","","","","","","","","","","","5","P n a 21","P 2c -2n","","","","","- C16 H21 N3 O7 S -","- C16 H21 N3 O7 S -","- C64 H84 N12 O28 S4 -","4","1","BK0027","Russell, V. A.; Ward, M. D.","Solid-state structure of a layered hydrogen-bonded salt: guanidinium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate methanol solvate","Acta Crystallographica Section B","1996","52","1","209","214","10.1107/S0108768195009980","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101435","29.145","0.003","29.145","0.003","7.695","0.001","90","","90","","90","","6536.4","1.3","","","","","","","","","","","","3","I 4","I 4","","","","","- C34 H44 O14.5 -","- C37 H50 O16 -","- C296 H400 O128 -","8","1","CR0491","Govindachari, T. R.; Geetha Gopalakrishnan,; Rajan, S. S.; Kabaleeswaran, V.; Lessinger, L.","Molecular and crystal structure of azadirachtin-H","Acta Crystallographica Section B","1996","52","1","145","150","10.1107/S0108768195010056","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101436","37.754","0.007","5.4109","0.0008","41.07","0.009","90","","103.58","0.02","90","","8155","3","","","","","","","","","","","","5","C 1 c 1","C -2yc","","","","","- Bi2 Ca Cu2 O8 Sr2 -","- Bi2 Ca Cu2 O8.22222 Sr2 -","- Bi72 Ca36 Cu72 O296 Sr72 -","36","9","DU0400","Gladyshevskii, R. E.; Flükiger, R.","Modulated structure of Bi~2~Sr~2~CaCu~2~O~8+{δ~}, a high-<i>T</i>~c~ superconductor with monoclinic symmetry","Acta Crystallographica Section B","1996","52","1","38","53","10.1107/S0108768195007075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101437","5.4112","0.0007","30.873","0.007","5.416","0.002","90","","90","","90","","904.8","0.4","","","","","","","","","","","","5","C c c 2","C 2 -c","","","","","- Bi2 Ca Cu2 O8 Sr2 -","- Bi4 Ca Cu2 O8 Sr2 -","- Bi16 Ca4 Cu8 O32 Sr8 -","4","0.5","DU0400","Gladyshevskii, R. E.; Flükiger, R.","Modulated structure of Bi~2~Sr~2~CaCu~2~O~8+{δ~}, a high-<i>T</i>~c~ superconductor with monoclinic symmetry","Acta Crystallographica Section B","1996","52","1","38","53","10.1107/S0108768195007075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101438","3.148","0.001","3.148","0.001","4.779","0.002","90","","90","","120","","41.01","0.03","298","","","","","","","","","","","3","P -3 m 1","-P 3 2""","","","","","- H2 Mg O2 -","- H6 Mg O2 -","- H6 Mg O2 -","1","0.0833333","DU0401","Desgranges, L.; Calvarin, G.; Chevrier, G.","Interlayer interactions in <i>M</i>(OH)~2~: a neutron diffraction study of Mg(OH)~2~","Acta Crystallographica Section B","1996","52","1","82","86","10.1107/S0108768195008275","","neutron","0.833","neutron","","","0.0242","","","0.024","","","","3.22","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101439","3.145","0.001","3.145","0.001","4.74","0.002","90","","90","","120","","40.6","0.03","70","","","","","","","","","","","3","P -3 m 1","-P 3 2""","","","","","- H2 Mg O2 -","- H6 Mg O2 -","- H6 Mg O2 -","1","0.0833333","DU0401","Desgranges, L.; Calvarin, G.; Chevrier, G.","Interlayer interactions in <i>M</i>(OH)~2~: a neutron diffraction study of Mg(OH)~2~","Acta Crystallographica Section B","1996","52","1","82","86","10.1107/S0108768195008275","","neutron","0.833","neutron","","","0.0184","","","0.0182","","","","2.54","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101440","7.672","0.001","8.217","0.002","29.042","0.002","90","","92.41","0.01","90","","1829.2","0.5","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 Cl2 O4 -","- C20 H14 Cl2 O4 -","- C80 H56 Cl8 O16 -","4","1","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101441","7.864","0.002","27.588","0.002","8.76","0.002","90","","101.88","0.02","90","","1859.8","0.7","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H14 N2 O4 -","- C22 H14 N2 O4 -","- C88 H56 N8 O16 -","4","1","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101442","15.328","0.003","14.483","0.002","20.421","0.001","90","","105.65","0.01","90","","4365.3","1.1","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C26 H19 N2 O4 -","- C26 H19 N2 O4 -","- C208 H152 N16 O32 -","8","2","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101443","15.174","0.002","14.408","0.002","20.531","0.002","90","","109.21","0.01","90","","4238.7","0.9","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24.8 H17.5 N2 O4 -","- C25.5 H18.5 N2 O4 -","- C204 H148 N16 O32 -","8","2","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101444","14.9","0.002","15.128","0.009","8.809","0.003","105.03","0.03","90.22","0.02","82.79","0.03","1901.7","1.4","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C22 H20 O6 -","- C22 H20 O6 -","- C88 H80 O24 -","4","2","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101445","14.867","0.001","8.109","0.001","14.944","0.001","90","","90","","90","","1801.6","0.3","","","","","","","","","","","","4","P n a 21","P 2c -2n","","","","","- C20 H14 Cl2 O4 -","- C20 H14 Cl2 O4 -","- C80 H56 Cl8 O16 -","4","1","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101446","20.009","0.003","19.909","0.004","13.366","0.002","90","","90","","90","","5324.5","1.6","298","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C1.92 H1.32 Al0.04 Cl0.64 O24 Si11.96 -","- C6 H4 Cl2 O24 Si12 -","- C48 H32 Cl16 O192 Si96 -","8","1","HU0426","van Koningsveld, H.; Jansen, J. C.; Man, A. J. M. de","Single-crystal structure analysis and energy minimizations of a MFI-type zeolite at low <i>p</i>-dichlorobenzene sorbate loading","Acta Crystallographica Section B","1996","52","1","131","139","10.1107/S0108768195008512","","","0.71073","Mo","","","0.044","","","0.048","","","","","2.99","2.99","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101447","20.102","0.006","19.797","0.009","13.436","0.003","90","","90","","90","","5347","3","293","","","","","","","","","","","6","P 21 21 21","P 2ac 2ab","","","","","- C12 H8 Al0.08 Cl4 O48 Si23.92 -","- C12 H8 Cl4 O48 Si24 -","- C48 H32 Cl16 O192 Si96 -","4","1","HU0427","van Koningsveld, H.; Jansen, J. C.; van Bekkum, H.","The location of <i>p</i>-dichlorobenzene in a single crystal of zeolite H-ZSM-5 at high sorbate loading","Acta Crystallographica Section B","1996","52","1","140","144","10.1107/S0108768195008524","","","0.71073","Mo","","","0.046","","","0.039","","","","2.27","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101448","13.922","0.006","6.951","0.003","30.173","0.007","90","","93.04","0.03","90","","2915.8","1.9","298","2","298","2","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C16 H16 Cl N O3 -","- C16 H16 Cl N O3 -","- C128 H128 Cl8 N8 O24 -","8","2","KA0027","Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L.","Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns","Acta Crystallographica Section B","1996","52","1","194","200","10.1107/S0108768195008135","","","1.5418","CuKα","","0.3347","0.0748","","0.342","0.1907","","","","0.97","1.308","1.308","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101449","11.146","0.004","12.343","0.002","13.737","0.008","90","","107.92","0.05","90","","1798.2","1.4","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H20 Cl N O4 -","- C18 H20 Cl N O4 -","- C72 H80 Cl4 N4 O16 -","4","2","KA0027","Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L.","Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns","Acta Crystallographica Section B","1996","52","1","194","200","10.1107/S0108768195008135","","","1.5418","CuKα","","0.1532","0.067","","0.2709","0.1749","","","","1.02","1.049","1.049","","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2101450","12.477","0.003","12.646","0.004","13.4267","0.0011","90","","102.747","0.012","90","","2066.3","0.8","293","2","293","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C20 H26 Cl N O6 -","- C20 H26 Cl N O6 -","- C80 H104 Cl4 N4 O24 -","4","2","KA0027","Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L.","Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns","Acta Crystallographica Section B","1996","52","1","194","200","10.1107/S0108768195008135","","","1.5418","CuKα","","0.1782","0.0652","","0.2713","0.1745","","","","1.018","1.126","1.126","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101451","14.07","0.02","14.07","0.02","7.3","0.01","90","","90","","90","","1445","4","160","1","","","","","","","","","","3","I 4 c m","I 4 -2c","108","","","","- Al3 F19 Pb5 -","- Al3 F19 Pb5 -","- Al12 F76 Pb20 -","4","0.25","MD0001","Sarraute, S.; Ravez, J.; Von der Mühll, R.; Bravic, G.; Feigelson, R. S.; Abrahams, S. C.","Structure of ferroelectric Pb~5~Al~3~F~19~ at 160 K, polarization reversal and relationship to ferroelectric Pb~5~Cr~3~F~19~ at 295 K","Acta Crystallographica Section B","1996","52","1","72","77","10.1107/S0108768195008366","","","0.71073","Mo","","","0.0527","","","0.048","","","","","1.065","1.065","","","","","has coordinates","208225","2020-10-21","18:00:00",""
"2101452","15.875","0.001","17.583","0.001","24.27","0.002","90","","90","","90","","6774.5","0.8","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C42 H92.5 Ca2 Cl4 O46.25 -","- C42 H49 Ca2 Cl4 O47 -","- C168 H196 Ca8 Cl16 O188 -","4","1","PA0290","Nicolis, I.; Coleman, A. W.; Charpin, P.; Rango, C. de","First sphere coordination of divalent metal cations by cyclodextrin: structure of the β-cyclodextrin‒calcium chloride‒water (1/2/11.25) compound","Acta Crystallographica Section B","1996","52","1","122","130","10.1107/S0108768195002321","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101453","11.136","0.002","6.649","0.001","8.091","0.001","90","","90","","90","","599.08","0.16","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","PA0307","Hamzaoui, F.; Baert, F.; Wojcik, G.","Electron-density study of <i>m</i>-nitrophenol in the orthorhombic structure","Acta Crystallographica Section B","1996","52","1","159","164","10.1107/S0108768195006719","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2101454","3.9488","0.0003","3.9488","0.0003","12.1869","0.0009","90","","90","","90","","190.03","0.02","293","","","","","","","","","","","3","I 4/m m m","-I 4 2","","","","","- Cu Nd2 O4 -","- Cu Nd2 O4 -","- Cu2 Nd4 O8 -","2","0.0625","SH0051","Makarova, I. P.; Simonov, V. I.; Blomberg, M. K.; Merisalo, M. J.","X-ray diffraction study of Nd~2~CuO~4~ single crystals at 20 K","Acta Crystallographica Section B","1996","52","1","93","99","10.1107/S0108768195009967","","","0.5609","AgKα","","","0.007","","","0.0082","","","","1.84","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101455","3.9379","0.0002","3.9379","0.0002","12.14","0.0006","90","","90","","90","","188.256","0.016","20","","","","","","","","","","","3","I 4/m m m","-I 4 2","","","","","- Cu Nd2 O4 -","- Cu Nd2 O4 -","- Cu2 Nd4 O8 -","2","0.0625","SH0051","Makarova, I. P.; Simonov, V. I.; Blomberg, M. K.; Merisalo, M. J.","X-ray diffraction study of Nd~2~CuO~4~ single crystals at 20 K","Acta Crystallographica Section B","1996","52","1","93","99","10.1107/S0108768195009967","","","0.5609","AgKα","","","0.006","","","0.0076","","","","1.82","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101456","10.68535","0.00007","10.68535","0.00007","10.68535","0.00007","89.7364","0.0009","89.7364","0.0009","89.7364","0.0009","1219.98","0.014","","","","","","","","","","","","2","R -3 m","-P 3* 2","","","","","- Pu0.6 U0.4 -","- Pu -","- Pu58 -","58","","VS0125","Lawson, A. C.; Goldstone, J. A.; Cort, B.; Martinez, R. J.; Vigil, F. A.; Zocco, T. G.; Richardson, Jnr, J. W.; Mueller, M. H.","Structure of ζ-phase plutonium‒uranium","Acta Crystallographica Section B","1996","52","1","32","37","10.1107/S0108768195006811","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101457","15.0765","0.0001","15.0765","0.0001","18.5925","0.0003","90","","90","","120","","3659.9","0.07","","","","","","","","","","","","2","R -3 m","-R 3 2""","","","","","- Pu0.6 U0.4 -","- Pu3 -","- Pu174 -","58","","VS0125","Lawson, A. C.; Goldstone, J. A.; Cort, B.; Martinez, R. J.; Vigil, F. A.; Zocco, T. G.; Richardson, Jnr, J. W.; Mueller, M. H.","Structure of ζ-phase plutonium‒uranium","Acta Crystallographica Section B","1996","52","1","32","37","10.1107/S0108768195006811","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101458","7.664","0.006","9.874","0.008","14.851","0.008","101.71","0.05","90.45","0.05","102.27","0.05","1073.8","1.4","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C18 H20 N2 O4 S4 -","- C18 H20 N2 O4 S4 -","- C36 H40 N4 O8 S8 -","2","1","AB0334","Nüesch, F.; Grätzel, M.; Nesper, R.; Shklover, V.","Crystal and molecular structures of 3-acetyl-5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine and its lithium and sodium salts. Layered organic–inorganic structures","Acta Crystallographica Section B","1996","52","2","277","286","10.1107/S0108768195008263","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101459","7.249","0.005","10.773","0.006","16.433","0.013","87.66","0.06","85.22","0.06","77.04","0.06","1245.9","1.5","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C20.5 H27.5 Li N3.5 O6.5 S3 -","- C22 H24 Li N3.5 O7 S3 -","- C44 H48 Li2 N7 O14 S6 -","2","1","AB0334","Nüesch, F.; Grätzel, M.; Nesper, R.; Shklover, V.","Crystal and molecular structures of 3-acetyl-5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine and its lithium and sodium salts. Layered organic–inorganic structures","Acta Crystallographica Section B","1996","52","2","277","286","10.1107/S0108768195008263","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101460","46.209","0.012","7.005","0.007","16.583","0.008","90","","109.45","0.04","90","","5061","6","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","","","","","- C16 H29 N2 Na O11 S3 -","- C16 H29 N2 Na O11 S3 -","- C128 H232 N16 Na8 O88 S24 -","8","1","AB0334","Nüesch, F.; Grätzel, M.; Nesper, R.; Shklover, V.","Crystal and molecular structures of 3-acetyl-5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine and its lithium and sodium salts. Layered organic‒inorganic structures","Acta Crystallographica Section B","1996","52","2","277","286","10.1107/S0108768195008263","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101461","15.15","0.005","14.846","0.006","12.785","0.003","90","","93.26","0.02","90","","2870.9","1.6","296","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H33 Co N5 O4 P -","- C29 H33 Co N5 O4 P -","- C116 H132 Co4 N20 O16 P4 -","4","1","AS0694","Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.","Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates","Acta Crystallographica Section B","1996","52","2","303","313","10.1107/S0108768195011736","","","0.71073","MoKα","","","0.0798","","","0.2149","","","","","1.187","1.187","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101462","59.684","0.008","14.909","0.002","12.956","0.002","90","","90","","90","","11529","3","296","","","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C29 H33 Co N5 O4 P -","- C29 H33 Co N5 O4 P -","- C464 H528 Co16 N80 O64 P16 -","16","2","AS0694","Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.","Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates","Acta Crystallographica Section B","1996","52","2","303","313","10.1107/S0108768195011736","","","1.54184","CuKα","","","0.0597","","","0.1276","","","","","1.138","1.138","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101463","15.103","0.008","13.483","0.009","14.908","0.005","90","","107.12","0.04","90","","2901","3","296","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H33 Co N5 O4 P -","- C31 H37 Co N6 O4 P -","- C124 H148 Co4 N24 O16 P4 -","4","1","AS0694","Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.","Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates","Acta Crystallographica Section B","1996","52","2","303","313","10.1107/S0108768195011736","","","0.71073","MoKα","","","0.0598","","","0.125","","","","","1.169","1.169","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101464","14.926","0.004","18.433","0.004","10.642","0.005","90","","90","","90","","2927.9","1.7","296","","","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C29 H33 Co N5 O4 P -","- C31 H37 Co N6 O4 P -","- C124 H148 Co4 N24 O16 P4 -","4","1","AS0694","Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.","Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates","Acta Crystallographica Section B","1996","52","2","303","313","10.1107/S0108768195011736","","","0.71073","MoKα","","","0.0663","","","0.1437","","","","","0.981","0.981","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101465","7.483","0.004","8.881","0.004","4.731","0.004","91.29","0.06","93.23","0.06","100.24","0.04","308.7","0.3","297","","","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H9 N O4 -","- C4 H10 N O4 -","- C8 H20 N2 O8 -","2","1","AS0697","Hirano, A.; Kubozono, Y.; Maeda, H.; Ishida, H.; Kashino, S.","Structure of ammonium hydrogen succinate above and below the phase transition around 170K","Acta Crystallographica Section B","1996","52","2","323","327","10.1107/S0108768195012432","","","0.71073","MoKα","","","0.034","","","0.029","","","","","1.49","1.49","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101466","7.437","0.001","8.834","0.002","4.6927","0.0006","91.32","0.01","93.37","0.01","100.68","0.01","302.26","0.09","190","","","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H9 N O4 -","- C4 H10 N O4 -","- C8 H20 N2 O8 -","2","1","AS0697","Hirano, A.; Kubozono, Y.; Maeda, H.; Ishida, H.; Kashino, S.","Structure of ammonium hydrogen succinate above and below the phase transition around 170K","Acta Crystallographica Section B","1996","52","2","323","327","10.1107/S0108768195012432","","","0.71073","MoKα","","","0.043","","","0.048","","","","","1.33","1.33","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101467","7.4384","0.0006","8.8222","0.0007","4.6875","0.0006","91.48","0.01","93.178","0.009","100.85","0.006","301.44","0.05","150","","","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H9 N O4 -","- C4 H10 N O4 -","- C8 H20 N2 O8 -","2","1","AS0697","Hirano, A.; Kubozono, Y.; Maeda, H.; Ishida, H.; Kashino, S.","Structure of ammonium hydrogen succinate above and below the phase transition around 170K","Acta Crystallographica Section B","1996","52","2","323","327","10.1107/S0108768195012432","","","0.71073","MoKα","","","0.038","","","0.043","","","","","1.25","1.25","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101468","5.7208","0.0006","8.211","0.001","8.831","0.001","90","","90.94","0.01","90","","414.77","0.08","","","108","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C10 H10 V -","- C20 H20 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101469","5.772","0.001","8.111","0.002","8.981","0.002","90","","89.95","0.02","90","","420.4","0.2","","","170","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C10 V -","- C20 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101470","5.772","0.001","8.111","0.002","8.981","0.002","90","","89.95","0.02","90","","420.4","0.2","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C20 V -","- C40 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101471","5.885","0.001","8.013","0.003","9.251","0.003","90","","88.8","0.02","90","","436.1","0.2","","","297","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C10 H10 V -","- C20 H20 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101472","5.885","0.001","8.013","0.003","9.251","0.003","90","","88.8","0.02","90","","436.1","0.2","","","297","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C20 V -","- C40 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101473","5.934","0.002","8.013","0.004","9.344","0.004","90","","91.52","0.04","90","","444.1","0.3","","","357","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C20 V -","- C40 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101474","5.753","0.002","7.498","0.003","10.649","0.004","105.71","0.03","93.64","0.03","97.63","0.03","435.9","0.3","15","","","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H17 N O2 -","- C8 H17 N O2 -","- C16 H34 N2 O4 -","2","1","BK0025","Luo, J.; Ruble, J. R.; Craven, B. M.; McMullan, R. K.","Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~","Acta Crystallographica Section B","1996","52","2","357","368","10.1107/S0108768195011025","","neutron","","neutron","","","0.076","","","0.09","","","","","2.703","2.703","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101475","5.75","0.001","7.486","0.002","10.622","0.004","105.81","0.02","93.66","0.02","97.66","0.02","433.6","0.2","15","","","","","","","","","","","5","P -1","-P 1","2","","","","- C8 H6 D11 N O2 -","- C8 H6 D11 N O2 -","- C16 H12 D22 N2 O4 -","2","1","BK0025","Luo, J.; Ruble, J. R.; Craven, B. M.; McMullan, R. K.","Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~","Acta Crystallographica Section B","1996","52","2","357","368","10.1107/S0108768195011025","","neutron","1.0462","neutron","","","0.035","","","0.049","","","","","1.373","1.373","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101476","4.251","0.002","4.463","0.003","10.86","0.003","90","","90","","90","","206.04","0.18","293","","","","","","","","","","","3","P 21 n m","P -2 2ac","31","","","","- B4 O7 Pb -","- B4 O7 Pb -","- B8 O14 Pb2 -","2","0.5","BM0004","Corker, D. L.; Glazer, A. M.","Structure and optical non-linearity of PbO.2B~2~O~3~","Acta Crystallographica Section B","1996","52","2","260","265","10.1107/S0108768195013310","","","0.71069","MoKα","","","2.23","","","2.52","","","","","1.07","1.07","","","","","has coordinates","208158","2020-10-21","18:00:00",""
"2101477","4.9839","0.0001","8.5544","0.0002","9.2413","0.0002","90","","90","","90","","393.996","0.015","298","","","","","","","","","","","3","P n a 21","P 2c -2n","","","","","- Al Fe O3 -","- Al Fe O3 -","- Al8 Fe8 O24 -","8","2","BR0041","Bouree, F.; Baudour, J. L.; Elbadraoui, E.; Musso, J.; Laurent, C.; Rousset, A.","Crystal and magnetic structure of piezoelectric, ferrimagnetic and magnetoelectric aluminium iron oxide FeAlO~3~ from neutron powder diffraction","Acta Crystallographica Section B","1996","52","2","217","222","10.1107/S0108768195010330","","neutron","1.2268","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101478","4.9792","0.0001","8.5466","0.0002","9.2345","0.0002","90","","90","","90","","392.976","0.015","30","","","","","","","","","","","3","P n a 21","P 2c -2n","","","","","- Al Fe O3 -","- Al Fe O3 -","- Al8 Fe8 O24 -","8","2","BR0041","Bouree, F.; Baudour, J. L.; Elbadraoui, E.; Musso, J.; Laurent, C.; Rousset, A.","Crystal and magnetic structure of piezoelectric, ferrimagnetic and magnetoelectric aluminium iron oxide FeAlO~3~ from neutron powder diffraction","Acta Crystallographica Section B","1996","52","2","217","222","10.1107/S0108768195010330","","neutron","1.2268","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101479","9.469","0.005","14.752","0.007","10.859","0.005","90","","90","","90","","1516.9","1.3","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","","","","","- C7 H3 Cl N2 O2 -","- C7 H3 Cl N2 O2 -","- C56 H24 Cl8 N16 O16 -","8","1","CR0483","Britton, D.; Cramer, C. J.","Structures of four <i>o</i>-nitrobenzonitriles","Acta Crystallographica Section B","1996","52","2","344","351","10.1107/S0108768195010500","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101480","9.969","0.002","14.728","0.004","10.179","0.003","90","","90","","90","","1494.5","0.7","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","","","","","- C8 H6 N2 O2 -","- C8 H6 N2 O2 -","- C64 H48 N16 O16 -","8","1","CR0483","Britton, D.; Cramer, C. J.","Structures of four <i>o</i>-nitrobenzonitriles","Acta Crystallographica Section B","1996","52","2","344","351","10.1107/S0108768195010500","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101481","7.889","0.002","15.064","0.012","7.311","0.004","90","","118.22","0.03","90","","765.6","0.8","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C7 H3 Cl N2 O2 -","- C7 H3 Cl N2 O2 -","- C28 H12 Cl4 N8 O8 -","4","1","CR0483","Britton, D.; Cramer, C. J.","Structures of four <i>o</i>-nitrobenzonitriles","Acta Crystallographica Section B","1996","52","2","344","351","10.1107/S0108768195010500","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101482","13.081","0.006","9.027","0.004","6.545","0.003","90","","90","","90","","772.8","0.6","","","","","","","","","","","","4","P b c n","-P 2n 2ab","","","","","- C7 H3 N3 O4 -","- C7 H3 N3 O4 -","- C28 H12 N12 O16 -","4","0.5","CR0483","Britton, D.; Cramer, C. J.","Structures of four <i>o</i>-nitrobenzonitriles","Acta Crystallographica Section B","1996","52","2","344","351","10.1107/S0108768195010500","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101483","12.5048","0.0004","3.8724","0.0002","18.5041","0.0007","90","","104.131","0.003","90","","868.92","0.06","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C18 H8 N4 Se4 -","- C18 H8 N4 Se4 -","- C36 H16 N8 Se8 -","2","0.5","CR0487","Corfield, P. W. R.; La Placa, S. J.","Structure of the charge-transfer salt 2,2',5,5'-tetraselenafulvalene‒7,7,8,8-tetracyano-<i>p</i>-quinodimethane (TSeF‒TCNQ)","Acta Crystallographica Section B","1996","52","2","384","387","10.1107/S0108768195012286","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101484","12.0643","0.0003","12.0643","0.0003","12.0643","0.0003","90","","90","","90","","1756","","293","2","","","","","","","","","Val Malenco, Italy","4","I a -3 d","-I 4bd 2c 3","230","","","Andradite","- Ca3 Fe2 O12 Si3 -","- Ca3 Fe2 O12 Si3 -","- Ca24 Fe16 O96 Si24 -","8","0.0833333","CR0497","Pilati, T.; Demartin, F.; Gramaccioli, C. M.","Atomic displacement parameters for garnets: a lattice-dynamical evaluation","Acta Crystallographica Section B","1996","52","2","239","250","10.1107/S0108768195010925","","","0.71073","MoKα","","","0.011","","","0.013","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:08",""
"2101485","13.742","0.002","11.058","0.0007","16.7504","0.0014","90","","96.644","0.011","90","","2528.3","0.5","295","2","295","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","","","- C52 H49 F6 P5 Pt2 S -","- C52 H48 F6 P5 Pt2 S -","- C104 H96 F12 P10 Pt4 S2 -","2","0.5","FG0001","Clegg, William; Capdevila, Mercè; González-Duarte, Pilar; Sola, Joan","Structural investigation of homonuclear Pt~2~ and heteronuclear PdPt complexes containing a metal‒metal bond bridged by hydrido and sulfido ligands","Acta Crystallographica Section B","1996","52","2","270","276","10.1107/S0108768195010640","","","0.71073","MoKα","","0.0609","0.0295","","0.0858","0.0683","","","","1.097","1.063","1.063","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101486","13.724","0.004","11.097","0.002","16.74","0.004","90","","96.77","0.03","90","","2531.6","1.1","295","2","295","2","","","","","","","","7","P 1 2/n 1","-P 2yac","13","","","","- C52 H49 F6 P5 Pd Pt S -","- C52 H49 F6 P5 Pd0.974 Pt1.026 S -","- C104 H98 F12 P10 Pd1.948 Pt2.052 S2 -","2","0.5","FG0001","Clegg, William; Capdevila, Mercè; González-Duarte, Pilar; Sola, Joan","Structural investigation of homonuclear Pt~2~ and heteronuclear PdPt complexes containing a metal‒metal bond bridged by hydrido and sulfido ligands","Acta Crystallographica Section B","1996","52","2","270","276","10.1107/S0108768195010640","","","0.71073","MoKα","","0.082","0.0366","","0.1001","0.081","","","","1.046","1.082","1.082","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101487","13.689","0.004","21.857","0.007","16.662","0.005","90","","95.92","0.03","90","","4959","3","160","1","160","1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C52 H49 F6 P5 Pt2 S -","- C52 H48.96 F6 P5 Pt2 S -","- C208 H195.84 F24 P20 Pt8 S4 -","4","1","FG0001","Clegg, William; Capdevila, Mercè; González-Duarte, Pilar; Sola, Joan","Structural investigation of homonuclear Pt~2~ and heteronuclear PdPt complexes containing a metal‒metal bond bridged by hydrido and sulfido ligands","Acta Crystallographica Section B","1996","52","2","270","276","10.1107/S0108768195010640","","","0.71073","MoKα","","0.0872","0.0385","","0.1163","0.085","","","","1.099","1.054","1.054","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101488","11.559","0.002","8.018","0.001","11.697","0.002","90","","98.01","0.01","90","","1073.5","0.3","223","","223","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,3,5,7-tetranitro-3,7-diazabicyclo[3.3.0]octane","","- C6 H8 N6 O8 -","- C6 H8 N6 O8 -","- C24 H32 N24 O32 -","4","1","FG0002","Ammon, H. L.; Du, Z.; Gilardi, R. D.; Dave, P. R.; Forohar, F.; Axenrod, T.","Structure of 1,3,5,7-tetranitro-3,7-diazabicyclo-[3.3.0]octane. Structure solution from molecular packing analysis","Acta Crystallographica Section B","1996","52","2","352","356","10.1107/S0108768195010652","","","1.54178","CuKα","","","0.038","","","0.044","","","","","2.06","2.06","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101489","9.47","0.003","9.034","0.003","14.08","0.004","90","","95.81","0.03","90","","1198.4","0.6","200","","","","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C6 H24 Cl9 N3 Sb2 -","- C8 H32 Cl9 N4 Sb2 -","- C16 H64 Cl18 N8 Sb4 -","2","1","HR0024","Zaleski, J.; Pietraszko, A.","Structure at 200 and 298 K and X-ray investigations of the phase transition at 242 K of [NH~2~(CH~3~)~2~]~3~Sb~2~Cl~9~ (DMACA)","Acta Crystallographica Section B","1996","52","2","287","295","10.1107/S0108768195010615","","","0.71073","MoKα","","","0.0241","","","0.0252","","","","","0.95","0.95","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101490","9.686","0.003","9.037","0.003","14.066","0.004","90","","95.57","0.03","90","","1225.4","0.7","298","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H24 Cl9 N3 Sb2 -","- C10 H46 Cl9 N8 Sb2 -","- C20 H92 Cl18 N16 Sb4 -","2","0.5","HR0024","Zaleski, J.; Pietraszko, A.","Structure at 200 and 298 K and X-ray investigations of the phase transition at 242 K of [NH~2~(CH~3~)~2~]~3~Sb~2~Cl~9~ (DMACA)","Acta Crystallographica Section B","1996","52","2","287","295","10.1107/S0108768195010615","","","0.71073","MoKα","","","0.0336","","","0.0347","","","","","1.26","1.26","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101491","8.534","0.004","9.352","0.001","12.371","0.002","92.59","0.01","96.16","0.02","116.05","0.02","877.2","0.5","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H22 N4 O6 -","- C16 H22 N4 O6 -","- C32 H44 N8 O12 -","2","1","HU0428","Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.","The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization","Acta Crystallographica Section B","1996","52","2","376","383","10.1107/S0108768195012006","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101492","7.9","0.004","10.061","0.008","12.048","0.004","71.37","0.05","78.13","0.03","72.17","0.05","857.6","0.9","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H22 N4 O6 -","- C16 H22 N4 O6 -","- C32 H44 N8 O12 -","2","1","HU0428","Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.","The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization","Acta Crystallographica Section B","1996","52","2","376","383","10.1107/S0108768195012006","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101493","8.558","0.002","11.077","0.002","11.437","0.003","108.57","0.02","94.37","0.02","99.77","0.02","1002.9","0.4","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H22 N4 O6 -","- C20 H22 N4 O6 -","- C40 H44 N8 O12 -","2","1","HU0428","Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.","The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization","Acta Crystallographica Section B","1996","52","2","376","383","10.1107/S0108768195012006","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101494","10.357","0.004","14.578","0.005","12.676","0.002","90","","97.99","0.03","90","","1895.3","1","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H22 N4 O6 -","- C20 H22 N4 O6 -","- C80 H88 N16 O24 -","4","1","HU0428","Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.","The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization","Acta Crystallographica Section B","1996","52","2","376","383","10.1107/S0108768195012006","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101495","34.845","0.009","10.013","0.004","10.918","0.004","90","","90","","90","","3809","2","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H23 N3 O2 -","- C21 H23 N3 O2 -","- C168 H184 N24 O16 -","8","1","KA0029","André, C.; Luger, P.; Lotz, S.; Fehlhammer, W.-P.","The crystal packing modes of three sterically overcrowded imidazole derivatives","Acta Crystallographica Section B","1996","52","2","369","375","10.1107/S0108768195011293","","","1.5418","CuKα","","","0.061","","","0.038","","","","","1.84","1.84","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101496","8.321","0.002","12.411","0.004","17.008","0.006","90","","90","","90","","1756.4","0.9","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H21 N3 O2 -","- C19 H21 N3 O2 -","- C76 H84 N12 O8 -","4","1","KA0029","André, C.; Luger, P.; Lotz, S.; Fehlhammer, W.-P.","The crystal packing modes of three sterically overcrowded imidazole derivatives","Acta Crystallographica Section B","1996","52","2","369","375","10.1107/S0108768195011293","","","1.5418","CuKα","","","0.035","","","0.033","","","","","4.06","4.06","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101497","16.607","0.002","11.427","0.003","9.668","0.002","90","0.02","114.38","0.02","90","0.02","1671.1","0.6","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C19 H21 N3 -","- C19 H21 N3 -","- C76 H84 N12 -","4","1","KA0029","André, C.; Luger, P.; Lotz, S.; Fehlhammer, W.-P.","The crystal packing modes of three sterically overcrowded imidazole derivatives","Acta Crystallographica Section B","1996","52","2","369","375","10.1107/S0108768195011293","","","1.5418","CuKα","","","0.038","","","0.037","","","","","4.52","4.52","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101498","16.393","0.007","9.235","0.008","11.176","0.012","90","","128.01","0.07","90","","1333","2","293","","","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C18 H36 Cl2 N2 Pd2 S4 -","- C18 H36 Cl2 N2 Pd2 S4 -","- C36 H72 Cl4 N4 Pd4 S8 -","2","0.5","LI0206","Nyburg, S. C.","Structure of a twin initially solved from a partial data set: di-μ-chlorobis-[di-<i>n</i>-butyldithiocarbamato]dipalladium","Acta Crystallographica Section B","1996","52","2","328","331","10.1107/S0108768195012808","","","0.7107","Mo","","","0.053","","","0.06","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101499","3.56658","0.00007","3.56658","0.00007","3.56658","0.00007","90","","90","","90","","45.3687","0.0015","","","","","","","","","","","","1","F d -3 m","-F 4vw 2vw 3","","","","","- C -","- C -","- C8 -","8","","OH0046","Yamanaka, T.; Morimoto, S.","Isotope effect on anharmonic thermal atomic vibration and κ refinement of ^12^C and ^3^C diamond","Acta Crystallographica Section B","1996","52","2","232","238","10.1107/S0108768195010810","","","0.69715","synchroton","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2101500","12.206","0.007","14.451","0.006","6.25","0.004","90","","90","","90","","1102.4","1.1","294","","","","","","","","","","","5","P 21 21 2","P 2 2ab","18","","","","- C4 H16 N Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0054","Suzuki, E.; Muta, T.; Nozaki, R.; Shiozaki, Y.","Modification of crystal structure of ammonium Rochelle salt [NaNH~4~(+)-C~4~H~4~O~6~.4H~2~O] owing to the replacement of NH~4~ ions with K ions","Acta Crystallographica Section B","1996","52","2","296","302","10.1107/S0108768195010822","","","0.70926","MoKα~1~","","","0.038","","","0.032","","","","","1.2116","1.2116","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101501","12.172","0.004","14.421","0.004","6.239","0.002","90","","90","","90","","1095.2","0.6","294","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H15.76 K0.06 N0.94 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0054","Suzuki, E.; Muta, T.; Nozaki, R.; Shiozaki, Y.","Modification of crystal structure of ammonium Rochelle salt [NaNH~4~(+)-C~4~H~4~O~6~.4H~2~O] owing to the replacement of NH~4~ ions with K ions","Acta Crystallographica Section B","1996","52","2","296","302","10.1107/S0108768195010822","","","0.70926","MoKα~1~","","","0.0398","","","0.0298","","","","","0.7314","0.7314","","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2101502","12.165","0.009","14.42","0.007","6.239","0.004","90","","90","","90","","1094","1","294","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H15.6 K0.1 N0.9 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0054","Suzuki, E.; Muta, T.; Nozaki, R.; Shiozaki, Y.","Modification of crystal structure of ammonium Rochelle salt [NaNH~4~(+)-C~4~H~4~O~6~.4H~2~O] owing to the replacement of NH~4~ ions with K ions","Acta Crystallographica Section B","1996","52","2","296","302","10.1107/S0108768195010822","","","0.70926","MoKα~1~","","","0.0355","","","0.0272","","","","","0.8604","0.8604","","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2101504","7.313","0.004","17.156","0.004","7.64","0.004","90","","92.71","0.05","90","","957.5","0.8","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C10 H8 Cl N O2 -","- C10 H8 Cl N O2 -","- C40 H32 Cl4 N4 O8 -","4","1","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101505","19.141","0.004","5.154","0.002","10.323","0.003","90","","116.23","0.02","90","","913.5","0.5","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C10 H8 Cl N O2 -","- C10 H8 Cl N O2 -","- C40 H32 Cl4 N4 O8 -","4","1","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101506","61.08","0.01","12.115","0.007","7.674","0.005","90","","90","","90","","5679","5","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","","","","","- C10 H8 Cl N O2 -","- C10 H8 Cl N O2 -","- C240 H192 Cl24 N24 O48 -","24","3","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101507","20.244","0.005","4.829","0.002","10.728","0.004","90","","116.3","0.01","90","","940.2","0.6","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C10 H8 Cl N O2 -","- C10 H8 Cl N O2 -","- C40 H32 Cl4 N4 O8 -","4","1","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101508","5.645","0.003","9.713","0.004","10.019","0.004","116.02","0.03","92.67","0.05","100.12","0.04","481.2","0.4","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H8 Br N O2 -","- C10 H8 Br N O2 -","- C20 H16 Br2 N2 O4 -","2","1","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101509","8.939","0.002","8.939","0.002","10.893","0.002","90","","90","","120","","753.8","0.3","298","","","","","","","","","","","5","P 64 2 2","P 64 2 (0 0 2)","181","","","","- C4 H8 N O10 Ti -","- C4 H8 N O10 Ti -","- C12 H24 N3 O30 Ti3 -","3","0.25","AS0695","Sheu, H. S.; Wu, J. C.; Wang, Y.; English, R. B.","Charge density studies in NH~4~[Ti(C~2~O~4~)~2~].2H~2~O crystals at two wavelengths","Acta Crystallographica Section B","1996","52","3","458","464","10.1107/S0108768195012900","","","0.7107","MoKα","","","0.031","","","0.028","","","","","1.82","1.82","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101510","8.931","0.002","8.931","0.002","10.893","0.001","90","","90","","120","","752.5","0.2","130","","","","","","","","","","","5","P 64 2 2","P 64 2 (0 0 2)","181","","","","- C4 H8 N O10 Ti -","- C4 H8 N O10 Ti -","- C12 H24 N3 O30 Ti3 -","3","0.25","AS0695","Sheu, H. S.; Wu, J. C.; Wang, Y.; English, R. B.","Charge density studies in NH~4~[Ti(C~2~O~4~)~2~].2H~2~O crystals at two wavelengths","Acta Crystallographica Section B","1996","52","3","458","464","10.1107/S0108768195012900","","","0.7107","MoKα","","","0.025","","","0.024","","","","","2.68","2.68","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101511","8.947","0.002","8.947","0.002","10.898","0.001","90","","90","","120","","755.5","0.2","298","","","","","","","","","","","5","P 64 2 2","P 64 2 (0 0 2)","181","","","","- C4 H8 N O10 Ti -","- C4 H8 N O10 Ti -","- C12 H24 N3 O30 Ti3 -","3","0.25","AS0695","Sheu, H. S.; Wu, J. C.; Wang, Y.; English, R. B.","Charge density studies in NH~4~[Ti(C~2~O~4~)~2~].2H~2~O crystals at two wavelengths","Acta Crystallographica Section B","1996","52","3","458","464","10.1107/S0108768195012900","","","0.5609","AgKα","","","0.035","","","0.03","","","","","1.86","1.86","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101512","10.605","0.001","10.605","0.001","10.605","0.001","90","","90","","90","","1192.7","0.19","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","","","- Ho2 O3 -","- Ho2 O3 -","- Ho32 O48 -","16","0.333333","AS0696","Maslen, E. N.; Streltsov, V. A.; Ishizawa, N.","A synchrotron X-ray study of the electron density in <i>C</i>-type rare earth oxides","Acta Crystallographica Section B","1996","52","3","414","422","10.1107/S0108768195013371","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101513","12.681","0.003","12.681","0.003","16.124","0.005","90","","90","","120","","2245.5","1","","","","","","","","","","","","3","P 3 1 c","P 3 -2c","","","","","- C29 H29 Ta -","- C40 H42 Ta -","- C160 H168 Ta4 -","4","0.666667","BK0026","Schaefer, W. P.; Marsh, R. E.; Rodriguez, G.; Bazan, G. C.","A tribenzylidenemethane‒tantalum compound: some experiences with `inversion twinning'","Acta Crystallographica Section B","1996","52","3","465","470","10.1107/S0108768195013255","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101514","5.503","0.004","5.495","0.004","25.531","0.005","90","","90","","90","","772","0.8","","","","","","","","","","","","4","A 21 a m","A -2 2a","36","","","","- Bi2 Nb2 O9 Pb -","- Bi2 Nb2 O9 Pb -","- Bi8 Nb8 O36 Pb4 -","4","0.5","BR0024","Srikanth, V.; Idink, H.; White, W. B.; Subbarao, E. C.; Rajagopal, H.; Sequeira, A.","Cation disorder in ferroelectric PbBi~2~Nb~2~O~9~","Acta Crystallographica Section B","1996","52","3","432","439","10.1107/S0108768195015072","","neutron","1.216","neutron","","","","","","","","","","","","","","","","","has coordinates","198481","2020-10-21","18:00:00",""
"2101515","5.504","0.003","5.487","0.003","25.511","0.005","90","","90","","90","","770.4","0.6","","","","","","","","","","","","4","A 21 a m","A -2 2a","36","","","","- Bi2 Nb2 O9 Pb -","- Bi2 Nb2 O9 Pb -","- Bi8 Nb8 O36 Pb4 -","4","0.5","BR0024","Srikanth, V.; Idink, H.; White, W. B.; Subbarao, E. C.; Rajagopal, H.; Sequeira, A.","Cation disorder in ferroelectric PbBi~2~Nb~2~O~9~","Acta Crystallographica Section B","1996","52","3","432","439","10.1107/S0108768195015072","","neutron","1.216","neutron","","","","","","","","","","","","","","","","","has coordinates","198481","2020-10-21","18:00:00",""
"2101516","8.871","0.003","6.78","0.003","5.023","0.001","90","","90","","90","","302.11","0.18","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","α-sodium cobalt phosphate","","- Co Na O4 P -","- Co Na O4 P -","- Co4 Na4 O16 P4 -","4","0.5","BR0046","Hammond, R.; Barbier, J.","Structural chemistry of NaCoPO~4~","Acta Crystallographica Section B","1996","52","3","440","449","10.1107/S0108768195016259","","","0.56086","AgKα","","0.0602","0.0308","","0.0653","0.0603","","","","0.797","0.936","0.936","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101517","10.166","0.001","10.166","0.001","23.881","0.005","90","","90","","120","","2137.4","0.5","293","2","293","2","","","","","","","","4","P 65","P 65","170","","/b-sodium cobalt phosphate","","- Co Na O4 P -","- Co Na O4 P -","- Co24 Na24 O96 P24 -","24","4","BR0046","Hammond, R.; Barbier, J.","Structural chemistry of NaCoPO~4~","Acta Crystallographica Section B","1996","52","3","440","449","10.1107/S0108768195016259","","","0.56086","AgKα","","0.0768","0.0456","","0.0868","0.0794","","","","0.939","1.024","1.024","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101518","8.4668","0.0003","8.5533","0.0004","12.4657","0.0006","90","","90.341","0.003","90","","902.74","0.07","293","2","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C8 H4 N4 O6 -","- C8 H4 N4 O6 -","- C32 H16 N16 O24 -","4","1","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.0314","","","0.0874","","","","","1.051","1.051","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101519","6.9774","0.0006","13.083","0.001","20.401","0.001","90","","90","","90","","1862.3","0.2","293","2","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C8 H4 N4 O6 -","- C8 H4 N4 O6 -","- C64 H32 N32 O48 -","8","2","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.035","","","0.0922","","","","","1.064","1.064","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101520","7.4744","0.0009","11.9265","0.0009","10.491","0.0005","90","","97.513","0.007","90","","927.18","0.14","293","2","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H7 N3 O5 -","- C8 H7 N3 O5 -","- C32 H28 N12 O20 -","4","1","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.0506","","","0.1431","","","","","1.073","1.073","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101521","7.2066","0.0005","8.4502","0.0005","14.4709","0.0007","90","","99.707","0.005","90","","868.62","0.09","293","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H4 Cl2 N2 O2 -","- C8 H4 Cl2 N2 O2 -","- C32 H16 Cl8 N8 O8 -","4","1","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.028","","","0.0771","","","","","1.079","1.079","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101522","6.1501","0.0004","8.3787","0.0004","13.7356","0.001","107.407","0.005","99.304","0.006","95.032","0.004","659.5","0.08","293","2","","","","","","","","","","5","P -1","-P 1","2","","","","- C11 H11 Cl2 N3 O3 -","- C11 H11 Cl2 N3 O3 -","- C22 H22 Cl4 N6 O6 -","2","1","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.0425","","","0.1276","","","","","1.078","1.078","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101523","8.856","0.001","8.856","0.001","7.017","0.002","90","","90","","120","","476.6","0.2","113","1","","","","","","","","","","6","P -3 m 1","-P 3 2""","","","","","- C8 H24 Co Li N8 O12 -","- C8 H24 Co Li N8 O12 -","- C8 H24 Co Li N8 O12 -","1","0.0833333","CR0508","Bianchi, R.; Gatti, C.; Adovasio, V.; Nardelli, M.","Theoretical and experimental (113 K) electron-density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III)","Acta Crystallographica Section B","1996","52","3","471","478","10.1107/S0108768195016879","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101524","8.856","0.001","8.856","0.001","7.017","0.002","90","","90","","120","","476.6","0.2","113","1","","","","","","","","","","6","P -3 m 1","-P 3 2""","","","","","- C8 H24 Co Li N8 O12 -","- C8 H24 Co Li N8 O12 -","- C8 H24 Co Li N8 O12 -","1","0.0833333","CR0508","Bianchi, R.; Gatti, C.; Adovasio, V.; Nardelli, M.","Theoretical and experimental (113 K) electron-density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III)","Acta Crystallographica Section B","1996","52","3","471","478","10.1107/S0108768195016879","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101526","7.204","0.006","13.67","0.011","6.041","0.006","90","","90","","90","","594.9","0.9","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C4 H8 O3 S -","- C4 H8 O3 S -","- C16 H32 O12 S4 -","4","1","HU0421","Hellier, D.G.; Luger, P.; Buschmann, J.","Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K","Acta Crystallographica Section B","1996","52","3","505","508","10.1107/S0108768195012912","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101527","18.238","0.006","10.265","0.003","6.616","0.002","90","","90","","90","","1238.6","0.7","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C4 H8 O3 S -","- C4 H8 O3 S -","- C32 H64 O24 S8 -","8","2","HU0421","Hellier, D.G.; Luger, P.; Buschmann, J.","Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K","Acta Crystallographica Section B","1996","52","3","505","508","10.1107/S0108768195012912","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101528","6.06","0.003","11.185","0.008","9.186","0.004","90","","101.32","0.04","90","","610.5","0.6","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 O3 S -","- C4 H8 O3 S -","- C16 H32 O12 S4 -","4","1","HU0421","Hellier, D.G.; Luger, P.; Buschmann, J.","Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K","Acta Crystallographica Section B","1996","52","3","505","508","10.1107/S0108768195012912","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101529","7.81","0.002","15.007","0.003","18.326","0.003","90","","90","","90","","2147.9","0.8","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C21 H25 Cl N2 O4 -","- C21 H25 Cl N2 O4 -","- C84 H100 Cl4 N8 O16 -","4","1","HU0429","Declercq, J.-P.; Dubourg, A.; Payrastre, C.; Mazières, M.-R.; Madaule, Y.; Wolf, J.-G.","Structure of 1,5-bis(dimethylamino)-1,5-diphenylpentadienylium perchlorate and modelling of pentadienylium salts (cyanine dyes)","Acta Crystallographica Section B","1996","52","3","500","504","10.1107/S0108768195012559","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101530","6.234","0.002","15.628","0.003","30.749","0.01","90","","90","","90","","2995.7","1.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C27 H50 O6 -","- C27 H50 O6 -","- C108 H200 O24 -","4","1","NA0072","Suwińska, K.; Kutner, A.","Crystal and molecular structure of 1,25-dihydroxycholecalciferol","Acta Crystallographica Section B","1996","52","3","550","554","10.1107/S0108768195017071","","","1.54178","CuKα","","0.2232","0.0803","","0.2751","0.1854","","","","0.974","1.212","1.212","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101531","21.916","0.004","15.207","0.002","14.052","0.002","90","","101.56","0.01","90","","4588.2","1.2","295","","295","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","1-(2-Methoxyphenyl)-4-[-(2-phtalimido)butylpiperazine hydrobromide emihydrate (NAN-190.HBr)","","- C23 H29 Br N3 O3.5 -","- C23 H29 Br N3 O3.5 -","- C184 H232 Br8 N24 O28 -","8","1","NA0073","Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.","Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes","Acta Crystallographica Section B","1996","52","3","509","518","10.1107/S0108768195014765","","","0.71069","MoKα","","","0.035","","","0.036","","","","","1.37","1.37","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101532","9.781","0.002","35.04","0.005","11","0.002","90","","97.72","0.01","90","","3735.8","1.2","295","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-Phenyl-imidocarbonimidic diamide (1-Phenylbiguanide)","","- C8 H11 N5 -","- C8 H11 N5 -","- C128 H176 N80 -","16","4","NA0073","Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.","Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes","Acta Crystallographica Section B","1996","52","3","509","518","10.1107/S0108768195014765","","","0.71069","MoKα","","","0.07","","","0.073","","","","","1.63","1.63","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101533","8.48","0.003","9.84","0.003","10.158","0.004","90.04","0.03","111.77","0.03","105.07","0.03","755.6","0.5","295","","295","","","","","","","","","5","P -1","-P 1","2","","8-Methyl-8-azabiciclo[3.2.1]oct-3-yl-3,5-dichlorobenzoate (MDL 72222)","","- C15 H17 Cl2 N O2 -","- C15 H17 Cl2 N O2 -","- C30 H34 Cl4 N2 O4 -","2","1","NA0073","Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.","Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes","Acta Crystallographica Section B","1996","52","3","509","518","10.1107/S0108768195014765","","","0.71069","MoKα","","","0.07","","","0.082","","","","","1.73","1.73","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101534","9.014","0.002","14.917","0.002","12.412","0.002","90","","108.84","0.01","90","","1579.5","0.5","295","","295","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","1,2,3,4,10,14b-Hexahydro-2-methyldibenzo[c,f]pyrizino [1,2-a]azepine hydrochloride (Mianserin.HCl)","","- C18 H21 Cl N2 -","- C18 H21 Cl N2 -","- C72 H84 Cl4 N8 -","4","1","NA0073","Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.","Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes","Acta Crystallographica Section B","1996","52","3","509","518","10.1107/S0108768195014765","","","0.71069","MoKα","","","0.063","","","0.051","","","","","1.61","1.61","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101535","8.3922","0.0003","8.3922","0.0003","8.3922","0.0003","90","","90","","90","","591.05","0.04","","","","","","","","","","","","2","F d -3 m {origin @ centre (-3m)}","-F 4vw 2vw 3","","","","","- Fe3 O4 -","- Fe3 O4 -","- Fe24 O32 -","8","","OH0051","Okudera, H.; Kihara, K.; Matsumoto, T.","Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K","Acta Crystallographica Section B","1996","52","3","450","457","10.1107/S0108768196000845","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101536","7.333","0.006","7.93","0.02","10.81","0.02","90","","98","0.1","90","","622.5","","130","5","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H19 N4 O7 P -","- C6 H19 N4 O7 P -","- C12 H38 N8 O14 P2 -","2","1","PA0310","Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W.","Electron density study of a new non-linear optical material: <small>L</small>-arginine phosphate monohydrate (LAP). Comparison between <i>X</i>‒<i>X</i> and <i>X</i>‒(<i>X</i> + <i>N</i>) refinements","Acta Crystallographica Section B","1996","52","3","519","534","10.1107/S0108768195015205","","neutron","0.8302","neutron","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101537","7.319","0.001","7.912","0.002","10.779","0.003","90","","98.05","0.02","90","","618","","130","3","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H19 N4 O7 P -","- C6 H19 N4 O7 P -","- C12 H38 N8 O14 P2 -","2","1","PA0310","Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W.","Electron density study of a new non-linear optical material: <small>L</small>-arginine phosphate monohydrate (LAP). Comparison between <i>X</i>‒<i>X</i> and <i>X</i>‒(<i>X</i> + <i>N</i>) refinements","Acta Crystallographica Section B","1996","52","3","519","534","10.1107/S0108768195015205","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101538","7.319","0.001","7.912","0.002","10.779","0.003","90","","98.05","0.02","90","","618","","130","3","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H19 N4 O7 P -","- C6 H19 N4 O7 P -","- C12 H38 N8 O14 P2 -","2","1","PA0310","Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W.","Electron density study of a new non-linear optical material: <small>L</small>-arginine phosphate monohydrate (LAP). Comparison between <i>X</i>‒<i>X</i> and <i>X</i>‒(<i>X</i> + <i>N</i>) refinements","Acta Crystallographica Section B","1996","52","3","519","534","10.1107/S0108768195015205","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101539","7.7294","0.0001","4.24697","0.00007","10.7374","0.0001","90","","90","","90","","352.472","0.008","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- H I O Sr -","- H I O Sr -","- H4 I4 O4 Sr4 -","4","0.5","SE0177","Peter, S.; Cockcroft, J. K.; Roisnel, T.; Lutz, H. D.","Distance limits of OH···<i>Y</i> hydrogen bonds (<i>Y</i> = Cl, Br, I) in solid hydroxides, structure refinement of laurionite-type Ba(OD)I, Sr(OD)I and Sr(OH)I by neutron and synchrotron X-ray powder diffraction","Acta Crystallographica Section B","1996","52","3","423","427","10.1107/S0108768195013449","","","0.85","synchrotron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101540","10.674","0.001","10.79","0.001","10.543","0.001","90","","99.97","0.01","90","","1195.9","0.2","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H8 K2 O7 S2 -","- C7 H8 K2 O7 S2 -","- C28 H32 K8 O28 S8 -","4","1","SE0184","Nagel, N.; Eller, P.; Bock, H.","Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel substituents?","Acta Crystallographica Section B","1996","52","3","562","568","10.1107/S0108768195014170","","","0.71073","MoKα","","0.0511","0.0389","","0.1095","0.097","","","","1.063","1.083","1.083","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101541","10.891","0.002","6.657","0.002","21.212","0.003","90","","101.64","0.02","90","","1506.3","0.6","200","2","200","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C10 H17 K N O6.5 S2 -","- C10 H17 K N O6.5 S2 -","- C40 H68 K4 N4 O26 S8 -","4","1","SE0184","Nagel, N.; Eller, P.; Bock, H.","Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel substituents?","Acta Crystallographica Section B","1996","52","3","562","568","10.1107/S0108768195014170","","","0.71073","MoKα","","0.0449","0.0329","","0.1057","0.0931","","","","1.047","1.109","1.109","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101542","10.717","","7.762","","7.418","","71.078","","82.838","","78.941","","571.585","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C11 H14 N6 -","- C11 H14 N6 -","- C22 H28 N12 -","2","1","SH0073","Karfunkel, H. R.; Wu, Z. J.; Burkhard, A.; Rihs, G.; Sinnreich, D.; Buerger, H. M.; Stanek, J.","Crystal packing calculations and Rietveld refinement in elucidating the crystal structures of two modifications of 4-amidinoindanone guanylhydrazone","Acta Crystallographica Section B","1996","52","3","555","561","10.1107/S0108768195017174","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101543","8.09","0.001","7.929","0.001","17.518","0.002","90","","90","0.01","90","","1123.7","0.2","296","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C11 H14 N6 -","- C11 H14 N6 -","- C44 H56 N24 -","4","1","SH0073","Karfunkel, H. R.; Wu, Z. J.; Burkhard, A.; Rihs, G.; Sinnreich, D.; Buerger, H. M.; Stanek, J.","Crystal packing calculations and Rietveld refinement in elucidating the crystal structures of two modifications of 4-amidinoindanone guanylhydrazone","Acta Crystallographica Section B","1996","52","3","555","561","10.1107/S0108768195017174","","","1.5418","CuKα","","","0.056","","","0.063","","","","","1.18","1.18","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101544","18.086","0.001","6.983","0.001","14.363","0.001","90","","90","","90","","1814","0.3","100","2","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C18 H20 Cl2 N2 O4 -","- C18 H20 Cl2 N2 O4 -","- C72 H80 Cl8 N8 O16 -","4","0.5","AN0523","Wozniak, K.; Wilson, C. C.; Knight, K. S.; Jones, W.; Grech, E.","Neutron diffraction of a complex of 1,8-bis(dimethylamino)naphthalene with 1,2-dichloromaleic acid","Acta Crystallographica Section B","1996","52","4","691","696","10.1107/S0108768196003023","","neutron","","neutron","","0.0718","0.0703","","0.1509","0.1428","","","","","1.067","1.067","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101545","12.1793","0.0007","5.6591","0.0005","7.1323","0.0004","90","0.007","90","0.005","90","0.007","491.59","0.06","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","diyttrium_barium_copper(II)_pentoxide","","- Ba Cu O5 Y2 -","- Ba Cu O5 Y2 -","- Ba4 Cu4 O20 Y8 -","4","0.5","AS0699","Hsu, Rebekah M.; Maslen, Edward N.; Ishizawa, Nobuo","A synchrotron X-ray study of the electron density in Y~2~BaCuO~5~","Acta Crystallographica Section B","1996","52","4","569","575","10.1107/S0108768196000250","","","0.9","xray_wiggler","","0.02","0.02","","0.02","0.02","","","","3.087","3.092","3.092","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101546","13.226","0.001","7.871","0.002","14.028","0.001","90","","104.71","0.01","90","","1412.5","0.4","298","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H51 N O5 -","- C28 H51 N O5 -","- C56 H102 N2 O10 -","2","1","AS0702","Briozzo, P.; Kondo, T.; Sada, K.; Miyata, M.; Miki, K.","Structures of three inclusion compounds of cholanamide with either (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved mixture of butan-2-ol","Acta Crystallographica Section B","1996","52","4","728","733","10.1107/S0108768196004569","","","0.71073","MoKα","","","0.05","","","0.06","","","","","2.3","2.3","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101547","13.286","0.001","7.853","0.001","14.075","0.001","90","","105.12","0.01","90","","1417.7","0.2","298","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H51 N O5 -","- C28 H51 N O5 -","- C56 H102 N2 O10 -","2","1","AS0702","Briozzo, P.; Kondo, T.; Sada, K.; Miyata, M.; Miki, K.","Structures of three inclusion compounds of cholanamide with either (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved mixture of butan-2-ol","Acta Crystallographica Section B","1996","52","4","728","733","10.1107/S0108768196004569","","","0.71073","MoKα","","","0.068","","","0.082","","","","","2.63","2.63","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101548","13.251","0.001","7.869","0.001","14.045","0.001","90","","104.82","0.01","90","","1415.8","0.2","298","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H51 N O5 -","- C28 H53 N O5 -","- C56 H106 N2 O10 -","2","1","AS0702","Briozzo, P.; Kondo, T.; Sada, K.; Miyata, M.; Miki, K.","Structures of three inclusion compounds of cholanamide with either (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved mixture of butan-2-ol","Acta Crystallographica Section B","1996","52","4","728","733","10.1107/S0108768196004569","","","0.71073","MoKα","","","0.051","","","0.058","","","","","2.06","2.06","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101549","4.1198","0.0007","4.1198","0.0007","6.8831","0.0015","90","0.01","90","0.01","90","0.01","116.83","0.04","293","","293","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","Lanthanum_oxychloride","","- Cl La O -","- Cl La O -","- Cl2 La2 O2 -","2","0.125","AS0704","E. N. Maslen; V. A. Streltsov; N. R. Streltsova; N. Ishizawa","Synchrotron X-ray electron density in the layered LaOCl structure","Acta Crystallographica Section B","1996","52","4","576","579","10.1107/S0108768196003084","","","0.7","synchrotron","","0.011","0.011","","0.011","0.011","","","","1.985","1.985","1.985","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101550","11.376","0.002","6.4421","0.0008","14.419","0.003","90","","90.01","0.02","90","","1056.7","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3{5}-(2',5'-dimethoxyphenyl)pyrazole (III)","","- C11 H12 N2 O2 -","- C11 H12 N2 O2 -","- C44 H48 N8 O8 -","4","1","BM0005","Halcrow, M. A.; Powell, H. R.; Duer, M. J.","Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles","Acta Crystallographica Section B","1996","52","4","746","752","10.1107/S0108768196005204","","","1.54178","CuKα","","0.0407","0.0372","","0.1588","0.1471","","","","0.901","0.872","0.872","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101551","30.524","0.003","8.9917","0.0012","8.1542","0.0009","90","","101.057","0.008","90","","2196.5","0.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","3{5}-(3',4'-dimethoxyphenyl)pyrazole hemihydrate (IV.1/2H2O)","","- C11 H13 N2 O2.5 -","- C11 H13 N2 O2.5 -","- C88 H104 N16 O20 -","8","1","BM0005","Halcrow, M. A.; Powell, H. R.; Duer, M. J.","Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles","Acta Crystallographica Section B","1996","52","4","746","752","10.1107/S0108768196005204","","","1.54178","CuKα","","0.0423","0.0377","","0.1121","0.1058","","","","0.887","0.893","0.893","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101552","12.392","0.002","16.569","0.003","19.257","0.004","110.22","0.03","90.02","0.03","97.1","0.03","3677.8","1.4","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H4 F8 N3 O2 P3 -","- C4 H4 F8 N3 O2 P3 -","- C48 H48 F96 N36 O24 P36 -","12","6","CR0501","Wang, Z.; Willett, R. D.; Elias, A. J.; Kirchmeier, R. L.; Shreeve, J. M.","Structure of the polytypic β-form of P~3~N~3~(OCH~2~CF~2~CF~2~CH~2~O)F~4~","Acta Crystallographica Section B","1996","52","4","643","650","10.1107/S0108768195016089","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101553","6.0144","0.0005","22.4675","0.0016","12.0544","0.0005","90","","91.224","0.005","90","","1628.52","0.19","296","1","296","1","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitrophenothiazine","","- C16 H12 Cl F3 N2 O2 S -","- C16 H12 Cl F3 N2 O2 S -","- C64 H48 Cl4 F12 N8 O8 S4 -","4","1","CR0504","Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S.","Planarity of nitro-substituted phenothiazines","Acta Crystallographica Section B","1996","52","4","713","719","10.1107/S0108768196000201","","","0.71073","MoKα","","0.0948","0.038","","0.1067","0.088","","","","1.018","1.1","1.1","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101554","9.3191","0.0005","18.4382","0.0011","9.206","0.0009","90","","104.004","0.006","90","","1534.8","0.2","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","10-(4-chlorobutyl)-3-nitrophenothiazine","","- C16 H15 Cl N2 O2 S -","- C16 H15 Cl N2 O2 S -","- C64 H60 Cl4 N8 O8 S4 -","4","1","CR0504","Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S.","Planarity of nitro-substituted phenothiazines","Acta Crystallographica Section B","1996","52","4","713","719","10.1107/S0108768196000201","","","0.71073","MoKα","","0.1554","0.042","","0.1351","0.101","","","","1.025","1.16","1.16","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101555","6.9087","0.0007","11.9009","0.0004","14.3626","0.0012","85.715","0.004","78.994","0.009","82.86","0.006","1148.6","0.16","295","2","295","2","","","","","","","","6","P -1","-P 1","2","","1,3,4-trifluoro-2-nitrophenothiazine","","- C12 H5 F3 N2 O2 S -","- C12 H5 F3 N2 O2 S -","- C48 H20 F12 N8 O8 S4 -","4","2","CR0504","Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S.","Planarity of nitro-substituted phenothiazines","Acta Crystallographica Section B","1996","52","4","713","719","10.1107/S0108768196000201","","","0.71073","MoKα","","0.1619","0.051","","0.1914","0.116","","","","1.025","1.14","1.14","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101556","8.882","0.001","8.882","0.001","8.882","0.001","90","","90","","90","","700.7","0.14","","","","","","","","","","","","5","P -4 3 n","P -4n 2 3","","","","","- Al3 Cl Na4 O12 Si3 -","- Al3 Cl Na4 O12 Si3 -","- Al6 Cl2 Na8 O24 Si6 -","2","0.0833333","CR0505","McMullan, R. K.; Ghose, S.; Haga, N.; Schomaker, V.","Sodalite, Na~4~Si~3~Al~3~O~12~Cl: structure and ionic mobility at high temperatures by neutron diffraction","Acta Crystallographica Section B","1996","52","4","616","627","10.1107/S0108768196004132","","neutron","1.0556","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101557","9.191","","14.632","","7.738","","90","","101.32","","90","","1020.38","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C9 H10 Cl2 N2 O -","- C9 H10 Cl2 N2 O -","- C36 H40 Cl8 N8 O4 -","4","1","DU0403","Pfefer, G.; Boistelle, R.","Experimental and theoretical morphologies of diuron, <i>N</i>'-(3,4-dichlorophenyl)-<i>N</i>,<i>N</i>-dimethylurea","Acta Crystallographica, Section B: Structural Science","1996","52","4","662","667","10.1107/S010876819600047X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","209631","2020-10-21","18:00:00",""
"2101558","6.386","0.001","11.264","0.001","10.105","0.001","90","","103.78","0.01","90","","705.95","0.15","100","0.3","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C8 H10 O2 -","- C8 H11 O2 -","- C32 H44 O8 -","4","1","HA0142","Yufit, D. S.; Mallinson, P. R.; Muir, K. W.; Kozhushkov, S. I.; De Meijere, A.","Experimental charge density study of 7-dispiro[2.0.2.1]heptane carboxylic acid","Acta Crystallographica Section B","1996","52","4","668","676","10.1107/S010876819600105X","","","0.71073","MoKα","","","0.0377","","","0.0472","","","","","2.52","2.52","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101559","11.132","0.001","9.896","0.004","18.482","0.007","90.2","0.04","96.87","0.08","90.21","0.05","2021.4","1.2","295","","","","","","","","","","","3","F -1","-F 1","2","","","","- O6 Sb2 W -","- O6 Sb2 W -","- O96 Sb32 W16 -","16","","JS0034","Ling, C. D.; Withers, R. L.; Rae, A. D.; Schmid, S.; Thompson, J. G.","Antiferroelectric modulations in Sb~2~WO~6~ and Sb~2~MoO~6~","Acta Crystallographica Section B","1996","52","4","610","615","10.1107/S0108768196003813","","","0.7107","MoKα","","","0.04","","","0.053","","","","","1.19","1.19","","","","","has coordinates","208305","2020-10-21","18:00:00",""
"2101560","6.743","0.001","7.03","0.001","7.067","0.001","104.76","0.01","100.73","0.01","105.79","0.01","299.74","0.08","293","1","293","2","","","","","","","","2","P -1","-P 1","2","","","","- Bi2 Rh -","- Bi2 Rh -","- Bi8 Rh4 -","4","2","JZ0001","Ruck, M.","Kristallstruktur und zwillingsbildung der intermetallischen phase β-Bi~2~Rh","Acta Crystallographica Section B","1996","52","4","605","609","10.1107/S0108768196003400","","","0.71073","MoKα","","0.0494","0.0271","","0.0529","0.0484","","","","0.996","1.044","1.044","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101561","17.294","0.005","13.875","0.004","7.442","0.004","90","","103.88","0.06","90","","1733.6","1.3","295","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H8 F N O2 -","- C10 H8 F N O2 -","- C80 H64 F8 N8 O16 -","8","1","SE0185","Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.","Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","4","651","661","10.1107/S0108768195016302","","","0.71073","MoKα","","","0.043","","","0.044","","","","","1.13","1.13","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101562","19.284","0.005","5.083","0.004","9.939","0.004","90","","117.28","0.06","90","","865.9","0.9","297","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 F N O2 -","- C10 H8 F N O2 -","- C40 H32 F4 N4 O8 -","4","1","SE0185","Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.","Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","4","651","661","10.1107/S0108768195016302","","","0.71073","MoKα","","","0.062","","","0.057","","","","","0.91","0.91","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101563","9.36","0.001","5.167","0.004","17.751","0.004","90","","93.75","0.01","90","","856.7","0.7","100","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C10 H8 F N O2 -","- C10 H8 F N O2 -","- C40 H32 F4 N4 O8 -","4","1","SE0185","Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.","Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","4","651","661","10.1107/S0108768195016302","","","0.71073","MoKα","","","0.048","","","0.048","","","","","0.8","0.8","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101564","9.935","0.005","5.0059","0.0004","17.61","0.001","90","","102.13","0.01","90","","856.3","0.4","100","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C10 H8 F N O2 -","- C10 H8 F N O2 -","- C40 H32 F4 N4 O8 -","4","1","SE0185","Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.","Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","4","651","661","10.1107/S0108768195016302","","","1.5418","CuKα","","","0.035","","","0.04","","","","","0.39","0.39","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101565","9.622","0.001","7.853","0.001","19.103","0.003","90","","93.11","0.01","90","","1441.3","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H12 Br2 O6 -","- C12 H12 Br2 O6 -","- C48 H48 Br8 O24 -","4","1","SE0188","Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z.","Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate","Acta Crystallographica Section B","1996","52","4","697","706","10.1107/S0108768196003187","","","0.71073","MoKα","","0.0718","0.049","","0.1543","0.1391","","","","1.081","1.144","1.144","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101566","8.267","0.001","25.037","0.004","7.526","0.001","90","","113.44","0.01","90","","1429.2","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H12 Br2 O6 -","- C12 H12 Br2 O6 -","- C48 H48 Br8 O24 -","4","1","SE0188","Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z.","Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate","Acta Crystallographica Section B","1996","52","4","697","706","10.1107/S0108768196003187","","","0.71073","MoKα","","0.0686","0.0393","","0.1353","0.1176","","","","1.045","1.106","1.106","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101567","8.002","0.002","8.232","0.002","8.966","0.002","116.82","0.03","96.1","0.03","102.29","0.03","500.9","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H24 Br2 O8 -","- C16 H24 Br2 O8 -","- C16 H24 Br2 O8 -","1","0.5","SE0188","Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z.","Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate","Acta Crystallographica Section B","1996","52","4","697","706","10.1107/S0108768196003187","","","0.71073","MoKα","","0.0485","0.0429","","0.1311","0.1257","","","","1.097","1.126","1.126","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101568","4.3267","0.0002","4.3267","0.0002","16.5369","0.0008","90","","90","","120","","268.1","0.02","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Ce2 Ga15 Pt6 -","- Ce1.278 Ga9.8 Pt4 -","- Ce1.278 Ga9.8 Pt4 -","","","VS0127","Kwei, G. H.; Lawson, A. C.; Larson, A. C.; Morosin, B.; Larson, E. M.; Canfield, P. C.","Structure of Ce~2~Pt~6~Ga~15~: interplanar disorder from the Ce~2~Ga~3~ layers","Acta Crystallographica Section B","1996","52","4","580","585","10.1107/S0108768196000481","","neutron","","pulsedneutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101569","4.335","0.01","4.335","0.01","16.564","0.007","90","","90","","120","","269.6","0.9","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Ce2 Ga15 Pt6 -","- Ce1.38 Ga9.83 Pt4 -","- Ce1.38 Ga9.83 Pt4 -","","","VS0127","Kwei, G. H.; Lawson, A. C.; Larson, A. C.; Morosin, B.; Larson, E. M.; Canfield, P. C.","Structure of Ce~2~Pt~6~Ga~15~: interplanar disorder from the Ce~2~Ga~3~ layers","Acta Crystallographica Section B","1996","52","4","580","585","10.1107/S0108768196000481","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101570","4.3259","0.0005","4.3259","0.0005","16.522","0.003","90","","90","","120","","267.76","0.07","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Ce2 Ga15 Pt6 -","- Ce1.264 Ga9.866 Pt4 -","- Ce1.264 Ga9.866 Pt4 -","","","VS0127","Kwei, G. H.; Lawson, A. C.; Larson, A. C.; Morosin, B.; Larson, E. M.; Canfield, P. C.","Structure of Ce~2~Pt~6~Ga~15~: interplanar disorder from the Ce~2~Ga~3~ layers","Acta Crystallographica Section B","1996","52","4","580","585","10.1107/S0108768196000481","","neutron","","pulsedneutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101571","10.03","0.001","9.84","0.002","21.625","0.002","90","0.01","90.87","0.01","90","0.013","2134","0.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","8,11-dihydroxy-pentacyclo[5.4.0.0^2,^6.0^3,^10.0^5,^9]undecane-8,11-lactam","","- C12 H15 N O4 -","- C12 H15 N O4 -","- C96 H120 N8 O32 -","8","1","AN0518","Kruger, H. G.; Martins, F. J. C.; Viljoen, A. M.; Boeyens, J. C. A.; Cook, L. M.; Levendis, D. C.","Structure and conformation of the hydrate of 8,11-dihydroxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-carbolactam","Acta Crystallographica Section B","1996","52","5","838","841","10.1107/S0108768196000493","","","0.71069","MoKα","","0.0788","0.0539","","0.163","0.1486","","","","0.992","1.148","1.148","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101572","10.089","0.002","18.349","0.003","7.56","0.001","90","","90","","90","","1399.5","0.4","","","","","","","","","","","","5","P b a 2","P 2 -2ab","","","","","- C H8 F6 N4 Zr -","- C8 H64 F48 N32 Zr8 -","- C8 H64 F48 N32 Zr8 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101573","6.127","","12.016","","4.378","","90","","90","","90","","322.317","","","","","","","","","","","","","4","P b a 2","P 2 -2ab","","","","","- Ba0.6 Bi K0.4 O2.3 -","- Ba4 Bi4 O12 -","- Ba4 Bi4 O12 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101574","15.984","0.002","11.412","0.002","4.151","0.001","90","","90","","90","","757.2","0.2","","","","","","","","","","","","5","P b a 2","P 2 -2ab","","","","","- Cl10 Mo N O P2 -","- Cl32 Mo4 N4 O2 P8 -","- Cl32 Mo4 N4 O2 P8 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101575","9.897","0.006","9.897","0.006","5.784","0.004","90","","90","","90","","566.5","0.6","","","","","","","","","","","","7","P 4 m m","P 4 -2","99","","","","- C4 Br0.3 D6 K2 N4 O3 Pt -","- C8 Br D28 K4 N8 O7 Pt2 -","- C8 Br D28 K4 N8 O7 Pt2 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2101576","3.865","0.001","3.865","0.001","7.6425","0.0008","90","","90","","90","","114.17","0.04","","","","","","","","","","","","5","P 4 m m","P 4 -2","99","","","","- Ba Cu Fe O5 Y -","- Ba Cu2 O5 Y -","- Ba Cu2 O5 Y -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101577","8.527","0.001","8.527","0.001","5.2104","0.0009","90","","90","","90","","378.85","0.09","","","","","","","","","","","","4","P 4 b m","P 4 -2ab","","","","","- Ba2 O8 Si2 Ti -","- Ba4 O16 Si4 Ti2 -","- Ba4 O16 Si4 Ti2 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101578","11.146","0.004","11.146","0.004","3.773","0.001","90","","90","","90","","468.7","0.3","","","","","","","","","","","","2","P 42 n m","P 4n -2n","","","","","- N2 S4 -","- N8 S16 -","- N8 S16 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101579","7.618","0.005","7.618","0.005","8.5","0.005","90","","90","","90","","493.3","0.5","","","","","","","","","","","","3","P 42 m c","P 4c -2","","","","","- As2 Ba Ge2 -","- As8 Ba4 Ge8 -","- As8 Ba4 Ge8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101580","3.943","0.005","3.943","0.005","7.962","0.005","90","","90","","90","","123.8","0.2","","","","","","","","","","","","2","P 4 m m","P 4 -2","","","","","- Pu S2 -","- Pu2 S4 -","- Pu2 S4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101581","5.588","0.004","5.588","0.004","5.619","0.008","90","","90","","90","","175.5","0.3","","","","","","","","","","","","3","P 4 m m","P 4 -2","","","","","- Cl3 Cs Eu -","- Cl3 Cs Eu -","- Cl3 Cs Eu -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101582","7.822","0.002","7.822","0.002","3.883","0.002","90","","90","","90","","237.58","0.15","","","","","","","","","","","","3","P 4 m m","P 4 -2","","","","","- Nd0.33 O3 Ta -","- Nd3 O12 Ta4 -","- Nd3 O12 Ta4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101583","4.0382","0.0001","4.0382","0.0001","4.1057","0.0003","90","","90","","90","","66.952","0.005","","","","","","","","","","","","6","P 4 m m","P 4 -2","","","","","- Mn0.04 Ni0.04 O3 Pb Ti0.04 Zr0.44 -","- O3 Pb Zr -","- O3 Pb Zr -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101584","8.8581","0.0013","8.8581","0.0013","5.4711","0.0011","90","","90","","90","","429.29","0.12","","","","","","","","","","","","6","P 4 b m","P 4 -2ab","","","","","- Ba Cl Cu K O7 V2 -","- Cl2 Cu2 K4 O14 V4 -","- Cl2 Cu2 K4 O14 V4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101585","12.589","","12.589","","4.009","","90","","90","","90","","635.358","","","","","","","","","","","","","4","P 4 b m","P 4 -2ab","","","","","- Ba6 Co Nb9 O30 -","- Ba6 Co2 Nb8 O30 -","- Ba6 Co2 Nb8 O30 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101586","8.7404","0.0008","8.7404","0.0008","8.136","","90","","90","","90","","621.55","0.08","","","","","","","","","","","","4","P 4 b m","P 4 -2ab","","","","","- K2 Nb2 O14 Si4 -","- K4 Nb4 O28 Si8 -","- K4 Nb4 O28 Si8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101587","4.283","","4.283","","7.36","","90","","90","","90","","135.012","","","","","","","","","","","","","3","P 4 b m","P 4 -2ab","","","","","- Cr N Nb -","- Cr4 N4 Nb4 -","- Cr4 N4 Nb4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101588","10.912","","10.912","","3.325","","90","","90","","90","","395.914","","","","","","","","","","","","","3","P 42 n m","P 4n -2n","","","","","- K2 O7 Zn6 -","- K4 O14 Zn12 -","- K4 O14 Zn12 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101589","11.22","0.06","11.22","0.06","7.86","0.04","90","","90","","90","","989","9","","","","","","","","","","","","3","P 4 c c","P 4 -2c","","","","","- O6 Se2 V -","- O48 Se16 V8 -","- O48 Se16 V8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101590","10.839","0.006","10.839","0.006","5.308","0.004","90","","90","","90","","623.6","0.7","","","","","","","","","","","","4","P 42 b c","P 4c -2ab","","","","","- H3 Na O3 Zn -","- H24 Na8 O24 Zn8 -","- H24 Na8 O24 Zn8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101591","5.526","0.001","5.526","0.001","8.039","0.001","90","","90","","90","","245.48","0.07","","","","","","","","","","","","4","I 4 m m","I 4 -2","","","","","- Mn O6 Sb Sr2 -","- Mn2 O12 Sb2 Sr4 -","- Mn2 O12 Sb2 Sr4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101592","4.327","0.003","4.327","0.003","10.891","0.005","90","","90","","90","","203.9","0.2","","","","","","","","","","","","4","I 4 m m","I 4 -2","","","","","- Cu K Na2 O2 -","- Cu2 K2 Na4 O4 -","- Cu2 K2 Na4 O4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101593","16.563","0.007","16.563","0.007","18.563","0.006","90","","90","","90","","5092","3","","","","","","","","","","","","5","I 4 m m","I 4 -2","","","","","- Cl6 H3 In K3 O1.5 -","- Cl90 In14 K44 O18 -","- Cl90 In14 K44 O18 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101594","8.957","0.001","8.957","0.001","5.281","0.001","90","","90","","90","","423.68","0.1","","","","","","","","","","","","4","I 4 m m","I 4 -2","","","","","- K1.14 Mg0.57 O4 Si1.43 -","- K6 Mg8 O16 -","- K6 Mg8 O16 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101595","9.353","0.005","9.353","0.005","7.241","0.006","90","","90","","90","","633.4","0.7","","","","","","","","","","","","5","I 4 c m","I 4 -2c","108","","","","- Al F5 H4 Hg2 O4 -","- Al4 F20 Hg8 O8 -","- Al4 F20 Hg8 O8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","208225","2020-10-21","18:00:00",""
"2101596","15.525","0.003","15.525","0.003","7.794","0.003","90","","90","","90","","1878.6","0.9","","","","","","","","","","","","4","I 4 c m","I 4 -2c","108","","","","- F18 Nb3 O Rb5 -","- F72 Nb12 O4 Rb20 -","- F72 Nb12 O4 Rb20 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","208225","2020-10-21","18:00:00",""
"2101597","5.356","","5.356","","11.803","","90","","90","","90","","338.59","","","","","","","","","","","","","3","I 41 m d","I 41b -2","","","","","- Ag S2 Yb -","- Ag4 S8 Yb4 -","- Ag4 S8 Yb4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101598","12.1617","0.0013","12.1617","0.0013","8.3247","0.0014","90","","90","","90","","1231.3","0.3","","","","","","","","","","","","4","I 41 c d","I 4bw -2c","110","","","","- Ni2 O8 Sr V2 -","- Ni16 O64 Sr8 V16 -","- Ni16 O64 Sr8 V16 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","205964","2020-10-21","18:00:00",""
"2101599","6.4373","0.0001","7.5023","0.0001","3.9598","0.0002","90","","101.842","0.001","90","","187.167","0.01","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C D3 F -","- C D3 F -","- C4 D12 F4 -","4","1","AN0529","Ibberson, R. M.; Prager, M.","The <i>ab initio</i> crystal structure determination of vapour-deposited methyl fluoride by high-resolution neutron powder diffraction","Acta Crystallographica Section B","1996","52","5","892","895","10.1107/S010876819600599X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101600","8.611","0.0003","4.9933","0.0002","16.1507","0.0007","90","","110.206","0.003","90","","651.7","0.05","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- H4 O9 P2 Ti -","- H4 O9 P2 Ti -","- H16 O36 P8 Ti4 -","4","1","AN0530","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.H~2~O and α-Hf(HPO~4~)~2~.H~2~O; H-atom positions","Acta Crystallographica Section B","1996","52","5","896","898","10.1107/S0108768196006702","","neutron","1.59","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101601","8.9955","0.0005","5.2439","0.0003","16.224","0.001","90","","111.234","0.004","90","","713.37","0.08","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- H4 Hf O9 P2 -","- H4 Hf O9 P2 -","- H16 Hf4 O36 P8 -","4","1","AN0530","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.H~2~O and α-Hf(HPO~4~)~2~.H~2~O; H-atom positions","Acta Crystallographica Section B","1996","52","5","896","898","10.1107/S0108768196006702","","neutron","1.59","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101602","18.142","0.005","9.361","0.002","6.659","0.001","90","","90","","90","","1130.9","0.4","295","","","","","","","","","","","4","C m c m","-C 2c 2","63","","","","- C12 H8 N4 Pt -","- C12 H8 N4 Pt -","- C48 H32 N16 Pt4 -","4","0.25","BK0031","Connick, W. B.; Henling, L. M.; Marsh, R. E.","A revision of the structure of (bipyridyl-<i>N</i>,<i>N</i>')-dicyanoplatinum(II)","Acta Crystallographica Section B","1996","52","5","817","822","10.1107/S0108768196002674","","","0.71073","MoKα","","","0.0453","","","0.072","","","","","1.56","1.56","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101603","16.7042","0.0005","24.4881","0.0006","6.3891","0.0001","90","","90","","90","","2613.49","0.11","296","1","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C21 H46 N3 O7 P -","- C21 H46 N3 O7 P -","- C84 H184 N12 O28 P4 -","4","1","CR0512","Souhassou, M.; Schaber, P. M.; Blessing, R. H.","Structure of tris(cyclohexylammonium) phosphoenolpyruvate monohydrate and crystal chemistry of phosphoenolpyruvates","Acta Crystallographica Section B","1996","52","5","865","875","10.1107/S0108768196005241","","","0.7107","MoKα","","","0.0608","","","0.0391","","","","","1.42","1.42","","","","","has coordinates","191105","2020-10-21","18:00:00",""
"2101604","16.65","0.007","5.76","0.002","14.751","0.002","90","","99.19","0.01","90","","1396.5","0.8","20","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C8 Cl4 D32 I2 N8 O16 Pt2 -","- C8 Cl4 D32 I2 N8 O16 Pt2 -","- C16 Cl8 D64 I4 N16 O32 Pt4 -","2","0.25","DU0404","Bardeau, J.-F.; Bulou, A.; Klooster, W. T.; Koetzle, T. F.; Johnson, S.; Scott, B.; Swanson, B. I.; Eckert, J.","Neutron diffraction study of [Pt(en)~2~][Pt(en)~2~I~2~](ClO~4~)~4~ at 20 K: structure and evidence of a new phase transition","Acta Crystallographica Section B","1996","52","5","854","864","10.1107/S0108768196004661","","neutron","1.0462","Neutron","","","0.0374","","","0.0501","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101605","9.888","0.0001","9.888","0.0001","3.217","0.0001","90","","90","","120","","272.395","0.009","","","","","","","","","","","","4","P 63/m","-P 6c","","","","","- Ba0.85 Ca2.15 In6 O12 -","- Ba4 Ca2 In6 O12 -","- Ba4 Ca2 In6 O12 -","1","0.0833333","DU0409","Baldinozzi, G.; Goutenoire, F.; Hervieu, M.; Suard, E.; Grebille, D.","Incommensurate modulated disorder in Ba~0.85~Ca~2.15~In~6~O~12~","Acta Crystallographica Section B","1996","52","5","780","789","10.1107/S0108768196006519","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101606","10.95","0.01","10.15","0.01","10.82","0.01","90","","90","","90","","1203","2","293","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C5 Ca Cl2 D15 N O4 -","- C5 Ca Cl2 D15 N O4 -","- C20 Ca4 Cl8 D60 N4 O16 -","4","0.5","HR0028","Ezpeleta, J. M.; Zúñiga, F. J.; Paulus, W.; Cousson, A.; Hlinka, J.; Quilichini, M.","Structures of room-temperature and ferroelectric (35 K) phases of deuterated betaine calcium chloride dihydrate","Acta Crystallographica Section B","1996","52","5","810","816","10.1107/S0108768195015801","","neutron","0.8308","neutron","","","0.048","","","0.047","","","","","3.53","3.53","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101607","10.905","0.009","10","0.01","10.8","0.01","90","","90","","90","","1177.7","1.9","35","","","","","","","","","","","6","P n 21 a","P -2ac -2n","33","","","","- C5 Ca Cl2 D15 N O4 -","- C5 Ca Cl2 D15 N O4 -","- C20 Ca4 Cl8 D60 N4 O16 -","4","1","HR0028","Ezpeleta, J. M.; Zúñiga, F. J.; Paulus, W.; Cousson, A.; Hlinka, J.; Quilichini, M.","Structures of room-temperature and ferroelectric (35 K) phases of deuterated betaine calcium chloride dihydrate","Acta Crystallographica Section B","1996","52","5","810","816","10.1107/S0108768195015801","","neutron","0.8308","neutron","","","0.042","","","0.042","","","","","3.76","3.76","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101608","5.248","0.001","26.485","0.004","7.248","0.001","90","","95.47","0.01","90","","1002.8","0.3","295","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H13 N3 O5 -","- C8 H13 N3 O5 -","- C32 H52 N12 O20 -","4","1","LI0226","Suresh, S.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXX. Structural invariance and optical resolution through interactions with an achiral molecule in the histidine complexes of glycolic acid","Acta Crystallographica Section B","1996","52","5","876","881","10.1107/S0108768196005368","","","0.71069","MoKα","","","0.0368","","","0.1023","","","","","1.106","1.106","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2101609","5.084","0.001","11.012","0.001","17.899","0.003","90","","90","","90","","1002.1","0.3","295","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C8 H13 N3 O5 -","- C8 H13 N3 O5 -","- C32 H52 N12 O20 -","4","1","LI0226","Suresh, S.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXX. Structural invariance and optical resolution through interactions with an achiral molecule in the histidine complexes of glycolic acid","Acta Crystallographica Section B","1996","52","5","876","881","10.1107/S0108768196005368","","","0.71069","MoKα","","","0.0313","","","0.0851","","","","","1.078","1.078","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2101610","5.9803","0.0006","4.7996","0.0006","8.1599","0.0011","90","","93.477","0.01","90","","233.78","0.05","150","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- K Li O5 Si2 -","- K Li O5 Si2 -","- K2 Li2 O10 Si4 -","2","1","NA0075","de Jong, B. H. W. S.; Supèr, H. T. J.; Spek, A. L.; Veldman, N.; van Wezel, W.; van der Mee, V.","Structure of KLiSi~2~O~5~ and the hygroscopicity of glassy mixed alkali disilicates","Acta Crystallographica Section B","1996","52","5","770","776","10.1107/S0108768196001656","","","0.71073","MoKα","","","0.0331","","","0.0864","","","","","1.23","1.23","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101611","6.816","0.001","23.687","0.003","9.966","0.002","90","","106.63","0.02","90","","1541.7","0.5","295","3","295","3","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","5,6-dimethylphenanthridinium triflate","","- C16 H14 F3 N O3 S -","- C16 H14 F3 N O3 S -","- C64 H56 F12 N4 O12 S4 -","4","1","NA0076","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad","Bond length‒bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate","Acta Crystallographica Section B","1996","52","5","823","837","10.1107/S0108768196006337","","","0.71073","MoKα","","","0.048","","","0.056","","","","","0.84","0.84","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101612","9.189","0.001","11.786","0.002","15.805","0.002","83.39","0.01","88.29","0.01","75.78","0.01","1648.2","0.4","295","3","295","3","","","","","","","","5","P -1","-P 1","2","","(N-(6-phenanthridinylmethyl)-aza-18-crown-6)(picrato-O,O')potassium","","- C32 H36 K N5 O12 -","- C32 H36 K N5 O12 -","- C64 H72 K2 N10 O24 -","2","1","NA0076","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad","Bond length‒bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate","Acta Crystallographica Section B","1996","52","5","823","837","10.1107/S0108768196006337","","","1.54184","CuKα","","","0.04","","","0.04","","","","","0.73","0.73","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101613","10.453","0.001","13.417","0.001","28.526","0.002","90","","90","","90","","4000.7","0.6","100","3","100","3","","","","","","","","7","I 2 2 2","I 2 2","23","","(N,N'-bis(6-phenanthridinylmethyl)-7,16-diaza-18-crown-6)sodium iodide dichloromethane solvate","","- C41 H46 Cl2 I N4 Na O4 -","- C41 H46 Cl2 I N4 Na O4 -","- C164 H184 Cl8 I4 N16 Na4 O16 -","4","0.5","NA0076","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad","Bond length‒bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate","Acta Crystallographica Section B","1996","52","5","823","837","10.1107/S0108768196006337","","","0.71073","MoKα","","0.059","0.0493","","0.058","0.0511","","","","4.25","4.24","4.24","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101614","8.958","0.001","8.161","0.001","24.104","0.001","90","","98.98","0.01","90","","1740.6","0.3","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","dipyridylamine","2,2'-dipyridylamine","","- C10 H9 N3 -","- C10 H9 N3 -","- C80 H72 N24 -","8","2","SE0195","Schödel, H.; Näther, C.; Bock, H.; Butenschön, F.","Trimorphism of 2,2'-dipyridylamine: structures, phase transitions and thermodynamic stabilities","Acta Crystallographica Section B","1996","52","5","842","853","10.1107/S0108768196004624","","","0.71073","MoKα","","0.056","0.0397","","0.1031","0.0918","","","","1.022","1.051","1.051","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101615","9.001","0.001","8.262","0.001","24.234","0.001","90","","98.88","0.01","90","","1780.6","0.3","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","dipyridylamine","2,2'-dipyridylamine","","- C10 H9 N3 -","- C10 H9 N3 -","- C80 H72 N24 -","8","2","SE0195","Schödel, H.; Näther, C.; Bock, H.; Butenschön, F.","Trimorphism of 2,2'-dipyridylamine: structures, phase transitions and thermodynamic stabilities","Acta Crystallographica Section B","1996","52","5","842","853","10.1107/S0108768196004624","","","0.71073","MoKα","","0.0659","0.0401","","0.1058","0.0876","","","","1.032","1.062","1.062","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101616","5.637","0.004","8.243","0.003","12.258","0.003","90","","96.8","0.05","90","","565.6","0.5","297","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H14 N4 O6 -","- C6 H14 N4 O6 -","- C12 H28 N8 O12 -","2","0.5","AB0345","Videnova-Adrabińska, V.","Symmetry constraints, molecular recognition and crystal engineering. Comparative structural studies of urea‒butanedioic and urea‒<i>E</i>-butanedioic acid (2:1) cocrystals","Acta Crystallographica Section B","1996","52","6","1048","1056","10.1107/S0108768196005216","","","0.71073","MoKα","","","0.057","","","0.069","","","","","1.75","1.75","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101617","5.54","0.001","8.227","0.001","12.426","0.003","90","","97.22","0.03","90","","561.86","0.19","294","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 N4 O6 -","- C6 H12 N4 O6 -","- C12 H24 N8 O12 -","2","0.5","AB0345","Videnova-Adrabińska, V.","Symmetry constraints, molecular recognition and crystal engineering. Comparative structural studies of urea‒butanedioic and urea‒<i>E</i>-butanedioic acid (2:1) cocrystals","Acta Crystallographica Section B","1996","52","6","1048","1056","10.1107/S0108768196005216","","","0.71073","MoKα","","","0.041","","","0.088","","","","","1.04","1.04","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101618","6.3121","0.0002","6.4984","0.0002","3.3886","0.0001","96.604","0.004","97.29","0.004","104.691","0.002","131.786","0.007","293","","","","","","","","","","","4","P 1","P 1","1","","cis-diammine dichloro palladiun(II)","","- Cl2 H6 N2 Pd -","- Cl2 H6 N2 Pd -","- Cl2 H6 N2 Pd -","1","1","AB0347","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.","Structures and isomerization in diamminedichloropalladium(II)","Acta Crystallographica Section B","1996","52","6","909","916","10.1107/S0108768196005988","","","1.5418","CuKα","","","0.097","","","0.083","","","","","1.58","1.58","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2101619","6.5398","0.0003","6.8571","0.0004","6.3573","0.0003","103.311","0.005","102.454","0.003","100.609","0.004","262.58","0.02","293","","","","","","","","","","","4","P -1","-P 1","2","","trans-diammine dichloro palladiun(II)","","- Cl2 H6 N2 Pd -","- Cl2 H6 N2 Pd1.07 -","- Cl4 H12 N4 Pd2.14 -","2","1","AB0347","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.","Structures and isomerization in diamminedichloropalladium(II)","Acta Crystallographica Section B","1996","52","6","909","916","10.1107/S0108768196005988","","","1.5418","CuKα","","","0.094","","","0.091","","","","","1.61","1.61","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2101620","8.154","0.0002","8.1482","0.0002","7.7945","0.0001","90","","90","","90","","517.87","0.019","293","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","beta-trans-diammine dichloro palladiun(II)","","- Cl2 H6 N2 Pd -","- Cl2 H6 N2 Pd -","- Cl8 H24 N8 Pd4 -","4","0.5","AB0347","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.","Structures and isomerization in diamminedichloropalladium(II)","Acta Crystallographica Section B","1996","52","6","909","916","10.1107/S0108768196005988","","","1.5418","CuKα","","","0.111","","","0.109","","","","","1.81","1.81","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2101621","12.746","0.001","7.3494","0.0007","4.1252","0.0002","90","","90","","90","","386.43","0.05","293","","","","","","","","","","","3","P b a a","-P 2a -2b","54","","molybdenum uranium pentoxide","","- Mo O5 U -","- Mo O5 U -","- Mo4 O20 U4 -","4","0.5","AB0350","D'yachenko, O. G.; Tabachenko, V. V.; Tali, R.; Kovba, L. M.; Marinder, B.-O.; Sundberg, M.","Structure of UMoO~5~ studied by single-crystal X-ray diffraction and high-resolution transmission electron microscopy","Acta Crystallographica Section B","1996","52","6","961","965","10.1107/S0108768196009597","","","0.71073","MoKα","","","0.037","","","0.037","","","","","","","","","","","has coordinates","208231","2020-10-21","18:00:00",""
"2101622","5.519","0.0006","4.865","0.0005","40.256","0.004","90","0.009","91.02","0.009","90","0.009","1080.7","0.19","293","","293","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","","Antimony niobium titanium oxide","","- Nb2.11 O14 Sb3.89 Ti -","- Nb2.12 O14 Sb3.88 Ti -","- Nb8.48 O56 Sb15.52 Ti4 -","4","0.5","BR0050","Ling, C. D.; Schmid, S.; Thompson, J. G.; Withers, R. L.; Sterns, M.","Synthesis and structure refinement of a new type of layered intergrowth phase: Sb~3+<i>x~</i>Nb~3{-~<i>x</i>}TiO~14~ and Sb~3+<i>x~</i>Ta~3{-~<i>x</i>}TiO~14~","Acta Crystallographica Section B","1996","52","6","932","938","10.1107/S0108768196008075","","","0.7107","MoKα","","0.062","0.047","","0.035","0.034","","","","4.121","4.238","4.238","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101623","5.492","0.0005","4.837","0.0005","40.165","0.004","90","0.009","91.08","0.009","90","0.009","1066.79","0.18","293","","293","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","","Antimony tantalum titanium oxide","","- O14 Sb4.26 Ta1.74 Ti -","- O14 Sb4.26 Ta1.74 Ti -","- O56 Sb17.04 Ta6.96 Ti4 -","4","0.5","BR0050","Ling, C. D.; Schmid, S.; Thompson, J. G.; Withers, R. L.; Sterns, M.","Synthesis and structure refinement of a new type of layered intergrowth phase: Sb~3+<i>x~</i>Nb~3{-~<i>x</i>}TiO~14~ and Sb~3+<i>x~</i>Ta~3{-~<i>x</i>}TiO~14~","Acta Crystallographica Section B","1996","52","6","932","938","10.1107/S0108768196008075","","","0.7107","MoKα","","0.075","0.063","","0.081","0.08","","","","4.081","4.504","4.504","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101624","10.3","0.002","14.704","0.003","15.784","0.004","75.3","0.03","86.98","0.03","72.25","0.03","2201.4","1","291","","","","","","","","","","","5","P -1","-P 1","2","","","","- C11 H32 N8 O3 S3 -","- C11 H32 N8 O3 S3 -","- C44 H128 N32 O12 S12 -","4","2","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.039","","","0.049","","","","","1.52","1.52","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101625","8.433","0.002","9.369","0.002","34.361","0.007","90","","91.01","0.03","90","","2714.4","1","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H42 N8 O4 S3 -","- C15 H42 N8 O4 S3 -","- C60 H168 N32 O16 S12 -","4","1","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.05","","","0.056","","","","","1.28","1.28","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101626","15.72","0.003","8.218","0.002","8.709","0.002","90","","90","","90","","1125.1","0.4","291","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C5 H16 N4 O3 S -","- C5 H16 N4 O3 S -","- C20 H64 N16 O12 S4 -","4","0.5","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.073","","","0.08","","","","","1.34","1.34","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101627","8.784","0.002","14.421","0.003","15.078","0.003","90","","92.31","0.03","90","","1908.4","0.7","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H32 N4 O3 S -","- C13 H32 N4 O3 S -","- C52 H128 N16 O12 S4 -","4","1","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.046","","","0.052","","","","","1.18","1.18","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101628","19.934","0.003","12.68","0.002","9.092","0.003","90","","90","","90","","2298.1","0.9","291","","","","","","","","","","","5","P n a 21","P 2c -2n","","","","","- C17 H40 N4 O3 S -","- C17 H40 N4 O3 S -","- C68 H160 N16 O12 S4 -","4","1","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.047","","","0.053","","","","","1.44","1.44","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101629","11.152","0.001","11.152","0.001","11.152","0.001","90","","90","","90","","1386.9","0.2","293","2","","","","","","","","","","3","I -4 3 d","I -4bd 2ab 3","","","","","- In3 O8 P2 -","- In3 O8 P2 -","- In24 O64 P16 -","8","0.166667","DU0405","Peltier, V.; L'Haridon, P.; Marchand, R.; Laurent, Y.","Synthèse et caractérisation structurale d'un phosphate d'indium In~3~P~2~O~8~ présentant des paires In‒In","Acta Crystallographica Section B","1996","52","6","905","908","10.1107/S0108768196003916","","","0.7107","Mo","","","0.03","","","0.045","","","","","1.26","1.26","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101630","13.6907","0.0005","9.3327","0.0004","7.0432","0.0003","106.188","0.003","94.927","0.003","96.977","0.002","851.04","0.08","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C6 H5 O3 P Pb -","- C6 O3 P Pb -","- C24 O12 P4 Pb4 -","4","2","DU0407","Cabeza, A.; Aranda, M. A. G.; Martinez-Lara, M.; Bruque, S.; Sanz, J.","<i>Ab initio</i> powder structure determination and thermal behavior of a new lead(II) phenylphosphonate, Pb(O~3~PC~6~H~5~)","Acta Crystallographica Section B","1996","52","6","982","988","10.1107/S0108768196006829","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101631","31.863","0.002","11.088","0.002","9.4","0.003","90","","90","","90","","3321","1.2","294","","294.2","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H21 N O -","- C21 H21 N O -","- C168 H168 N8 O8 -","8","1","FG0004","Jones, R.; Rattray, A. G. M.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.","Structures and photochemistry of dibenzobarrelene monoamides","Acta Crystallographica Section B","1996","52","6","1007","1013","10.1107/S0108768196009056","","","1.5418","CuKα","","0.1386","0.0398","","0.0392","0.0331","","","","1.529","1.946","1.946","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101632","10.846","0.001","10.788","0.002","17.0463","0.0009","90","","107.836","0.007","90","","1898.7","0.4","294","","294.2","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H25 N O -","- C23 H25 N O -","- C92 H100 N4 O4 -","4","1","FG0004","Jones, R.; Rattray, A. G. M.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.","Structures and photochemistry of dibenzobarrelene monoamides","Acta Crystallographica Section B","1996","52","6","1007","1013","10.1107/S0108768196009056","","","0.7107","MoKα","","0.1152","0.0372","","0.037","0.0336","","","","1.763","2.227","2.227","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101633","10.228","0.003","32.818","0.003","15.529","0.003","90","","99.79","0.02","90","","5136.6","1.9","294","","294.2","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C32.75 H28.25 Cl0.75 N O -","- C33.8 H25 Cl0.25 N O -","- C270.4 H200 Cl2 N8 O8 -","8","2","FG0004","Jones, R.; Rattray, A. G. M.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.","Structures and photochemistry of dibenzobarrelene monoamides","Acta Crystallographica Section B","1996","52","6","1007","1013","10.1107/S0108768196009056","","","1.5418","CuKα","","0.1737","0.0471","","0.0445","0.0411","","","","","2.41","2.41","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101634","16.419","0.003","15.309","0.003","4.708","0.001","90","","90","","90","","1183.4","0.4","120","2","120","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","L-valyl-L-glutamine","","- C10 H19 N3 O4 -","- C10 H19 N3 O4 -","- C40 H76 N12 O16 -","4","1","HA0146","Görbitz, C. H.; Backe, P. H.","Structures of <small>L</small>-valyl-<small>L</small>-glutamine and <small>L</small>-glutamyl-<small>L</small>-valine","Acta Crystallographica Section B","1996","52","6","999","1006","10.1107/S0108768196006817","","","0.71069","MoKα","","0.0858","0.0502","","0.0999","0.0906","","","","1.004","1.091","1.091","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101635","6.487","0.002","5.505","0.002","16.741","0.004","90","","97.22","0.02","90","","593.1","0.3","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Glu-L-Val","","- C10 H18 N2 O5 -","- C10 H18 N2 O5 -","- C20 H36 N4 O10 -","2","1","HA0146","Görbitz, C. H.; Backe, P. H.","Structures of <small>L</small>-valyl-<small>L</small>-glutamine and <small>L</small>-glutamyl-<small>L</small>-valine","Acta Crystallographica Section B","1996","52","6","999","1006","10.1107/S0108768196006817","","","0.71069","MoKα","","0.0656","0.0473","","0.1115","0.1043","","","","1.029","1.074","1.074","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101636","5.709","0.002","5.707","0.002","5.708","0.002","90","","90.01","0.01","90","","186","0.1","293","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- Cu S2 -","- Cu S2 -","- Cu4 S8 -","4","2","HU1045","Marcos, C.; Paniagua, A.; Moreiras, D. B.; García-Granda, S.; Díaz, M. R.","Villamaninite, a case of noncubic pyrite-type structure","Acta Crystallographica Section B","1996","52","6","899","904","10.1107/S0108768196002996","","","0.71073","MoKα","","","0.051","","","0.051","","","","","0.6521","0.6521","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101637","5.704","0.003","5.703","0.003","5.704","0.003","90","","89.99","0.02","90","","185.5","0.2","293","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- Cu S2 -","- Cu S2 -","- Cu4 S8 -","4","2","HU1045","Marcos, C.; Paniagua, A.; Moreiras, D. B.; García-Granda, S.; Díaz, M. R.","Villamaninite, a case of noncubic pyrite-type structure","Acta Crystallographica Section B","1996","52","6","899","904","10.1107/S0108768196002996","","","0.71073","MoKα","","","0.034","","","0.033","","","","","0.9515","0.9515","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101638","5.9078","0.0005","24.542","0.002","5.9151","0.0006","90","","102.039","0.007","90","","838.76","0.13","295","2","","","","","","","","","","4","P 1 21 1","","","","","","- C14 H26 N4 O4 -","- C14 H2 N4 O4 -","- C28 H4 N8 O8 -","2","1","JS0028","Bussien Gaillard, V.; Paciorek, W.; Schenk, K.; Chapuis, G.","Hexamethylenetetramine suberate, a strongly anharmonic modulated structure","Acta Crystallographica Section B","1996","52","6","1036","1047","10.1107/S0108768196009937","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101639","5.835","0.001","24.202","0.002","5.813","0.001","90","","101.59","0.01","90","","804.2","0.2","295","2","","","","","","","","","","4","P 1 21 1","","","","","","- C14 H26 N4 O4 -","- C14 H2 N4 O4 -","- C28 H4 N8 O8 -","2","1","JS0028","Bussien Gaillard, V.; Paciorek, W.; Schenk, K.; Chapuis, G.","Hexamethylenetetramine suberate, a strongly anharmonic modulated structure","Acta Crystallographica Section B","1996","52","6","1036","1047","10.1107/S0108768196009937","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101640","8.9667","0.0019","13.356","0.003","6.7119","0.0016","90","","99.412","0.002","90","","793","0.3","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 H8 Co O8 -","- C4 H8 Co O8 -","- C16 H32 Co4 O32 -","4","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.079","0.032","","0.03","0.029","","","","","2.68","2.68","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101641","8.9315","0.0016","13.246","0.003","6.6893","0.0018","90","","99.43","0.02","90","","780.7","0.3","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 H8 Ni O8 -","- C4 H8 Ni O8 -","- C16 H32 Ni4 O32 -","4","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.034","0.026","","0.025","0.025","","","","","2.58","2.58","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101642","5.194","0.003","7.454","0.002","8.9007","0.0018","67.07","0.02","77.26","0.03","74.46","0.04","303.1","0.2","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H10 Mn O12 -","- C8 H10 Mn O12 -","- C8 H10 Mn O12 -","1","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.024","0.023","","0.029","0.029","","","","","2.82","2.82","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101643","5.1577","0.001","7.4107","0.0013","8.7823","0.0013","66.846","0.012","77.109","0.015","74.748","0.015","295.05","0.09","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H10 Fe O12 -","- C8 H10 Fe O12 -","- C8 H10 Fe O12 -","1","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.029","0.028","","0.028","0.028","","","","","3.43","3.43","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101644","11.4395","0.0019","11.4395","0.0019","14.504","0.003","90","","90","","120","","1643.7","0.5","298","","298","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C4 H4 Fe O6 -","- C4 H4 Fe O6 -","- C36 H36 Fe9 O54 -","9","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.033","0.028","","0.032","0.032","","","","","4.68","4.68","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101645","16.255","0.003","16.255","0.003","16.255","0.003","90","","90","","90","","4295","1.4","298","","298","","","","","","","","","4","P n -3 n :2","-P 4a 2bc 3","222","","","","- C4 H4.67 Co O6.33 -","- C4 H4.6666 Co O6.33335 -","- C96 H111.998 Co24 O152 -","24","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.336","0.055","","0.054","0.051","","","","","4.68","4.68","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101646","11.899","0.002","14.273","0.002","6.211","0.001","90","","90","","90","","1054.8","0.3","213","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H13.12 K0.72 N0.28 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0056","Suzuki, E.; Kabasawa, H.; Honma, T.; Nozaki, R.; Shiozaki, Y.","Temperature dependence of crystal structure of NaK~0.72~(NH~4~)~0.28~(+)-C~4~H~4~O~6~.4H~2~O in the paraelectric phase","Acta Crystallographica Section B","1996","52","6","976","981","10.1107/S0108768196005502","","","0.70926","MoKα~1~","","","0.0424","","","0.0399","","","","","1.1155","1.1155","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101647","11.929","0.001","14.297","0.001","6.221","0.001","90","","90","","90","","1061","0.2","253","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H13.12 K0.72 N0.28 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0056","Suzuki, E.; Kabasawa, H.; Honma, T.; Nozaki, R.; Shiozaki, Y.","Temperature dependence of crystal structure of NaK~0.72~(NH~4~)~0.28~(+)-C~4~H~4~O~6~.4H~2~O in the paraelectric phase","Acta Crystallographica Section B","1996","52","6","976","981","10.1107/S0108768196005502","","","0.70926","MoKα~1~","","","0.0498","","","0.0442","","","","","1.1732","1.1732","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101648","11.955","0.001","14.317","0.001","6.231","0.001","90","","90","","90","","1066.5","0.2","293","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H13.12 K0.72 N0.28 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0056","Suzuki, E.; Kabasawa, H.; Honma, T.; Nozaki, R.; Shiozaki, Y.","Temperature dependence of crystal structure of NaK~0.72~(NH~4~)~0.28~(+)-C~4~H~4~O~6~.4H~2~O in the paraelectric phase","Acta Crystallographica Section B","1996","52","6","976","981","10.1107/S0108768196005502","","","0.70926","MoKα~1~","","","0.0473","","","0.0392","","","","","0.92","0.92","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101649","19","","3.9","","13.8","","90","","93.5","","90","","1020.67","","","","","","","","","","","","","4","P 1 m 1","P -2y","","","","","- Nb7 O56 W12.5 Zr0.5 -","- M20 -","- M20 -","1","0.5","SE0196","Krumeich, F.; Liedtke, G.; Mader, W.","A novel intergrowth structure between ReO~3~-type and tetragonal tungsten bronze-type in the Zr/Nb/W/O system","Acta Crystallographica Section B","1996","52","6","917","922","10.1107/S0108768196006891","","","","electronbeam","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101650","6.221","0.003","12.076","0.002","7.529","0.004","90","","111.03","0.02","90","","527.9","0.4","168","2","168","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C5 H9 N O -","- C5 H9 N O -","- C20 H36 N4 O4 -","4","1","SE0197","Müller, G.; Lutz, M.; Harder, S.","Methyl group conformation-determining intermolecular C‒H···O hydrogen bonds: structure of <i>N</i>-methyl-2-pyrrolidone","Acta Crystallographica Section B","1996","52","6","1014","1022","10.1107/S0108768196008300","","","0.71069","MoKα","","0.0575","0.0466","","0.1236","0.1146","","","","1.055","1.087","1.087","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101651","10.609","0.001","6.773","0.001","5.879","0.001","90","","114.86","0.01","90","","383.3","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","","","","","- D12 N6 Ni O4 -","- D12 N6 Ni O4 -","- D24 N12 Ni2 O8 -","2","0.25","SH0080","Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A.; Schultz, A. J.","Atomic displacement parameters for Ni(ND~3~)~4~(NO~2~)~2~ from 9 K X-ray and 13 K time-of-flight neutron diffraction data","Acta Crystallographica Section B","1996","52","6","923","931","10.1107/S010876819600794X","","","0.5603","AgKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101652","10.609","0.001","6.773","0.001","5.879","0.001","90","","114.86","0.01","90","","383.3","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","","","","","- D12 N6 Ni O4 -","- D12 N6 Ni O4 -","- D24 N12 Ni2 O8 -","2","0.25","SH0080","Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A.; Schultz, A. J.","Atomic displacement parameters for Ni(ND~3~)~4~(NO~2~)~2~ from 9 K X-ray and 13 K time-of-flight neutron diffraction data","Acta Crystallographica Section B","1996","52","6","923","931","10.1107/S010876819600794X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101653","10.951","0.004","13.396","0.008","7.072","0.004","90","","108.88","0.03","90","","981.6","0.9","100","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C7 Br D16 N O2 -","- C7 Br D16 N O2 -","- C28 Br4 D64 N4 O8 -","4","1","AN0532","Shankland, N.; Florence, A. J.; Wilson, C. C.","Single-Crystal Neutron Diffraction Analysis of Anion–Cation Interactions in Perdeuteroacetylcholine Bromide at 100 K","Acta Crystallographica Section B","1997","53","1","176","180","10.1107/S0108768196010324","","neutron","","neutron","","","0.072","","","0.055","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101654","5.884","0.001","11.787","0.003","8.231","0.002","90","","90","","90","","570.9","0.2","100","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O3 Pb Zr -","- O24 Pb8 Zr8 -","8","1","BM0006","Corker, D. L.; Glazer, A. M.; Dec, J.; Roleder, K.; Whatmore, R. W.","A Re-investigation of the Crystal Structure of the Perovskite PbZrO~3~ by X-ray and Neutron Diffraction","Acta Crystallographica Section B","1997","53","1","135","142","10.1107/S0108768196012414","","","0.71069","MoKα","","","0.0326","","","0.0607","","","","","0.996","0.996","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101655","5.8878","0.0002","11.789","0.0004","8.2527","0.0002","90","","90","","90","","572.83","0.03","398","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O3 Pb Zr -","- O24 Pb8 Zr8 -","8","1","BM0006","Corker, D. L.; Glazer, A. M.; Dec, J.; Roleder, K.; Whatmore, R. W.","A Re-investigation of the Crystal Structure of the Perovskite PbZrO~3~ by X-ray and Neutron Diffraction","Acta Crystallographica Section B","1997","53","1","135","142","10.1107/S0108768196012414","","neutron","1.90788","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101656","5.99986","0.00016","5.99986","0.00016","12.3976","0.0004","90","","90","","90","","446.29","0.02","20","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49978","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101657","6.00092","0.00016","6.00092","0.00016","12.3989","0.0004","90","","90","","90","","446.5","0.02","40","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49978","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101658","6.00193","0.00017","6.00193","0.00017","12.4027","0.0004","90","","90","","90","","446.78","0.02","60","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49978","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101659","6.00313","0.00017","6.00313","0.00017","12.4118","0.0004","90","","90","","90","","447.29","0.02","80","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49978","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101660","6.00301","0.00018","6.00301","0.00018","12.4258","0.0004","90","","90","","90","","447.78","0.02","100","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49978","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101661","6.00091","0.00019","6.00091","0.00019","12.4466","0.0005","90","","90","","90","","448.21","0.03","120","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49978","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101662","5.9956","0.0002","5.9956","0.0002","12.4783","0.0005","90","","90","","90","","448.56","0.03","140","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49978","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101663","5.98872","0.00014","5.98872","0.00014","12.466","0.0003","90","","90","","90","","447.09","0.018","140","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49935","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101664","5.97765","0.00014","5.97765","0.00014","12.516","0.0003","90","","90","","90","","447.225","0.018","160","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49935","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101665","5.95898","0.00015","5.95898","0.00015","12.5916","0.0004","90","","90","","90","","447.12","0.02","180","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49935","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101666","5.9324","0.00016","5.9324","0.00016","12.6897","0.0004","90","","90","","90","","446.59","0.02","200","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49935","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101667","5.91124","0.00018","5.91124","0.00018","12.7765","0.0005","90","","90","","90","","446.45","0.03","220","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49935","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101668","5.89725","0.00019","5.89725","0.00019","12.8464","0.0005","90","","90","","90","","446.77","0.03","240","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49935","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101669","5.8805","0.0002","5.8805","0.0002","12.9874","0.0006","90","","90","","90","","449.11","0.03","298","","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","ammonium perrhenate","ammonium rhenium(VII) oxide","","- D4 N O4 Re -","- D4 N O4 Re -","- D16 N4 O16 Re4 -","4","0.25","BR0049","I.P.Swainson; R.J.C.Brown","Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation","Acta Crystallographica Section B","1997","53","1","76","81","10.1107/S0108768196011160","","neutron","1.49935","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101670","6.282","0.001","13.252","0.001","13.112","0.001","90","","98.08","0.09","90","","1080.7","0.3","100","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C12 H28 F12 N2 P2 -","- C12 H28 F12 N2 P2 -","- C24 H56 F24 N4 P4 -","2","0.5","CF0001","McCormack, Kirsty L.; Mallinson, Paul R.; Webster, Brian C.; Yufit, Dmitrii S.","Experimental and Theoretical Studies of Charge Density Distribution in <i>E</i>-Tetraethyl-1,4-diammoniumbut-2-ene.2PF~6~","Acta Crystallographica Section B","1997","53","1","181","187","10.1107/S0108768196011172","","","0.71069","MoKα","","","0.021","","","0.022","","","","","1.003","1.003","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101671","7.7992","0.0006","7.905","0.0006","5.5591","0.0005","90","","90","","90","","342.73","0.05","295","2","","","","","","","","","","3","P n n m","-P 2 2n","58","","","","- Al2 O5 Si -","- Al2 O5 Si -","- Al8 O20 Si4 -","4","0.5","CR0515","Pilati, T.; Demartin, F.; Gramaccioli, C. M.","Transferability of Empirical Force Fields in Silicates: Lattice-Dynamical Evaluation of Atomic Displacement Parameters and Thermodynamic Properties for the Al~2~OSiO~4~ Polymorphs","Acta Crystallographica Section B","1997","53","1","82","94","10.1107/S0108768196011482","","","0.71073","MoKα","","","0.014","","","0.018","","","","","0.938","0.938","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101672","8.5222","0.0011","6.8359","0.001","24.142","0.004","90","","90","","90","","1406.4","0.4","293","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ag2 P2 S11 Ti2 -","- Ag2 P2 S11 Ti2 -","- Ag8 P8 S44 Ti8 -","4","0.5","DU0410","Gaudin, E.; Fischer, L.; Boucher, F.; Evain, M.; Petricek, V.","Ag~2~Ti~2~P~2~S~11~: A New Layered Thiophosphate. Synthesis, Structure Determination and Temperature Dependence of the Silver Distribution","Acta Crystallographica Section B","1997","53","1","67","75","10.1107/S010876819601097X","","","0.71073","MoKα","","","0.0378","","","0.0385","","","","","1.28","1.28","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101673","7.385","0.002","30.831","0.007","7.1168","0.0013","90","","90","","90","","1620.4","0.6","","","","","","","","","","","","5","C m m 2","C 2 -2","35","","","","- H4 Na3 Nd O17 Si6 -","- H4 Na3.005 Nd O17 Si6 -","- H16 Na12.02 Nd4 O68 Si24 -","4","0.5","DU0411","Haile, S. M.; Wuensch, B. J.; Laudise, R. A.; Maier, J.","Structure of Na~3~NdSi~6~O~15~.2H~2~O ‒ a Layered Silicate with Paths for Possible Fast-Ion Conduction","Acta Crystallographica Section B","1997","53","1","7","17","10.1107/S0108768196009950","","","0.71073","MoKα","","","0.0267","","","0.0817","","","","","","","","","","","has coordinates","191104","2020-10-21","18:00:00",""
"2101674","4.69263","0.00005","5.72129","0.00007","4.92805","0.00005","90","","90.6321","0.0009","90","","132.3","0.003","","","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- O4 W Zn -","- O4 W Zn -","- O8 W2 Zn2 -","2","0.5","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101675","4.69114","0.00006","5.72608","0.00007","4.92536","0.00006","90","","90.7507","0.0009","90","","132.293","0.003","","","","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- Cu0.1 O4 W Zn0.9 -","- O4 W Zn -","- O8 W2 Zn2 -","2","0.5","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101676","4.68766","0.00008","5.72752","0.0001","4.92052","0.00008","90","","90.8566","0.0013","90","","132.095","0.004","","","","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- Cu0.15 O4 W Zn0.85 -","- O4 W Zn -","- O8 W2 Zn2 -","2","0.5","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101677","4.68502","0.00005","5.73194","0.00007","4.9156","0.00005","90","","91.0026","0.0009","90","","131.985","0.003","","","","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- Cu0.2 O4 W Zn0.8 -","- O4 W Zn -","- O8 W2 Zn2 -","2","0.5","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101678","4.68499","0.00011","5.73796","0.00016","4.91163","0.00012","89.766","0.002","91.135","0.002","91.467","0.002","131.966","0.006","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.25 O4 W Zn0.75 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101679","4.68411","0.0001","5.74374","0.00013","4.90925","0.0001","89.6303","0.0019","91.1899","0.0018","92.073","0.0018","131.963","0.005","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.3 O4 W Zn0.7 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101680","4.6901","0.0001","5.76474","0.00013","4.90647","0.00008","89.3597","0.0014","91.3394","0.0013","93.2364","0.0013","132.403","0.005","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.35 O4 W Zn0.65 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101681","4.69097","0.00009","5.7751","0.00009","4.90169","0.00007","89.2071","0.0013","91.487","0.0012","93.9239","0.0013","132.425","0.004","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.4 O4 W Zn0.6 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101682","4.69174","0.00012","5.77857","0.00013","4.90054","0.00009","89.1685","0.0017","91.519","0.0016","94.1","0.0016","132.464","0.005","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.45 O4 W Zn0.55 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101683","4.69651","0.00018","5.80159","0.00018","4.89491","0.00011","88.913","0.002","91.8172","0.0019","95.215","0.002","132.736","0.007","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.55 O4 W Zn0.45 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101684","4.6947","0.0003","5.8028","0.0003","4.89158","0.00016","88.871","0.003","91.828","0.003","95.367","0.003","132.588","0.012","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.6 O4 W Zn0.4 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101685","4.70189","0.00011","5.81866","0.00018","4.89057","0.00011","88.706","0.002","92.051","0.002","95.982","0.002","132.962","0.006","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.65 O4 W Zn0.35 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101686","4.7013","0.0004","5.8207","0.0004","4.889","0.0002","88.678","0.004","92.073","0.004","96.099","0.004","132.918","0.016","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.7 O4 W Zn0.3 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101687","4.70508","0.00013","5.82979","0.00011","4.88441","0.00007","88.5414","0.0013","92.2845","0.0012","96.6112","0.0013","132.951","0.005","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.7 O4 W Zn0.25 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101688","4.70707","0.00019","5.83407","0.00018","4.88649","0.0001","88.511","0.002","92.3254","0.0017","96.735","0.0019","133.124","0.007","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.8 O4 W Zn0.2 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101689","4.70559","0.00012","5.83597","0.0001","4.88391","0.00006","88.4601","0.0012","92.3623","0.001","96.8837","0.0011","133.008","0.004","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.85 O4 W Zn0.15 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101690","4.7095","0.0002","5.8403","0.0002","4.88323","0.00011","88.413","0.002","92.5035","0.0018","97.095","0.002","133.123","0.008","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.9 O4 W Zn0.1 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101691","4.70682","0.00011","5.83985","0.0001","4.88214","0.00006","88.3889","0.0011","92.4646","0.001","97.1148","0.001","133.004","0.004","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Cu0.95 O4 W Zn0.05 -","- O4 W Zn -","- O8 W2 Zn2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101692","4.70953","0.00016","5.84516","0.00014","4.88492","0.00008","88.353","0.0016","92.5081","0.0014","97.2047","0.0015","133.246","0.006","","","","","","","","","","","","3","P -1","-P 1","2","","","","- Cu O4 W -","- Cu O4 W -","- Cu2 O8 W2 -","2","1","HA0150","Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.","Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~","Acta Crystallographica Section B","1997","53","1","102","112","10.1107/S0108768196010403","","neutron","1.227","neutron","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101693","4.13814","0.00004","4.13814","0.00004","4.13814","0.00004","90","","90","","90","","70.8623","0.0012","165","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OA0003","Tanaka, K.; Kato, Y.; Onuki, Y.","4<i>f</i>-Electron Density Distribution in Crystals of CeB~6~ at 165 K and its Analysis Based on the Crystal Field Theory","Acta Crystallographica Section B","1997","53","1","143","152","10.1107/S0108768196009019","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101694","16.228","0.005","8.442","0.004","13.113","0.004","90","","110.26","0.01","90","","1685.3","1.1","295","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H16 Cu N2 S18 -","- C22 H16 Cu N2 S18 -","- C44 H32 Cu2 N4 S36 -","2","1","PA0300","Rahal, M.; Chasseau, D.; Gaultier, J.; Ducasse, L.; Kurmoo, M.; Day, P.","Isothermal Compressibility and Pressure Dependence of the Crystal Structures of the Superconducting Charge-Transfer Salt κ-(BEDT-TTF)~2~Cu(NCS)~2~ [BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene]","Acta Crystallographica Section B","1997","53","1","159","167","10.1107/S0108768195012122","","","0.71073","MoKα","","","0.051","","","0.06","","","","","1","1","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101695","16.138","0.003","8.3","0.001","12.829","0.003","90","","111.27","0.02","90","","1601.3","0.6","295","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H16 Cu N2 S18 -","- C22 H16 Cu N2 S18 -","- C44 H32 Cu2 N4 S36 -","2","1","PA0300","Rahal, M.; Chasseau, D.; Gaultier, J.; Ducasse, L.; Kurmoo, M.; Day, P.","Isothermal Compressibility and Pressure Dependence of the Crystal Structures of the Superconducting Charge-Transfer Salt κ-(BEDT-TTF)~2~Cu(NCS)~2~ [BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene]","Acta Crystallographica Section B","1997","53","1","159","167","10.1107/S0108768195012122","","","0.71073","MoKα","","","0.098","","","0.052","","","","","2.4","2.4","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101696","13.684","0.002","13.684","0.002","19.482","0.005","90","","90","","90","","3648","1.2","298","","","","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- C4 H8 O35 Si17 -","- C4 O38 Si17 -","- C16 O152 Si68 -","4","0.25","SE0181","Knorr, K.; Depmeier, W.","Room-Temperatrue Structure and Geometrical Analysis of the Cubic‒Tetragonal Phase Transition in Dodecasil 3C-THF","Acta Crystallographica Section B","1997","53","1","18","24","10.1107/S010876819600972X","","","0.71069","MoKα","","","0.034","","","0.094","","","","","1.147","1.147","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101697","8.198","0.002","8.198","0.002","8.198","0.002","90","","90","","90","","551","0.2","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","","","","","- F6 Na Sb -","- F6 Na Sb -","- F24 Na4 Sb4 -","4","0.0208333","SE0203","Sowa, H.","Pressure-Induced <i>Fm</i>-3<i>m</i> <i>R</i>-3 Phase Transition in NaSbF~6~","Acta Crystallographica Section B","1997","53","1","25","31","10.1107/S010876819601066X","","","0.7107","MoKα","","","0.0225","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101698","10.835","0.005","5.279","0.012","7.067","0.008","90","","90","","90","","404.2","0.4","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","","Sodium magnesiosilicate","","- Mg Na2 O4 Si -","- Mg Na2 O4 Si -","- Mg4 Na8 O16 Si4 -","4","1","AB0354","Withers, Ray L.; Lobo, Charlene; Thompson, John G.; Schmid, Siegbert","A Modulation Wave Approach to the Structural Characterisation of Three New Cristobalite-related Sodium Magnesiosilicates","Acta Crystallographica, Section B","1997","53","2","203","220","10.1107/S0108768196012335","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101699","10.835","0.005","5.279","0.012","7.067","0.008","90","","90","","90","","404.2","0.4","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","","Sodium magnesiosilicate","","- Mg Na2 O4 Si -","- Mg Na2 O4 Si -","- Mg4 Na8 O16 Si4 -","4","1","AB0354","Withers, Ray L.; Lobo, Charlene; Thompson, John G.; Schmid, Siegbert","A Modulation Wave Approach to the Structural Characterisation of Three New Cristobalite-related Sodium Magnesiosilicates","Acta Crystallographica, Section B","1997","53","2","203","220","10.1107/S0108768196012335","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101700","10.835","0.005","5.279","0.012","7.067","0.008","90","","90","","90","","404.2","0.4","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","","Sodium magnesiosilicate","","- Mg Na2 O4 Si -","- Mg Na2 O4 Si -","- Mg4 Na8 O16 Si4 -","4","1","AB0354","Withers, Ray L.; Lobo, Charlene; Thompson, John G.; Schmid, Siegbert","A Modulation Wave Approach to the Structural Characterisation of Three New Cristobalite-related Sodium Magnesiosilicates","Acta Crystallographica, Section B","1997","53","2","203","220","10.1107/S0108768196012335","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101701","10.835","0.005","5.279","0.012","7.067","0.008","90","","90","","90","","404.2","0.4","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","","Sodium magnesiosilicate","","- Mg Na2 O4 Si -","- Mg Na2 O4 Si -","- Mg4 Na8 O16 Si4 -","4","1","AB0354","Withers, Ray L.; Lobo, Charlene; Thompson, John G.; Schmid, Siegbert","A Modulation Wave Approach to the Structural Characterisation of Three New Cristobalite-related Sodium Magnesiosilicates","Acta Crystallographica, Section B","1997","53","2","203","220","10.1107/S0108768196012335","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101702","10.487","0.007","14.351","0.004","5.243","0.006","90","","90","","90","","789.1","1.1","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Sodium magnesiosilicate","","- Al0.15 Mg0.79 Na1.74 O4 Si1.06 -","- Mg0.865 Na1.74 O4 Si1.135 -","- Mg6.92 Na13.92 O32 Si9.08 -","8","1","AB0354","Withers, Ray L.; Lobo, Charlene; Thompson, John G.; Schmid, Siegbert","A Modulation Wave Approach to the Structural Characterization of Three New Cristobalite-Related Sodium Magnesiosilicates","Acta Crystallographica Section B","1997","53","2","203","220","10.1107/S0108768196012335","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101703","5.33","0.006","5.33","0.006","7.086","0.005","90","","90","","90","","201.3","0.4","293","","293","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","Sodium magnesiosilicate","","- Mg0.9 Na1.8 O4 Si1.1 -","- Mg0.9 Na1.8 O4 Si1.1 -","- Mg1.8 Na3.6 O8 Si2.2 -","2","0.25","AB0354","Withers, Ray L.; Lobo, Charlene; Thompson, John G.; Schmid, Siegbert","A Modulation Wave Approach to the Structural Characterization of Three New Cristobalite-Related Sodium Magnesiosilicates","Acta Crystallographica Section B","1997","53","2","203","220","10.1107/S0108768196012335","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101704","4.6085","0.0001","4.6085","0.0001","3.0867","0.0001","90","","90","","90","","65.556","0.003","","","","","","","","","","","","3","P 42/m n m","-P 4n 2n","","","","","- O4 Sb0.92 V1.08 -","- O2 Sb V -","- O4 Sb2 V2 -","2","0.125","AB0356","Landa-Cánovas, A. R.; Hansen, S.; Ståhl, K.","Rutile Superstructure of Sb~0.9~V~1.1~O~4~","Acta Crystallographica Section B","1997","53","2","221","230","10.1107/S0108768196012955","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101705","6.5174","","6.5174","","6.1734","","90","","90","","90","","262.224","","","","","","","","","","","","","3","I 41 m d","I 41b -2","","","","","- O4 Sb0.9 V1.1 -","- O4 Sb V -","- O16 Sb4 V4 -","4","0.25","AB0356","Landa-Cánovas, A. R.; Hansen, S.; Ståhl, K.","Rutile Superstructure of Sb~0.9~V~1.1~O~4~","Acta Crystallographica Section B","1997","53","2","221","230","10.1107/S0108768196012955","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101706","8.356","0.002","10.842","0.002","8.544","0.002","90","","94.13","0.02","90","","772","0.3","122","0.5","122","0.5","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-(-)-ortho-fluoromandelic acid","","- C8 H7 F O3 -","- C8 H7 F O3 -","- C32 H28 F4 O12 -","4","2","AB0363","Larsen, S.; Marthi, K.","Structures of the Optically Active Monofluoro-Substituted Mandelic Acids: Relation to Their Racemic Counterparts and Thermochemical Properties","Acta Crystallographica Section B","1997","53","2","280","292","10.1107/S0108768196013419","","","1.54184","CuKα","","0.0294","0.0287","","0.0759","0.0749","","","","1.104","1.102","1.102","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101707","8.493","0.003","5.8426","0.0007","15.628","0.003","90","","104.1","0.02","90","","752.1","0.3","112","0.5","112","0.5","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-(-)-meta-fluoromandelic acid","","- C8 H7 F O3 -","- C8 H7 F O3 -","- C32 H28 F4 O12 -","4","2","AB0363","Larsen, S.; Marthi, K.","Structures of the Optically Active Monofluoro-Substituted Mandelic Acids: Relation to Their Racemic Counterparts and Thermochemical Properties","Acta Crystallographica Section B","1997","53","2","280","292","10.1107/S0108768196013419","","","1.54184","CuKα","","0.0329","0.0292","","0.0873","0.0827","","","","1.052","1.057","1.057","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101708","8.464","0.002","5.8518","0.0013","15.868","0.002","90","","107.56","0.02","90","","749.3","0.3","122","0.5","122","0.5","","","","","","","","4","C 1 2 1","C 2y","5","","(R)-(-)-para-fluoromandelic acid","","- C8 H7 F O3 -","- C8 H7 F O3 -","- C32 H28 F4 O12 -","4","1","AB0363","Larsen, S.; Marthi, K.","Structures of the Optically Active Monofluoro-Substituted Mandelic Acids: Relation to Their Racemic Counterparts and Thermochemical Properties","Acta Crystallographica Section B","1997","53","2","280","292","10.1107/S0108768196013419","","","0.71073","MoKα","","0.0432","0.0356","","0.1134","0.0948","","","","1.121","1.099","1.099","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101709","9.1314","","12.8672","","13.0317","","90","","126.603","","90","","1229.2","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C6 H12 Cl2 N2 O2 Sn -","- C6 H12 Cl2 N2 O2 Sn -","- C24 H48 Cl8 N8 O8 Sn4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199469","2020-10-21","18:00:00",""
"2101710","19.463","0.003","18.92","0.003","8.735","0.001","90","","112.5","0.1","90","","2972","2","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C3 H4 F K O4 -","- C3 H2 F K O4 -","- C60 H40 F20 K20 O80 -","20","2.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101711","19.369","0.008","9.06","0.004","28.76","0.01","90","","103.13","0.03","90","","4915","3","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C42 H68 Co2 N10 O6 -","- C42 Co2 N10 O10 -","- C168 Co8 N40 O40 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101712","9.147","0.006","20.925","0.01","11.276","0.013","90","","109.33","0.06","90","","2037","3","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C20 H24 Br4 -","- C20 H24 Br4 -","- C80 H96 Br16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199469","2020-10-21","18:00:00",""
"2101713","10.632","","73.538","","10.097","","90","","90","","90","","7894.4","","","","","","","","","","","","","6","F d d 2","F 2 -2d","43","","","","- C16 H15 Cl3 N2 O5 S -","- C16 H15 Cl3 N2 O5 S -","- C256 H240 Cl48 N32 O80 S16 -","16","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101714","20.074","","42.388","","10.497","","90","","90","","90","","8931.86","","","","","","","","","","","","","7","F d d 2","F 2 -2d","43","","","","- C36 H46 F12 N6 Ni O2 P2 -","- C36 H46 F12 N6 Ni O2 P2 -","- C288 H368 F96 N48 Ni8 O16 P16 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199469","2020-10-21","18:00:00",""
"2101715","12.593","0.002","15.466","0.003","20.479","0.003","90","","100.03","0.04","90","","3927.6","1.2","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C40 H30 F6 N O5 P2 Rh -","- C40 H30 F6 N O5 P2 Rh -","- C160 H120 F24 N4 O20 P8 Rh4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199469","2020-10-21","18:00:00",""
"2101716","13.591","0.006","10.704","0.007","14.416","0.006","90","","101.29","0.01","90","","2056.6","1.8","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C14 H25 Cl2 N2 O10 Rh -","- C14 Cl2 N2 O10 Rh -","- C56 Cl8 N8 O40 Rh4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101717","11.364","","32.149","","12.831","","90","","90","","90","","4687.69","","","","","","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C11 H14 O6 -","- C11 H14 O6 -","- C176 H224 O96 -","16","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101718","20.712","","32.934","","9.78","","90","","90","","90","","6671.22","","","","","","","","","","","","","6","F d d 2","F 2 -2d","43","","","","- C36 H30 Cl2 Co O2 P2 -","- C36 H30 Cl2 Co O2 P2 -","- C288 H240 Cl16 Co8 O16 P16 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101719","12.7","0.01","12.6","0.01","24.45","0.02","90","","91","0.1","90","","3912","5","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C16 H21 Cl3 Cu N O P -","- C16 H21 Cl3 Cu N O P -","- C128 H168 Cl24 Cu8 N8 O8 P8 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199469","2020-10-21","18:00:00",""
"2101720","14.924","","14.924","","41.145","","90","","90","","120","","7936.3","","","","","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","","","- C24 H33 Cl3 Ir P3 -","- C24 H33 Cl3 Ir P3 -","- C288 H396 Cl36 Ir12 P36 -","12","0.666667","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101721","17.22","0.02","5.92","0.02","22.14","0.02","90","","116.6","0.5","90","","2018","12","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H21 Cu N3 O4 -","- C20 Cu N2 O4 -","- C80 Cu4 N8 O16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101722","10.217","0.002","19.954","0.003","17.1","0.003","90","","98.14","0.03","90","","3451.1","1.1","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C34 H20 Cr2 O11 P2 -","- C34 H20 Cr2 O11 P2 -","- C136 H80 Cr8 O44 P8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101723","10.017","0.009","19.639","0.008","20.129","0.002","90","","106.744","0.005","90","","3792","4","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C32 H72 Si4 -","- C32 H72 Si4 -","- C128 H288 Si16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101724","14.088","0.003","11.237","0.005","13.331","0.003","90","","90.97","0.02","90","","2110.1","1.1","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H29 Cl5 N2 Sn -","- C8 H24 Cl5 N2 Sn -","- C32 H96 Cl20 N8 Sn4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","194546","2020-10-21","18:00:00",""
"2101725","14.277","0.004","11.669","0.002","14.163","0.003","90","","90.3","0.02","90","","2359.5","0.9","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H33 Br5 N2 Sn -","- C8 H24 Br5 N2 Sn -","- C32 H96 Br20 N8 Sn4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","194546","2020-10-21","18:00:00",""
"2101726","20.95","","29.162","","5.603","","90","","90","","90","","3423.12","","","","","","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C17 H18 N4 O2 P2 -","- C17 H18 N4 O2 P2 -","- C136 H144 N32 O16 P16 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101727","14.003","0.006","18.397","0.007","17.571","0.006","90","","96.46","0.03","90","","4498","3","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C28 H68 Fe Mo2 N3 S10 -","- C20 Fe Mo2 N2 S10 -","- C80 Fe4 Mo8 N8 S40 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101728","12.522","","12.522","","13.833","","90","","90","","120","","1878.43","","","","","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","","","- C12 H9 O3 P Se -","- C12 H9 O3 P Se -","- C72 H54 O18 P6 Se6 -","6","0.333333","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101729","12.665","0.002","14.449","0.002","18.402","0.003","90","","102.94","0.01","90","","3282","0.9","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H36 Cl2 N4 Pd2 -","- C20 Cl2 N4 Pd2 -","- C80 Cl8 N16 Pd8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101730","7.59","0.01","11.72","0.02","8.85","0.01","90","","96.3","","90","","782.5","1.9","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C4 H8 Cl2 Ge O2 -","- C4 H8 Cl2 Ge O2 -","- C16 H32 Cl8 Ge4 O8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199607","2020-10-21","18:00:00",""
"2101731","26.54","0.01","9.208","0.003","21.595","0.009","90","","135.3","0.02","90","","3712","3","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H46 Cr4 Mn S6 -","- C32 Cr4 Mn S6 -","- C128 Cr16 Mn4 S24 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101732","26.738","0.005","9.195","0.001","21.419","0.003","90","","135.976","0.002","90","","3659.6","1","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H46 Cr4 Fe S6 -","- C32 H46 Cr4 Fe S6 -","- C128 H184 Cr16 Fe4 S24 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","194525","2020-10-21","18:00:00",""
"2101733","21.04","0.008","9.172","0.003","14.873","0.006","90","","125.05","","90","","2349.7","1.5","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C20 H38 N4 O7 -","- C20 N4 O7 -","- C80 N16 O28 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101734","20.495","","21.172","","11.554","","90","","99.98","","90","","4937.65","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C40 H88 Si4 -","- C40 H88 Si4 -","- C160 H352 Si16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101735","18.706","0.007","9.961","0.001","12.404","0.003","90","","131.36","0.01","90","","1734.8","0.8","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C15 H11 Cl4 O2 Sb -","- C15 Cl4 O2 Sb -","- C60 Cl16 O8 Sb4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101736","24.002","0.002","11.957","0.003","22.399","0.006","90","","111.805","0.003","90","","5968","2","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C40 H74 O8 P4 Rh6 -","- C40 O8 P4 Rh6 -","- C160 O32 P16 Rh24 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101737","15.348","","15.348","","40.703","","90","","90","","120","","8303.49","","","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- C63 H45 Br3 Ni2 -","- C63 Br3 Ni2 -","- C378 Br18 Ni12 -","6","0.333333","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101738","23.088","0.008","6.987","0.001","23.641","0.008","90","","99.25","0.03","90","","3764.1","1.9","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H36 Cu N6 O4 -","- C36 H36 Cu N6 O4 -","- C144 H144 Cu4 N24 O16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101739","12.423","","22.107","","9.363","","90","","90","","90","","2571.41","","","","","","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C16 H16 O2 -","- C16 H16 O2 -","- C128 H128 O16 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101740","21.32","0.005","21.869","0.003","13.029","0.005","90","","118.28","0.01","90","","5350","3","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C19 H47 Cu6 Mo6 N3 O7 S19 -","- Cu6 Mo6 O6 S19 -","- Cu24 Mo24 O24 S76 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101741","15.994","0.005","11.238","0.003","21.793","0.006","90","","102.41","0.02","90","","3825.6","1.9","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C20 H32 O5 -","- C20 H32 O5 -","- C160 H256 O40 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101742","14.207","0.004","24.289","0.004","11.773","0.002","90","","96.27","0.02","90","","4038.3","1.5","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C39 H46 O14 V2 -","- C32 H38 O14 V2 -","- C128 H152 O56 V8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101743","17.399","0.004","11.655","0.003","8.701","0.004","90","","95.86","0.02","90","","1755.2","1","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H12 B Cs O14 -","- C12 B Cs O14 -","- C48 B4 Cs4 O56 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101744","11.969","","14.057","","10.851","","90","","120.59","","90","","1571.59","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H23 N O2 -","- C17 H30 N O2 -","- C68 H120 N4 O8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101745","18.8487","0.0007","11.1363","0.0003","12.406","0.0007","90","","108.535","0.004","90","","2469","0.19","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H24 Co N6 O9 S2 -","- C18 Co N6 O9 S2 -","- C72 Co4 N24 O36 S8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101746","22.08","0.02","14.47","0.01","30.72","0.02","90","","95.1","0.5","90","","9776","15","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C54 H38 O6 P2 Pt -","- C54 O6 P2 Pt -","- C432 O48 P16 Pt8 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101747","10.127","0.002","19.197","0.004","12.23","0.003","90","","90.39","0.02","90","","2377.6","0.9","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H38 Co N2 O4 -","- C20 H34 Co N2 O4 -","- C80 H136 Co4 N8 O16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101748","16.484","0.005","7.725","0.002","17.1","0.002","90","","116.67","0.02","90","","1945.8","0.9","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H12 Ag N9 O3 -","- C20 Ag N9 O3 -","- C80 Ag4 N36 O12 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101749","12.192","0.002","14.125","0.002","20.474","0.004","90","","92.85","0.02","90","","3521.5","1","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C40 H36 Cl N2 O P2 Rh -","- C39 H34 N2 P2 Rh -","- C156 H136 N8 P8 Rh4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101750","10.144","0.002","7.866","0.002","15.503","0.004","90","","105.02","0.02","90","","1194.8","0.5","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C9 H16 O5 Si2 -","- C9 H16 O5 Si2 -","- C36 H64 O20 Si8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101751","16.445","0.004","13.889","0.004","12.77","0.003","90","","122.82","0.01","90","","2451.2","1.1","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C14 H20 Cu2 N10 O11 S2 -","- C14 Cu2 N10 O11 S2 -","- C56 Cu8 N40 O44 S8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101752","15.524","","15.524","","17.294","","90","","90","","90","","4167.76","","","","","","","","","","","","","5","I -4 c 2","I -4 -2c","120","","","","- C9 H29 I O2 Sn3 -","- C9 H29 I O2 Sn3 -","- C72 H232 I8 O16 Sn24 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","189073","2020-10-21","18:00:00",""
"2101753","15.508","","59.948","0.006","7.226","0.001","90","","90","","90","","6717.8","1.1","","","","","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C10 H23 N3 O11.5 V -","- C10 H9 N3 O11.5 V -","- C160 H144 N48 O184 V16 -","16","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199468","2020-10-21","18:00:00",""
"2101754","11.421","0.001","6.019","0.001","10.177","0.001","90","","104.62","0.01","90","","676.95","0.15","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C5 H6 N2 O4 -","- C5 H6 N2 O4 -","- C20 H24 N8 O16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101755","15.91","0.009","13.04","0.004","16.522","0.007","90","","116.33","0.03","90","","3072","2","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H39 N3 O4 Sr -","- C32 H39 N3 O4 Sr -","- C128 H156 N12 O16 Sr4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2101756","14.911","0.002","10.589","0.001","8.765","0.001","90","","114.21","0.01","90","","1262.2","0.3","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C7 H10 Cu F6 N S2 -","- C7 H10 Cu F6 N S2 -","- C28 H40 Cu4 F24 N4 S8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101757","16.153","","43.501","","11.429","","90","","90","","90","","8030.83","","","","","","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C32 H48 I2 Na2 O14 -","- C32 I2 Na2 O14 -","- C256 I16 Na16 O112 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101758","22.643","","22.643","","13.401","","90","","90","","120","","5950.26","","","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- C24 H67 N25 Si4 -","- C24 H48 N25 Si4 -","- C144 H288 N150 Si24 -","6","0.333333","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101759","12.967","0.001","13.801","0.001","20.368","0.002","90","","94.7","0.01","90","","3632.8","0.5","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C44 H37 Cl O P2 Ru -","- C43 H37 P2 Ru -","- C172 H148 P8 Ru4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","191021","2020-10-21","18:00:00",""
"2101760","32.228","0.013","16.373","0.006","20.689","0.005","90","","114.49","0.02","90","","9935","6","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C44 H80 Si5 -","- C44 Si5 -","- C352 Si40 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101761","17.601","0.007","12.906","0.007","14.107","0.008","90","","124.08","0.04","90","","2654","3","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C12 H38 N6 O16 S2 W2 -","- C12 H38 N6 O15 S2 W2 -","- C48 H152 N24 O60 S8 W8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2101762","17.635","0.002","9.561","0.001","18.234","0.004","90","","97.24","0.01","90","","3049.9","0.8","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H20 O12 Rh6 -","- C24 O12 Rh6 -","- C96 O48 Rh24 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101763","33.226","0.003","11.986","0.002","14.102","0.002","90","","92.72","0.05","90","","5609.7","1.3","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C25 H26 N9 S3 Y -","- C25 H26 N9 S3 Y -","- C200 H208 N72 S24 Y8 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101764","33.244","0.003","11.976","0.002","14.164","0.002","90","","92.72","0.05","90","","5632.8","1.4","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C25 H26 Eu N9 S3 -","- C25 H26 Eu N9 S3 -","- C200 H208 Eu8 N72 S24 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101765","9.503","0.002","16.429","0.006","15.18","","90","","90","","90","","2370","1","","","","","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C15 H14 N2 -","- C15 H14 N2 -","- C120 H112 N16 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101766","24.952","0.002","9.179","0.001","15.262","0.001","90","","116.34","0.02","90","","3132.6","0.7","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C37 H31 Ag O2 P2 -","- C37 Ag O2 P2 -","- C148 Ag4 O8 P8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101767","17.333","0.006","16.072","0.005","12.354","0.004","90","","96.48","0.04","90","","3420","2","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H28 F12 Pt S2 -","- C36 F12 Pt S2 -","- C144 F48 Pt4 S8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101768","30.71","0.02","18.495","","9.685","0.005","90","","90","","90","","5501","5","","","","","","","","","","","","6","F d d 2","F 2 -2d","43","","","","- C26 H38 As Cl Si2 Ti2 -","- C26 H38 As Cl Si2 Ti2 -","- C208 H304 As8 Cl8 Si16 Ti16 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","194525","2020-10-21","18:00:00",""
"2101769","24.4019","0.0006","11.9871","0.0005","7.4982","0.0003","90","","103.749","0.004","90","","2130.44","0.14","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C14 H18 Cl2 N4 Ni O12 -","- C14 Cl2 N4 Ni O12 -","- C56 Cl8 N16 Ni4 O48 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101770","19.169","0.008","9.079","0.004","14.636","0.006","90","","127.21","0.02","90","","2028.6","1.6","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C20 H32 N2 O4 -","- C20 H32 N2 O4 -","- C80 H128 N8 O16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101771","36.69","0.01","8.302","0.008","11.732","0.008","90","","90.02","0.06","90","","3574","4","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H16 Cl Hg N2 S18 -","- C22 Cl Hg N2 S18 -","- C88 Cl4 Hg4 N8 S72 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101772","15.524","0.003","8.52","0.002","15.588","0.003","90","","108.64","0.03","90","","1953.6","0.8","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H28 Ni O4 -","- C16 H28 Ni O4 -","- C64 H112 Ni4 O16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101773","24.758","","15.25","0.002","18.811","","90","","129.98","","90","","5442.2","0.7","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C28 H35 O P Ru Si2 -","- C28 H35 O P Ru Si2 -","- C224 H280 O8 P8 Ru8 Si16 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","194529","2020-10-21","18:00:00",""
"2101774","52.7","0.1","4.81","0.01","8.86","0.02","90","","113.7","0.2","90","","2056","8","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H39 O2 P -","- C18 O2 P -","- C72 O8 P4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101775","24.301","0.009","8.075","0.002","18.131","0.006","90","","91.44","0.03","90","","3557","2","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C32 H25 Cl6 Cu N5 O7 -","- C32 Cl6 Cu N5 O7 -","- C128 Cl24 Cu4 N20 O28 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101776","26.24","0.009","6.109","0.003","26.756","0.009","90","","87.9","0.1","90","","4286","3","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C25 H28 O4 -","- C25 H24 O4 -","- C200 H192 O32 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101777","12.332","0.006","13.867","0.008","9.443","0.005","90","","122.75","0.05","90","","1358.1","1.5","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 F12 O5 Sb2 -","- C4 F12 O5 Sb2 -","- C16 F48 O20 Sb8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101778","16.143","0.009","7.067","0.007","15.058","0.018","90","","108.72","0.08","90","","1627","3","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H10 I2 N2 O7 -","- C12 H10 I2 N2 O7 -","- C48 H40 I8 N8 O28 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199469","2020-10-21","18:00:00",""
"2101779","17.481","0.004","15.05","0.003","18.15","0.006","90","","95.23","0.02","90","","4755","2","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C52 H44 B F5 Mo O P4 -","- C52 F2 Mo O2 P4 -","- C208 F8 Mo4 O8 P16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101780","13.506","0.004","11.081","0.002","15.577","0.005","90","","92.68","0.03","90","","2328.7","1.1","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C26 H30 O2 Yb -","- C26 H30 O2 Yb -","- C104 H120 O8 Yb4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","194546","2020-10-21","18:00:00",""
"2101781","15.305","","15.305","","19.451","","90","","90","","120","","3945.84","","","","","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","","","- C15 H45 N3 Si4 Ti -","- C15 N3 Si4 Ti -","- C90 N18 Si24 Ti6 -","6","0.333333","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101782","15.351","","15.351","","19.52","","90","","90","","120","","3983.67","","","","","","","","","","","","","6","R 3 c :H","R 3 -2""c","161","","","","- C15 H45 Ge N3 Si3 Ti -","- C15 Ge N3 Si3 Ti -","- C90 Ge6 N18 Si18 Ti6 -","6","0.333333","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101783","13.413","0.007","9.063","0.004","12.261","0.009","90","","121.71","0.06","90","","1268","1.5","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H12 Cl2 N2 Pt -","- C12 Cl2 N2 Pt -","- C48 Cl8 N8 Pt4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101784","14.132","0.003","75.251","","8.828","0.008","90","","90","","90","","9388","9","","","","","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C24 H36 Ir2 S -","- C24 H34 Ir2 S -","- C384 H544 Ir32 S16 -","16","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101785","14.501","","8.236","0.001","14.858","0.008","90","","112.53","","90","","1639.1","0.9","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C14 H18 Cl Cu N2 O4 -","- C14 H6 Cl Cu N2 O4 -","- C56 H24 Cl4 Cu4 N8 O16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101786","17.213","0.007","6.342","0.003","8.168","0.004","90","","97.7","0.03","90","","883.6","0.7","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C2 F6 Na2 O4 Sb2 -","- C2 F6 Na2 O4 Sb2 -","- C8 F24 Na8 O16 Sb8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101787","27.429","0.005","7.664","0.003","13.183","0.004","90","","109.04","0.01","90","","2619.7","1.4","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H26 Cl4 O4 -","- C28 H26 Cl4 O4 -","- C112 H104 Cl16 O16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101788","18.391","0.002","9.753","0.001","21.664","0.003","90","","120.094","0.008","90","","3362","0.7","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C37 H31 Cl2 F2 P2 Rh -","- C37 Cl2 P2 Rh -","- C148 Cl8 P8 Rh4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101789","26.354","0.003","5.163","0.001","23.654","0.003","90","","91.2","0.1","90","","3217.8","0.8","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H16 Br N O -","- C20 H16 Br N O -","- C160 H128 Br8 N8 O8 -","8","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101790","15.927","0.004","11.726","0.002","14.422","0.007","90","","91.38","0.03","90","","2692.7","1.5","","","","","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C13 H34 B2 Co F8 N P4 S2 -","- C13 B2 Co F8 N P4 S2 -","- C52 B8 Co4 F32 N4 P16 S8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101791","56.474","0.008","11.457","","6.185","","90","","90","","90","","4001.8","0.6","","","","","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C27 H22 N2 -","- C27 N2 -","- C216 N16 -","8","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101792","9.198","0.002","12.444","0.002","9.963","0.003","90","","96.76","0.02","90","","1132.4","0.5","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C4 H16 Co N7 O6 -","- C4 H16 Co N7 O6 -","- C16 H64 Co4 N28 O24 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101793","25.448","0.007","8.483","0.002","14.512","0.003","90","","101.53","0.02","90","","3069.6","1.3","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C37 H40 O2 Ti2 -","- C37 H40 O2 Ti2 -","- C148 H160 O8 Ti8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101794","20.444","0.007","9.764","0.004","19.589","0.009","90","","104.27","0.03","90","","3790","3","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C26 H38 O12 Rh6 S4 -","- C20 H24 O12 Rh6 S4 -","- C80 H96 O48 Rh24 S16 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","194525","2020-10-21","18:00:00",""
"2101795","25.442","0.008","10.051","0.003","27.062","0.01","90","","94.5","0.1","90","","6899","4","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C73 H108 O12 -","- C73 H108 O12 -","- C292 H432 O48 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101796","12.972","0.003","10.537","0.002","9.567","0.002","90","","104.09","0.03","90","","1268.3","0.5","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C13 H10 Br2 N2 -","- C13 H10 Br2 N2 -","- C52 H40 Br8 N8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101797","18.715","0.004","18.401","0.004","12.794","0.003","90","","122.09","0.02","90","","3732.8","1.7","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C34.12 H41.48 Cl2 Co N5 O3.12 S2 -","- C31 H29 Cl2 Co N5 S2 -","- C124 H116 Cl8 Co4 N20 S8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199468","2020-10-21","18:00:00",""
"2101798","17.47","","25.519","0.011","19.9","","90","","90","","90","","8872","4","","","","","","","","","","","","6","F d d 2","F 2 -2d","43","","","","- C16 H23 Ni P S4 W -","- C11 Ni P S4 W -","- C176 Ni16 P16 S64 W16 -","16","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101799","20.808","0.002","12.368","0.002","20.514","0.002","90","","111.446","0.008","90","","4913.8","1.1","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C46 H42 Cl6 N2 O6 P2 Rh2 -","- C46 H34 Cl6 N2 O6 P2 Rh2 -","- C184 H136 Cl24 N8 O24 P8 Rh8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101800","15.805","0.005","12.727","0.003","18.157","0.005","90","","97.67","0.02","90","","3619.6","1.7","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C21 H50 Al4 Cl4 O8 -","- C21 Al4 Cl4 O8 -","- C84 Al16 Cl16 O32 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101801","13.203","","13.203","","9.639","","90","","90","","120","","1455.15","","","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- C6 H9 As O6 -","- C6 H9 As O6 -","- C36 H54 As6 O36 -","6","0.333333","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101802","37.329","0.009","24.606","","5.876","0.003","90","","90","","90","","5397","3","","","","","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C17 H15 Fe N -","- C17 H15 Fe N -","- C272 H240 Fe16 N16 -","16","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","199471","2020-10-21","18:00:00",""
"2101803","15.044","0.001","32.288","","5.288","0.001","90","","90","","90","","2568.6","0.5","","","","","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C6 H4 N2 O2 -","- C6 H4 N2 O2 -","- C96 H64 N32 O32 -","16","1","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101804","18.154","0.005","12.533","0.002","14.447","0.003","90","","101.69","0.02","90","","3218.9","1.2","","","","","","","","","","","","9","C 1 2/c 1","-C 2yc","15","","","","- C15 H38 B2 Co F8 N O8 P4 S2 -","- C15 B2 Co F8 N O8 P4 S2 -","- C60 B8 Co4 F32 N4 O32 P16 S8 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101805","12.9","0.003","7.74","0.002","49.85","0.01","90","","90.65","0.03","90","","4977","2","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C40 H20 N4 S24 -","- C40 H20 N4 S24 -","- C160 H80 N16 S96 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101806","9.792","0.001","16.978","0.003","9.371","0.001","90","","115.02","0.01","90","","1411.7","0.3","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C17 H24 O -","- C17 H24 O -","- C68 H96 O4 -","4","0.5","AN0533","Marsh, R. E.","The perils of <i>Cc</i> revisited","Acta Crystallographica Section B","1997","53","2","317","322","10.1107/S010876819601381X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101807","22.55","0.02","37.14","0.01","18.994","0.007","90","","114.6","0.05","90","","14464","16","295.2","","295.2","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C80 H112 N8 Ni -","- C80 H112 N8 Ni -","- C640 H896 N64 Ni8 -","8","1","AN0534","Helliwell, M.; Deacon, A.; Moon, K. J.; Powell, A. K.; Cook, M. J.","Two Crystal Structures Towards the Discotic Columnar Mesophase of (1,4,8,11,15,18,22,25-Octahexylphthalocyaninato)nickel","Acta Crystallographica Section B","1997","53","2","231","240","10.1107/S0108768196013043","","","1.5418","CuKα","","","0.165","","","0.1347","","","","","3.294","3.294","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101808","22.347","0.0013","37.246","0.0013","18.834","0.003","90","","115.185","0.01","90","","14186","3","103","2","103","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C80 H112 N8 Ni -","- C80 H112 N8 Ni -","- C640 H896 N64 Ni8 -","8","2","AN0534","Helliwell, M.; Deacon, A.; Moon, K. J.; Powell, A. K.; Cook, M. J.","Two Crystal Structures Towards the Discotic Columnar Mesophase of (1,4,8,11,15,18,22,25-Octahexylphthalocyaninato)nickel","Acta Crystallographica Section B","1997","53","2","231","240","10.1107/S0108768196013043","","","0.504","Synchrotron","","0.1237","0.0687","","0.2117","0.1599","","","","1.103","1.116","1.116","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101809","11.21","0.003","15.181","0.004","7.734","0.002","90","","102.75","0.03","90","","1283.7","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","(2)","","","- C13 H11 N3 O4 -","- C13 H11 N3 O4 -","- C52 H44 N12 O16 -","4","1","DE0002","Khatib, S.; Botoshansky, M.; Eichen, Y.","Effects of Crystal Packing on Photoinduced Proton-Transfer Processes of 2,4-Dinitrobenzylpyridine Derivatives","Acta Crystallographica Section B","1997","53","2","306","316","10.1107/S0108768196013729","","","0.7107","MoKα","","0.074","0.0566","","0.213","0.1659","","","","1.262","1.091","1.091","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101810","10.214","0.003","13.221","0.004","10.068","0.003","92.12","0.03","105.29","0.03","89.55","0.03","1310.6","0.7","293","2","293","2","","","","","","","","4","P -1","-P 1","2","(3)","alpha-(2-pyridine)-2,4-dinitrophenylethenyl","","- C13 H11 N3 O4 -","- C13 H11 N3 O4 -","- C52 H44 N12 O16 -","4","2","DE0002","Khatib, S.; Botoshansky, M.; Eichen, Y.","Effects of Crystal Packing on Photoinduced Proton-Transfer Processes of 2,4-Dinitrobenzylpyridine Derivatives","Acta Crystallographica Section B","1997","53","2","306","316","10.1107/S0108768196013729","","","0.7107","MoKα","","0.1329","0.064","","0.2129","0.125","","","","1.183","1.342","1.342","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101811","9.941","0.003","11.195","0.003","15.463","0.005","90","","102.29","0.03","90","","1681.4","0.9","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","(4)","","","- C18 H14 N4 O4 -","- C18 H14 N4 O4 -","- C72 H56 N16 O16 -","4","1","DE0002","Khatib, S.; Botoshansky, M.; Eichen, Y.","Effects of Crystal Packing on Photoinduced Proton-Transfer Processes of 2,4-Dinitrobenzylpyridine Derivatives","Acta Crystallographica Section B","1997","53","2","306","316","10.1107/S0108768196013729","","","0.7107","MoKα","","0.1064","0.0575","","0.1723","0.1214","","","","1.108","1.23","1.23","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101812","17.983","0.002","20.682","0.003","9.384","0.006","90","","90","","90","","3490","2","294","","294.2","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C42 H36 O3 P2 -","- C42 H35 O3 P2 -","- C168 H140 O12 P8 -","4","1","FG0006","Fu, T. Y.; Liu, Z.; Olovsson, G.; Scheffer, J. R.; Trotter, J.","Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylphosphine Oxide)","Acta Crystallographica Section B","1997","53","2","293","299","10.1107/S0108768196013602","","","1.5418","CuKα","","0.0601","0.0386","","0.0426","0.0411","","","","2.372","2.564","2.564","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101813","18.191","0.001","20.748","0.002","9.436","0.002","90","","90","","90","","3561.4","0.9","294","","294.2","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C43 H38 O3 P2 -","- C43 H37 O3 P2 -","- C172 H148 O12 P8 -","4","1","FG0006","Fu, T. Y.; Liu, Z.; Olovsson, G.; Scheffer, J. R.; Trotter, J.","Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylphosphine Oxide)","Acta Crystallographica Section B","1997","53","2","293","299","10.1107/S0108768196013602","","","1.5418","CuKα","","0.1244","0.0396","","0.079","0.039","","","","3.504","2.102","2.102","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101814","18.076","0.002","20.904","0.002","9.432","0.006","90","","90","","90","","3564","2","294","","294.2","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C43 H38 O3 P2 -","- C43 H37 O3 P2 -","- C172 H148 O12 P8 -","4","1","FG0006","Fu, T. Y.; Liu, Z.; Olovsson, G.; Scheffer, J. R.; Trotter, J.","Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylphosphine Oxide)","Acta Crystallographica Section B","1997","53","2","293","299","10.1107/S0108768196013602","","","1.5418","CuKα","","0.101","0.0415","","0.045","0.0413","","","","1.739","2.066","2.066","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101815","18.223","0.002","9.435","0.003","21.946","0.002","90","","103.43","0.007","90","","3670.1","1.3","294","","294.2","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C44 H38 O4 P2 -","- C44 H38 O4 P2 -","- C176 H152 O16 P8 -","4","1","FG0006","Fu, T. Y.; Liu, Z.; Olovsson, G.; Scheffer, J. R.; Trotter, J.","Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylphosphine Oxide)","Acta Crystallographica Section B","1997","53","2","293","299","10.1107/S0108768196013602","","","1.5418","CuKα","","0.12","0.049","","0.085","0.058","","","","","2.98","2.98","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101816","10.21","0.001","21.152","0.003","16.462","0.001","90","","95.916","0.007","90","","3536.2","0.6","294","","294","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C45 H38 O3 -","- C45 H38 O3 -","- C180 H152 O12 -","4","1","FG0007","Fu, T. Y.; Scheffer, J. R.; Trotter, J.","Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol)","Acta Crystallographica Section B","1997","53","2","300","305","10.1107/S0108768196013614","","","1.5418","CuKα","","","0.043","","","0.046","","","","","2.81","2.81","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101817","13.623","0.003","15.96","0.005","15.95","0.002","90","","98.54","0.02","90","","3429.4","1.4","294","","294","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C44 H38 O3 -","- C44 H38 O3 -","- C176 H152 O12 -","4","1","FG0007","Fu, T. Y.; Scheffer, J. R.; Trotter, J.","Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol)","Acta Crystallographica Section B","1997","53","2","300","305","10.1107/S0108768196013614","","","1.5418","CuKα","","","0.056","","","0.06","","","","","3.8","3.8","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101818","10.703","0.002","10.208","0.003","34.057","0.002","90","","98.604","0.008","90","","3679.1","1.3","294","","294","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C49 H40 O2 -","- C49 H40 O2 -","- C196 H160 O8 -","4","1","FG0007","Fu, T. Y.; Scheffer, J. R.; Trotter, J.","Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol)","Acta Crystallographica Section B","1997","53","2","300","305","10.1107/S0108768196013614","","","1.5418","CuKα","","0.1465","0.0525","","0.0803","0.069","","","","1.584","2.1","2.1","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101819","8.854","0.006","9.992","0.003","32.04","0.02","90","","97.34","0.03","90","","2811","3","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H45 N5 O4 S2 -","- C20 H44 N5 O4 S2 -","- C80 H176 N20 O16 S8 -","4","1","HR0032","Li, Q.; Mak, T. C. W.","Inclusion Compounds of Thiourea and Peralkylated Ammonium Salts. VI. Hydrogen-Bonded Host Lattices Constructed From Thiourea and Anions of Oxalic Acid and Fumaric Acid","Acta Crystallographica Section B","1997","53","2","252","261","10.1107/S0108768196012918","","","0.71073","MoKα","","","0.055","","","0.056","","","","","1.63","1.63","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101820","6.269","0.002","8.118","0.004","14.562","0.008","104.79","0.04","91.72","0.04","101.3","0.04","700.1","0.6","291","","","","","","","","","","","5","P -1","-P 1","2","","","","- C9 H19 N3 O4 S -","- C9 H7 N3 O4 S -","- C18 H14 N6 O8 S2 -","2","1","HR0032","Li, Q.; Mak, T. C. W.","Inclusion Compounds of Thiourea and Peralkylated Ammonium Salts. VI. Hydrogen-Bonded Host Lattices Constructed From Thiourea and Anions of Oxalic Acid and Fumaric Acid","Acta Crystallographica Section B","1997","53","2","252","261","10.1107/S0108768196012918","","","0.71073","MoKα","","","0.078","","","0.089","","","","","1.41","1.41","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101821","11.34","0.002","9.293","0.006","14.619","0.002","90","","102.41","0.01","90","","1504.6","1","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H50 N6 O4 S2 -","- C22 H48 N6 O4 S2 -","- C44 H96 N12 O8 S4 -","2","0.5","HR0032","Li, Q.; Mak, T. C. W.","Inclusion Compounds of Thiourea and Peralkylated Ammonium Salts. VI. Hydrogen-Bonded Host Lattices Constructed From Thiourea and Anions of Oxalic Acid and Fumaric Acid","Acta Crystallographica Section B","1997","53","2","252","261","10.1107/S0108768196012918","","","0.71073","MoKα","","","0.05","","","0.057","","","","","1.11","1.11","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101822","16.866","0.004","8.311","0.001","17.603","0.002","90","","104.94","0.01","90","","2384.1","0.7","291","","","","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","","","- C17 H39 N3 O6 S -","- C17 H39 N3 O6 S -","- C68 H156 N12 O24 S4 -","4","1","HR0032","Li, Q.; Mak, T. C. W.","Inclusion Compounds of Thiourea and Peralkylated Ammonium Salts. VI. Hydrogen-Bonded Host Lattices Constructed From Thiourea and Anions of Oxalic Acid and Fumaric Acid","Acta Crystallographica Section B","1997","53","2","252","261","10.1107/S0108768196012918","","","0.71073","MoKα","","","0.048","","","0.057","","","","","1.72","1.72","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101823","8.768","0.005","11.036","0.006","19.79","0.01","90","","96.92","0.04","90","","1901","1.8","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C10 H28 Cl N5 Se2 -","- C10 H28 Cl N5 Se2 -","- C40 H112 Cl4 N20 Se8 -","4","1","HR0033","Li, Q.; Mak, T. C. W.","New Inclusion Compounds of Selenourea with Tetraethyl- and Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1997","53","2","262","271","10.1107/S010876819601292X","","","0.71073","MoKα","","","0.055","","","0.055","","","","","1.33","1.33","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101824","18.091","0.004","13.719","0.003","11.539","0.002","90","","111.93","0.03","90","","2656.6","1.1","291","","","","","","","","","","","5","C 1 c 1","C -2yc","","","","","- C15 H40 Cl N7 Se3 -","- C15 H40 Cl N7 Se3 -","- C60 H160 Cl4 N28 Se12 -","4","1","HR0033","Li, Q.; Mak, T. C. W.","New Inclusion Compounds of Selenourea with Tetraethyl- and Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1997","53","2","262","271","10.1107/S010876819601292X","","","0.71073","MoKα","","","0.051","","","0.051","","","","","1.66","1.66","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101825","18.309","0.004","13.807","0.003","11.577","0.002","90","","112.45","0.03","90","","2704.8","1.1","291","","","","","","","","","","","5","C 1 c 1","C -2yc","","","","","- C15 H40 Br N7 Se3 -","- C15 H40 Br N7 Se3 -","- C60 H160 Br4 N28 Se12 -","4","1","HR0033","Li, Q.; Mak, T. C. W.","New Inclusion Compounds of Selenourea with Tetraethyl- and Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1997","53","2","262","271","10.1107/S010876819601292X","","","0.71073","MoKα","","","0.049","","","0.048","","","","","1.25","1.25","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101826","8.976","0.001","14.455","0.002","15.377","0.003","90","","94.16","0.01","90","","1989.9","0.5","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H32 I N3 Se -","- C13 H32 I N3 Se -","- C52 H128 I4 N12 Se4 -","4","1","HR0033","Li, Q.; Mak, T. C. W.","New Inclusion Compounds of Selenourea with Tetraethyl- and Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1997","53","2","262","271","10.1107/S010876819601292X","","","0.71073","MoKα","","","0.062","","","0.066","","","","","1.5","1.5","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101827","9.155","0.002","32.074","0.003","7.35","0.001","90","","90.9","0.01","90","","2158","0.6","290","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C7 H20 N O4 P -","- C7 H20 N O4 P -","- C56 H160 N8 O32 P8 -","8","2","SH0085","Fabry, Jan; Petricek, Vaclav; Kroupa, Jan; Cisarova, Ivana","Revision of Ferroelastic Structures of <i>n</i>-Heptyl- and <i>n</i>-Octylammonium Dihydrogen Phosphate Crystals","Acta Crystallographica Section B","1997","53","2","272","279","10.1107/S0108768196012426","","","0.71073","MoKα","","","0.039","","","0.0594","","","","1.53","1.66","1.66","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101828","9.163","0.001","34.677","0.004","7.361","0.007","90","","90.81","0.01","90","","2339","2","290","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H22 N O4 P -","- C8 H22 N O4 P -","- C64 H176 N8 O32 P8 -","8","2","SH0085","Fabry, Jan; Petricek, Vaclav; Kroupa, Jan; Cisarova, Ivana","Revision of Ferroelastic Structures of <i>n</i>-Heptyl- and <i>n</i>-Octylammonium Dihydrogen Phosphate Crystals","Acta Crystallographica Section B","1997","53","2","272","279","10.1107/S0108768196012426","","","0.71073","MoKα","","","0.0333","","","0.0478","","","","1.19","1.23","1.23","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101829","6.751","0.004","11.746","0.007","12.003","0.008","90","","90","","90","","951.8","1","295","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- H14 Ni O11 S -","- H14 Ni O11 S -","- H56 Ni4 O44 S4 -","4","1","AB0357","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge Density in Orthorhombic NiSO~4~.7H~2~O at Room Temperature and 25 K","Acta Crystallographica Section B","1997","53","3","325","336","10.1107/S0108768196014061","","","0.71069","MoKα","","","0.0137","","","0.0327","","","","","2.162","2.162","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101830","6.706","0.003","11.796","0.006","11.949","0.006","90","","90","","90","","945","1","25","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- H14 Ni O11 S -","- H14 Ni O11 S -","- H56 Ni4 O44 S4 -","4","1","AB0357","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge Density in Orthorhombic NiSO~4~.7H~2~O at Room Temperature and 25 K","Acta Crystallographica Section B","1997","53","3","325","336","10.1107/S0108768196014061","","neutron","1.215","neutron","","","0.034","","","0.046","","","","","1.68","1.68","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2101831","6.706","0.003","11.796","0.006","11.949","0.006","90","","90","","90","","945","1","25","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- H14 Ni O11 S -","- H14 Ni O11 S -","- H56 Ni4 O44 S4 -","4","1","AB0357","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge Density in Orthorhombic NiSO~4~.7H~2~O at Room Temperature and 25 K","Acta Crystallographica Section B","1997","53","3","325","336","10.1107/S0108768196014061","","","0.71069","MoKα","","","0.0149","","","0.0338","","","","","1.458","1.458","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2101832","11.385","0.002","6.5565","0.0012","13.076","0.002","90","","96.24","0.011","90","","970.3","0.3","294","1","294","1","","","","","","","","4","P 1 2/a 1","-P 2ya","13","","1,4-Diazabicyclo[2.2.2]octane- 4,4'-Isopropylidenediphenol (1/1)","","- C21 H28 N2 O2 -","- C21 H28 N2 O2 -","- C42 H56 N4 O4 -","2","0.5","AB0360","Ferguson, George","Crystal Engineering Using Bisphenols. Chains, Ladders and Sheets Formed by the Adducts of 1,4-Diazabicyclo[2.2.2]octane with Bisphenols: Structures of Adducts with 4,4'-Isopropylidenediphenol (1/1), 4,4'-Oxodiphenol (1/1) and 4,4'-Thiodiphenol (1/1 and 2/1)","Acta Crystallographica Section B","1997","53","3","513","520","10.1107/S0108768196014036","","","0.7107","MolybdenumKα","","0.1786","0.0587","","0.1707","0.1389","","","","0.928","1.246","1.246","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101833","9.4222","0.0011","11.1886","0.0015","15.694","0.002","90","","90","","90","","1654.5","0.4","294","1","294","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1,4-Diazabicyclo[2.2.2]octane- 4,4'-Oxodiphenol (1/1)","","- C18 H22 N2 O3 -","- C18 H22 N2 O3 -","- C72 H88 N8 O12 -","4","1","AB0360","Ferguson, George","Crystal Engineering Using Bisphenols. Chains, Ladders and Sheets Formed by the Adducts of 1,4-Diazabicyclo[2.2.2]octane with Bisphenols: Structures of Adducts with 4,4'-Isopropylidenediphenol (1/1), 4,4'-Oxodiphenol (1/1) and 4,4'-Thiodiphenol (1/1 and 2/1)","Acta Crystallographica Section B","1997","53","3","513","520","10.1107/S0108768196014036","","","0.7107","MolybdenumKα","","0.0981","0.0582","","0.134","0.1197","","","","0.951","1.181","1.181","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101834","9.5785","0.0011","11.4525","0.0013","15.759","0.002","90","","90","","90","","1728.7","0.4","294","1","294","1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","1,4-Diazabicyclo[2.2.2]octane- 4,4'-Thiodiphenol (1/1)","","- C18 H22 N2 O2 S -","- C18 H22 N2 O2 S -","- C72 H88 N8 O8 S4 -","4","1","AB0360","Ferguson, George","Crystal Engineering Using Bisphenols. Chains, Ladders and Sheets Formed by the Adducts of 1,4-Diazabicyclo[2.2.2]octane with Bisphenols: Structures of Adducts with 4,4'-Isopropylidenediphenol (1/1), 4,4'-Oxodiphenol (1/1) and 4,4'-Thiodiphenol (1/1 and 2/1)","Acta Crystallographica Section B","1997","53","3","513","520","10.1107/S0108768196014036","","","0.7107","MolybdenumKα","","0.1407","0.0724","","0.1762","0.1531","","","","0.973","1.262","1.262","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101835","8.3198","0.0009","11.4006","0.0013","15.056","0.002","90","","104.955","0.008","90","","1379.7","0.3","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1,4-Diazabicyclo[2.2.2]octane- 4,4'-Thiodiphenol (2/1)","","- C30 H32 N2 O4 S2 -","- C30 H32 N2 O4 S2 -","- C60 H64 N4 O8 S4 -","2","0.5","AB0360","Ferguson, George","Crystal Engineering Using Bisphenols. Chains, Ladders and Sheets Formed by the Adducts of 1,4-Diazabicyclo[2.2.2]octane with Bisphenols: Structures of Adducts with 4,4'-Isopropylidenediphenol (1/1), 4,4'-Oxodiphenol (1/1) and 4,4'-Thiodiphenol (1/1 and 2/1)","Acta Crystallographica Section B","1997","53","3","513","520","10.1107/S0108768196014036","","","0.7107","MolybdenumKα","","0.1433","0.0638","","0.1526","0.1294","","","","0.939","1.173","1.173","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101836","15.029","0.002","9.7954","0.0008","5.9817","0.0011","90","","90","","90","","880.6","0.2","294","1","294","1","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C18 H22 N4 O2 S -","- C18 H22 N4 O2 S -","- C36 H44 N8 O4 S2 -","2","0.5","AB0361","Ferguson, George","Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)","Acta Crystallographica Section B","1997","53","3","521","533","10.1107/S0108768196014048","","","0.7107","MolybdenumKα","","0.054","0.0323","","0.0863","0.0819","","","","1.1","1.234","1.234","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101837","14.779","0.002","10.2558","0.0015","5.9817","0.0008","90","","90","","90","","906.6","0.2","294","1","294","1","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C18 H22 N4 O4 S -","- C18 H22 N4 O4 S -","- C36 H44 N8 O8 S2 -","2","0.5","AB0361","Ferguson, George","Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)","Acta Crystallographica Section B","1997","53","3","521","533","10.1107/S0108768196014048","","","0.7107","MolybdenumKα","","0.0682","0.0421","","0.0947","0.0885","","","","1.034","1.156","1.156","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101838","25.093","0.006","7.1742","0.0013","23.612","0.007","90","","110.42","0.02","90","","3983.6","1.8","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C21 H28 N4 O2 -","- C21 H28 N4 O2 -","- C168 H224 N32 O16 -","8","1","AB0361","Ferguson, George","Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)","Acta Crystallographica Section B","1997","53","3","521","533","10.1107/S0108768196014048","","","0.7107","MolybdenumKα","","0.1461","0.0401","","0.1027","0.085","","","","0.913","1.203","1.203","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101839","6.9928","0.001","14.0949","0.0015","30.999","0.004","90","","90","","90","","3055.3","0.7","294","1","294","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C32 H42 N8 O3 -","- C32 H42 N8 O3 -","- C128 H168 N32 O12 -","4","1","AB0361","Ferguson, George","Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)","Acta Crystallographica Section B","1997","53","3","521","533","10.1107/S0108768196014048","","","0.7107","MolybdenumKα","","0.149","0.0636","","0.1022","0.0841","","","","0.938","1.248","1.248","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101840","23.598","0.002","7.136","0.002","19.445","0.003","90","","96.822","0.011","90","","3251.3","1.1","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H24 N6 O3 -","- C15 H24 N6 O3 -","- C120 H192 N48 O24 -","8","1","AB0361","Ferguson, George","Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)","Acta Crystallographica Section B","1997","53","3","521","533","10.1107/S0108768196014048","","","0.7107","MolybdenumKα","","0.1774","0.0628","","0.1392","0.1138","","","","0.923","1.198","1.198","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101841","7.9781","0.001","18.558","0.003","11.1995","0.0013","90","","101.668","0.009","90","","1623.9","0.4","294","1","294","1","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C20 H18 O3 -","- C20 H18 O3 -","- C80 H72 O12 -","4","1","AB0362","Ferguson, George","Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3)","Acta Crystallographica Section B","1997","53","3","534","543","10.1107/S010876819601405X","","","0.7107","MolybdenumKα","","0.0951","0.0447","","0.0917","0.08","","","","0.968","1.136","1.136","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101842","10.421","0.002","10.734","0.002","10.9756","0.0013","76.645","0.012","74.513","0.011","89.305","0.013","1149.5","0.3","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","","","- C26 H32 N2 O4 -","- C26 H32 N2 O4 -","- C52 H64 N4 O8 -","2","1","AB0362","Ferguson, George","Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3)","Acta Crystallographica Section B","1997","53","3","534","543","10.1107/S010876819601405X","","","0.7107","MolybdenumKα","","0.1592","0.0629","","0.1618","0.1378","","","","0.932","1.24","1.24","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101843","12.5049","0.0011","12.7046","0.001","14.6226","0.0009","113.738","0.006","100.839","0.006","102.438","0.007","1976.1","0.3","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","","","- C92 H102 N6 O12 -","- C92 H102 N6 O12 -","- C92 H102 N6 O12 -","1","0.5","AB0362","Ferguson, George","Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3)","Acta Crystallographica Section B","1997","53","3","534","543","10.1107/S010876819601405X","","","0.7107","MolybdenumKα","","0.2061","0.0542","","0.1311","0.1038","","","","0.866","1.235","1.235","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101844","21.9114","0.0004","7.6003","0.0005","5.5247","0.0005","90","","90","","90","","920.05","0.1","293","2","293","2","","","","","","","","2","P b n m","-P 2c 2ab","62","","","","- Mn8 Sn5 -","- Mn8 Sn5 -","- Mn32 Sn20 -","4","0.5","AB0366","Ponten, Margareta Elding; Stenberg, Lars; Lidin, Sven; Madariaga, Gotzon; Perez-Mato, Juan-Manuel","Structure of Mn~8~Sn~5~","Acta Crystallographica Section B","1997","53","3","364","372","10.1107/S0108768197000682","","","0.70926","MoKα","","0.046","0.046","","0.121","0.121","","","","1.63","1.63","1.63","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101845","5.148","0.003","5.148","0.003","13.863","0.003","90","0.01","90","0.01","120","0.013","318.2","0.3","293","","293","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","lithium_niobate","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","AS0700","Hsu, R.; Maslen, E. N.; du Boulay, D.; Ishizawa, N.","Synchrotron X-ray Studies of LiNbO~3~ and LiTaO~3~","Acta Crystallographica Section B","1997","53","3","420","428","10.1107/S010876819600777X","","","0.7","xray_wiggler","","0.015","0.015","","0.015","0.015","","","","3.276","3.276","3.276","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2101846","5.154","0.003","5.154","0.003","13.783","0.003","90","0.01","90","0.01","120","0.013","317.1","0.3","293","","293","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","lithium_tantalate","","- Li O3 Ta -","- Li O3 Ta -","- Li6 O18 Ta6 -","6","0.333333","AS0700","Hsu, R.; Maslen, E. N.; du Boulay, D.; Ishizawa, N.","Synchrotron X-ray Studies of LiNbO~3~ and LiTaO~3~","Acta Crystallographica Section B","1997","53","3","420","428","10.1107/S010876819600777X","","","0.7","xray_wiggler","","0.016","0.016","","0.022","0.022","","","","1.372","1.372","1.372","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101847","11.892","0.002","8.131","0.001","13.038","0.002","90","","115.79","0.01","90","","1135.1","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Biguanidinium bis-dinitramide","","","- C2 H9 N11 O8 -","- C2 H9 N11 O8 -","- C8 H36 N44 O32 -","4","0.5","BK0035","Pinkerton, A. Alan","Energetic Materials: The Preparation and Structural Characterization of Three Biguanidinium Dinitramides","Acta Crystallographica Section B","1997","53","3","504","512","10.1107/S0108768196013183","","","1.54178","CuKα","","0.0542","0.0533","","0.1379","0.136","","","","1.128","1.137","1.137","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101848","4.3686","0.0004","9.404","0.002","10.742","0.001","83.54","0.01","80.386","0.009","79.93","0.01","426.82","0.11","294","1","294","","","","","","","","","4","P -1","-P 1","2","","","","- C2 H8 N8 O4 -","- C2 H8 N8 O4 -","- C4 H16 N16 O8 -","2","1","BK0035","Pinkerton, A. Alan","Energetic Materials: The Preparation and Structural Characterization of Three Biguanidinium Dinitramides","Acta Crystallographica Section B","1997","53","3","504","512","10.1107/S0108768196013183","","","0.71073","MoKα","","0.068","0.041","","","0.038","","","","","2.231","2.231","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101849","6.4201","0.0006","13.408","0.001","14.584","0.002","90","0.009","90","0.01","90","0.008","1255.4","0.2","294","1","294","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C2 H11 N11 O9 -","- C2 H11 N11 O9 -","- C8 H44 N44 O36 -","4","1","BK0035","Pinkerton, A. Alan","Energetic Materials: The Preparation and Structural Characterization of Three Biguanidinium Dinitramides","Acta Crystallographica Section B","1997","53","3","504","512","10.1107/S0108768196013183","","","0.71073","MoKα","","0.087","0.04","","","0.032","","","","","2.565","2.565","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101850","54.06","0.01","11.468","0.001","7.4387","0.0008","90","","90","","90","","4611.7","1.1","294","","","","","","","","","","","4","C 1 1 21/d","","","","","","- C12 H10 Pb S2 -","","","16","","BR0034","Rae, A. D.; Craig, D. C.; Dance, I. G.; Scudder, M. L.; Dean, P. A. W.; Kmetic, M. A.; Payne, N. C.; Vittal, J. J.","The Pseudo-Symmetric Structure of Pb(SPh)~2~","Acta Crystallographica Section B","1997","53","3","457","465","10.1107/S0108768196015819","","","0.71073","MoKα","","","0.057","","","0.078","","","","","2.56","2.56","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101851","4.40656","0.00005","4.40656","0.00005","2.86186","0.00003","90","","90","","90","","55.5709","0.0011","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","","","","","- Ge O2 -","- Ge O2 -","- Ge2 O4 -","2","0.125","BR0044","Bolzan, A. A.; Fong, C.; Kennedy, B. J.; Howard, C. J.","Structural Studies of Rutile-Type Metal Dioxides","Acta Crystallographica Section B","1997","53","3","373","380","10.1107/S0108768197001468","","neutron","1.372","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101853","4.73735","0.00009","4.73735","0.00009","3.1864","0.00007","90","","90","","90","","71.511","0.002","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","","","","","- O2 Sn -","- O2 Sn -","- O4 Sn2 -","2","0.125","BR0044","Bolzan, A. A.; Fong, C.; Kennedy, B. J.; Howard, C. J.","Structural Studies of Rutile-Type Metal Dioxides","Acta Crystallographica Section B","1997","53","3","373","380","10.1107/S0108768197001468","","neutron","1.377","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101854","4.5051","0.0003","4.5051","0.0003","3.1586","0.0002","90","","90","","90","","64.107","0.007","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","","","","","- Ir O2 -","- Ir O2 -","- Ir2 O4 -","2","0.125","BR0044","Bolzan, A. A.; Fong, C.; Kennedy, B. J.; Howard, C. J.","Structural Studies of Rutile-Type Metal Dioxides","Acta Crystallographica Section B","1997","53","3","373","380","10.1107/S0108768197001468","","neutron","1.372","neutron","","","","","","","","","","","","","","","","","has coordinates","287549","2023-11-11","17:11:55",""
"2101855","7.454","0.001","7.454","0.001","12.885","0.002","90","","90","","90","","716","","293","2","293","2","","","","","","","","4","P 43 21 2","P 41n 2abw","","magnesium hydroxide sulfate","magnesium hydroxide sulfate","","- H2 Mg3 O10 S2 -","- H2 Mg3 O10 S2 -","- H8 Mg12 O40 S8 -","4","0.5","BR0053","Fleet, Michael E.; Knipe, Stephen W.","Structure of Magnesium Hydroxide Sulfate [2MgSO~4~.Mg(OH)~2~], and Solid Solution in Magnesium Hydroxide Sulfate Hydrate and Caminite","Acta Crystallographica, Section B","1997","53","3","358","363","10.1107/S0108768197000104","","","0.70926","MoKα","","0.1352","0.0245","","0.0227","0.0227","","","","1.16","1.1604","1.1604","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101856","10.338","0.002","8.687","0.002","10.756","0.002","90","","95.05","0.01","90","","962.2","0.3","290","","290","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","nitropentaammine Co(III) chloride","","- Cl2 Co H15 N6 O2 -","- Cl2 Co H15 N6 O2 -","- Cl8 Co4 H60 N24 O8 -","4","0.5","HR0034","Boldyreva, E.; Kivikoski, J.; Howard, J. A. K.","Distortion of Crystal Structures of Some Co^III^ Ammine Complexes. II. Distortion of Crystal Structures of [Co(NH~3~)~5~NO~2~]<i>X</i>~2~ (<i>X</i> = Cl, Br) on Cooling","Acta Crystallographica Section B","1997","53","3","405","414","10.1107/S0108768196014863","","","0.71073","MoKα","","0.0208","0.0175","","0.0479","0.0464","","","","0.984","0.994","0.994","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101857","10.215","0.003","8.697","0.004","10.748","0.003","90","","95.41","0.02","90","","950.6","0.6","150","","150","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","nitropentaammine Co(III) chloride","","- Cl2 Co H15 N6 O2 -","- Cl2 Co H15 N6 O2 -","- Cl8 Co4 H60 N24 O8 -","4","0.5","HR0034","Boldyreva, E.; Kivikoski, J.; Howard, J. A. K.","Distortion of Crystal Structures of Some Co^III^ Ammine Complexes. II. Distortion of Crystal Structures of [Co(NH~3~)~5~NO~2~]<i>X</i>~2~ (<i>X</i> = Cl, Br) on Cooling","Acta Crystallographica Section B","1997","53","3","405","414","10.1107/S0108768196014863","","","0.71073","MoKα","","0.0174","0.0152","","0.0379","0.0372","","","","1.106","1.124","1.124","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101858","10.68","0.003","8.838","0.004","10.99","0.003","90","","94.7","0.02","90","","1033.9","0.6","290","","290","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","nitropentaammine Co(III) bromide","","- Br2 Co H15 N6 O2 -","- Br2 Co H15 N6 O2 -","- Br8 Co4 H60 N24 O8 -","4","0.5","HR0034","Boldyreva, E.; Kivikoski, J.; Howard, J. A. K.","Distortion of Crystal Structures of Some Co^III^ Ammine Complexes. II. Distortion of Crystal Structures of [Co(NH~3~)~5~NO~2~]<i>X</i>~2~ (<i>X</i> = Cl, Br) on Cooling","Acta Crystallographica Section B","1997","53","3","405","414","10.1107/S0108768196014863","","","0.71073","MoKα","","0.0395","0.0214","","0.0522","0.049","","","","1.036","1.104","1.104","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101859","10.575","0.002","8.815","0.005","10.97","0.002","90","","94.97","0.02","90","","1018.8","0.6","150","","150","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","nitropentaammine Co(III) bromide","","- Br2 Co H15 N6 O2 -","- Br2 Co H15 N6 O2 -","- Br8 Co4 H60 N24 O8 -","4","0.5","HR0034","Boldyreva, E.; Kivikoski, J.; Howard, J. A. K.","Distortion of Crystal Structures of Some Co^III^ Ammine Complexes. II. Distortion of Crystal Structures of [Co(NH~3~)~5~NO~2~]<i>X</i>~2~ (<i>X</i> = Cl, Br) on Cooling","Acta Crystallographica Section B","1997","53","3","405","414","10.1107/S0108768196014863","","","0.71073","MoKα","","0.0294","0.0188","","0.0485","0.0465","","","","1.1","1.156","1.156","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101860","5.7444","0.0003","17.314","0.0008","4.6903","0.0004","90","","106.77","0.01","90","","446.65","0.05","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","D-galactonic acid hydrazide","","- C6 H14 N2 O6 -","- C6 H14 N2 O6 -","- C12 H28 N4 O12 -","2","1","KA0031","André, C.; Luger, P.; Fuhrhop, J.-H.; Hahn, F.","Hydrogen-Bonding Schemes of Galactonic Acid Hydrazide and its Hemihydrate","Acta Crystallographica Section B","1997","53","3","490","497","10.1107/S0108768196012906","","","1.5418","CuKα","","0.0225","0.0214","","0.0596","0.0558","","","","1.118","1.092","1.092","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101861","4.78","0.001","13.603","0.002","14.822","0.003","90","","98.83","0.01","90","","952.3","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-galactonic acid hydrazide hemihydrate","","- C12 H30 N4 O13 -","- C12 H30 N4 O13 -","- C24 H60 N8 O26 -","2","1","KA0031","André, C.; Luger, P.; Fuhrhop, J.-H.; Hahn, F.","Hydrogen-Bonding Schemes of Galactonic Acid Hydrazide and its Hemihydrate","Acta Crystallographica Section B","1997","53","3","490","497","10.1107/S0108768196012906","","","0.71069","MoKα","","0.0736","0.0441","","0.0981","0.0802","","","","1.123","1.075","1.075","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101862","7.409","0.001","17.549","0.003","6.332","0.001","90","","90","","90","","823.3","0.2","","","","","","","","","","","","4","P n a b","-P 2bc 2n","60","","","","- C5 H8 N4 O5 -","- C5 H8 N4 O5 -","- C20 H32 N16 O20 -","4","0.5","NA0077","Artioli, G.; Masciocchi, N.; Galli, E.","The Elusive Crystal Structure of Uric Acid Dihydrate: Implication for Epitaxial Growth During Biomineralization","Acta Crystallographica Section B","1997","53","3","498","503","10.1107/S0108768196013067","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101863","10.214","0.003","18.208","0.007","9.985","0.002","96.44","0.03","107.92","0.02","81.79","0.03","1744.2","0.9","298","","","","","","","","","","","5","P -1","-P 1","2","","","","- C38 H30 Cl2 Co N8 -","- C38 H30 Cl2 Co N8 -","- C76 H60 Cl4 Co2 N16 -","2","1","OA0004","Kawamura, Y.; Yamauchi, J.; Azuma, N.","Molecular and Crystal Structure of the Complex Composed of 2,3,5-Triphenyltetrazolium Cation and Dichloro-(1,3,5-triphenylformazanato)cobaltate(II) Anion","Acta Crystallographica Section B","1997","53","3","451","456","10.1107/S0108768196015960","","","0.71069","MoKα","","","0.041","","","0.04","","","","","1.4","1.4","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101864","10.3293","0.0006","10.3293","0.0006","10.3293","0.0006","90","","90","","90","","1102.08","0.11","295","","","","","","","","","","","3","I -4 3 m","I -4 2 3","217","","","","- Cu12 S13 Sb4 -","- Cu12 S13 Sb4 -","- Cu24 S26 Sb8 -","2","0.0416667","SE0205","Pfitzner, A.; Evain, M.; Petricek, V.","Cu~12~Sb~4~S~13~: A Temperature-Dependent Structure Investigation","Acta Crystallographica Section B","1997","53","3","337","345","10.1107/S0108768196014024","","","0.56087","AgK-L~2,3~","","","0.0165","","","0.02","","","","","1.11","1.11","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101865","10.3678","0.0007","10.3678","0.0007","10.3678","0.0007","90","","90","","90","","1114.45","0.13","573","","","","","","","","","","","3","I -4 3 m","I -4 2 3","217","","","","- Cu12 S13 Sb4 -","- Cu12 S13 Sb4 -","- Cu24 S26 Sb8 -","2","0.0416667","SE0205","Pfitzner, A.; Evain, M.; Petricek, V.","Cu~12~Sb~4~S~13~: A Temperature-Dependent Structure Investigation","Acta Crystallographica Section B","1997","53","3","337","345","10.1107/S0108768196014024","","","0.56087","AgK-L~2,3~","","","0.0248","","","0.0292","","","","","1.47","1.47","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101866","5.59","0.0006","5.59","0.0006","22.656","0.003","90","","90","","120","","613.11","0.12","30","","298","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","","","- Al11 Li0.75 Na0.47 O17.11 -","- Al17 Li5 Na6 O22 -","- Al34 Li10 Na12 O44 -","2","0.0833333","AB0365","Edström, Kristina; Gustafsson Torbjörn; Thomas, John, O.","Li^+^/Na^+^ β-Alumina: A Combined Single-Crystal Neutron and X-ray Diffraction Study","Acta Crystallographica Section B","1997","53","4","631","638","10.1107/S0108768197006629","","","0.71073","MoKα","","0","0.0363","","0","0.0801","","","","","2.25","2.25","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101867","5.5929","0.0006","5.5929","0.0006","22.652","0.003","90","","90","","120","","613.64","0.12","298","","298","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","","","- Al11 Li0.75 Na0.47 O17.11 -","- Al17 Li7 Na6 O22 -","- Al34 Li14 Na12 O44 -","2","0.0833333","AB0365","Edström, Kristina; Gustafsson Torbjörn; Thomas, John, O.","Li^+^/Na^+^ β-Alumina: A Combined Single-Crystal Neutron and X-ray Diffraction Study","Acta Crystallographica Section B","1997","53","4","631","638","10.1107/S0108768197006629","","","0.71073","MoKα","","0","0.0333","","0","0.079","","","","","2.06","2.06","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101868","2.878","0.007","2.878","0.007","14.9119","0.0004","90","","90","","120","","107","0.4","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","","","","","- Li2 Mo O3 -","- Li1.99995 Mo1.00005 O3 -","- Li3.9999 Mo2.0001 O6 -","2","0.0555556","AB0367","Hibble, S. J.; Fawcett, I. D.; Hannon, A. C.","Structure of Two Disordered Molybdates, Li~2~Mo^IV^O~3~ and Li~4~Mo~3~^IV^O~8~, from Total Neutron Scattering","Acta Crystallographica Section B","1997","53","4","604","612","10.1107/S0108768197003844","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101869","2.8688","0.0005","2.8688","0.0005","15.3843","0.0004","90","","90","","120","","109.65","0.03","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","","","","","- Li4 Mo3 O8 -","- Li3 Mo2.25 O6 -","- Li3 Mo2.25 O6 -","","","AB0367","Hibble, S. J.; Fawcett, I. D.; Hannon, A. C.","Structure of Two Disordered Molybdates, Li~2~Mo^IV^O~3~ and Li~4~Mo~3~^IV^O~8~, from Total Neutron Scattering","Acta Crystallographica Section B","1997","53","4","604","612","10.1107/S0108768197003844","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101870","5.738","","5.738","","30.768","","90","","90","","120","","877.306","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","","","","","- Li4 Mo3 O8 -","- Li3.3333 Mo3 O8 -","- Li19.9998 Mo18 O48 -","6","0.166667","AB0367","Hibble, S. J.; Fawcett, I. D.; Hannon, A. C.","Structure of Two Disordered Molybdates, Li~2~Mo^IV^O~3~ and Li~4~Mo~3~^IV^O~8~, from Total Neutron Scattering","Acta Crystallographica Section B","1997","53","4","604","612","10.1107/S0108768197003844","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101871","5.755","","5.755","","29.824","","90","","90","","120","","855.435","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","","","","","- Li2 Mo O3 -","- Li1.99995 Mo1.00001 O3 -","- Li31.9992 Mo16.0002 O48 -","16","0.444444","AB0367","Hibble, S. J.; Fawcett, I. D.; Hannon, A. C.","Structure of Two Disordered Molybdates, Li~2~Mo^IV^O~3~ and Li~4~Mo~3~^IV^O~8~, from Total Neutron Scattering","Acta Crystallographica Section B","1997","53","4","604","612","10.1107/S0108768197003844","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101872","21.4","0.002","6.2777","0.0006","17.853","0.002","90","","109.304","0.008","90","","2263.6","0.4","122","1","122","1","","","","","","","","4","C 1 2 1","C 2y","5","","cinchonidinium (S)-mandelate","","- C27 H30 N2 O4 -","- C27 H30 N2 O4 -","- C108 H120 N8 O16 -","4","1","AB0369","Gjerløv, A.; Larsen, S.","A Study of Diastereomeric Mandelate Salts of Cinchonidine and the Relation to Their Quasidiastereomeric Analogues","Acta Crystallographica Section B","1997","53","4","708","718","10.1107/S0108768197003480","","","1.54184","CuKα","","0.0261","0.0259","","0.0723","0.0721","","","","0.944","0.946","0.946","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101873","6.41","0.003","32.808","0.011","11.222","0.002","90","","100.67","0.02","90","","2319.2","1.4","122","1","122","1","","","","","","","","4","P 1 21 1","P 2yb","4","","cinchonidinium (R)-mandelate","","- C27 H30 N2 O4 -","- C27 H30 N2 O4 -","- C108 H120 N8 O16 -","4","2","AB0369","Gjerløv, A.; Larsen, S.","A Study of Diastereomeric Mandelate Salts of Cinchonidine and the Relation to Their Quasidiastereomeric Analogues","Acta Crystallographica Section B","1997","53","4","708","718","10.1107/S0108768197003480","","","1.54184","CuKα","","0.0389","0.038","","0.1007","0.0991","","","","1.029","1.027","1.027","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101874","7.715","0.002","11.136","0.002","11.707","0.002","90","","105.63","0.03","90","","968.6","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3,3,5,5-tetramethylglutarimide","3,3,5,5-tetramethylazacyclohexane-2,6-dione","","- C9 H15 N O2 -","- C9 H15 N O2 -","- C36 H60 N4 O8 -","4","1","AB0372","Maurin, Jan K.; Czarnocki, Zbigniew; Paluchowska, Beata; Winnicka-Maurin, Małgorzata","Conformation-Related Reaction Efficiency of Glutarimides with Phenyllithium. Structures of 3,3,5,5-Tetramethylglutarimide and 2-Hydroxy-2-phenyl-3,3,5,5-tetramethyl-6-piperidone. X-ray and Theoretical Study","Acta Crystallographica Section B","1997","53","4","719","725","10.1107/S0108768197004874","","","1.54178","CuKα","","0.09","0.0549","","0.2158","0.1855","","","","1.115","1.272","1.272","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101875","6.1685","0.0006","11.1475","0.001","11.526","0.002","117.1","0.01","103.39","0.01","91.288","0.007","678.84","0.17","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","2-hydroxy-2-phenyl-3,3,5,5-tetramethyl-6-piperidone","","- C15 H21 N O2 -","- C15 H21 N O2 -","- C30 H42 N2 O4 -","2","1","AB0372","Maurin, Jan K.; Czarnocki, Zbigniew; Paluchowska, Beata; Winnicka-Maurin, Małgorzata","Conformation-Related Reaction Efficiency of Glutarimides with Phenyllithium. Structures of 3,3,5,5-Tetramethylglutarimide and 2-Hydroxy-2-phenyl-3,3,5,5-tetramethyl-6-piperidone. X-ray and Theoretical Study","Acta Crystallographica Section B","1997","53","4","719","725","10.1107/S0108768197004874","","","1.54178","CuKα","","0.0547","0.041","","0.125","0.1154","","","","1.005","1.057","1.057","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101876","8.09","0.0008","3.8472","0.0004","14.883","0.002","90","","91.73","0.01","90","","463.01","0.09","294","1","294","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Pentachlorotolune","","- C7 H3 Cl5 -","- C7 Cl5 -","- C14 Cl10 -","2","0.5","CR0519","Brock, C. P.; Fu, Y.","Pentachlorotoluene: Rotational and Compositional Disorder","Acta Crystallographica Section B","1997","53","4","613","619","10.1107/S0108768197004102","","","0.71073","MoKα","","0.1512","0.052","","0.1611","0.1454","","","","1.175","1.404","1.404","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101877","8.102","0.002","3.857","0.001","14.913","0.003","90","","91.78","0.03","90","","465.8","0.19","294","1","294","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Pentachlorotoluene","","- C7 H3 Cl5 -","- C7 Cl5 -","- C14 Cl10 -","2","0.5","CR0519","Brock, C. P.; Fu, Y.","Pentachlorotoluene: Rotational and Compositional Disorder","Acta Crystallographica Section B","1997","53","4","613","619","10.1107/S0108768197004102","","","0.71073","MoKα","","0.0757","0.0387","","0.1268","0.1158","","","","1.127","1.208","1.208","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101878","7.7959","0.0004","7.7959","0.0004","5.3033","0.0003","90","","90","","120","","279.13","0.03","293","2","293","2","","","","","","","","4","P 63 m c","P 6c -2c","186","","Zinc perchlorate hexahydrate","","- Cl2 H12 O14 Zn -","- Cl2 H12 O14 Zn -","- Cl2 H12 O14 Zn -","1","0.0833333","LI0238","Soma Ghosh; Monika Mukherjee; Alpana Seal; Siddhartha Ray","X-ray Study of <i>M</i>^II^(ClO~4~)~2~.6H~2~O (<i>M</i>^II^ = Zn, Ni): Twinning, Disorder and Phase Transitions","Acta Crystallographica Section B","1997","53","4","639","644","10.1107/S010876819700195X","","","0.71073","MoKα","","0.0383","0.038","","0.1071","0.1065","","","","1.211","1.212","1.212","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101879","6.8576","0.0003","6.8831","0.0005","19.988","0.002","90","","90","","90","","943.5","0.1","","","218","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C10 H14 O -","- C10 H14 O -","- C40 H56 O4 -","4","1","NA0078","Sañé, J.; Ruis, J.; Calvet, T.; Cuevas-Diarte, M. A.","Chiral Molecular Alloys: Patterson-Search Structure Determination of <small>L</small>-Carvone and <small>DL</small>-Carvone from X-ray Powder Diffraction Data at 218 K","Acta Crystallographica Section B","1997","53","4","702","707","10.1107/S0108768197002905","","","1.54051","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","208463","2020-10-21","18:00:00",""
"2101880","6.9744","0.0003","6.8094","0.0006","20.038","0.007","90","","90","","90","","951.6","0.3","","","","","","","","","","","","3","P c m n","-P 2n 2ac","62","","","","- C10 H14 O -","- C10 O -","- C40 O4 -","4","0.5","NA0078","Sañé, J.; Ruis, J.; Calvet, T.; Cuevas-Diarte, M. A.","Chiral Molecular Alloys: Patterson-Search Structure Determination of <small>L</small>-Carvone and <small>DL</small>-Carvone from X-ray Powder Diffraction Data at 218 K","Acta Crystallographica Section B","1997","53","4","702","707","10.1107/S0108768197002905","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","206176","2020-10-21","18:00:00",""
"2101881","10.014","0.005","10.383","0.007","18.845","0.007","90","","92.99","0.04","90","","1956.7","1.8","300","","299","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tetrakis(μ-benzoylformato-O,O')-bis(pyridine) dicopper(II)","","- C42 H30 Cu2 N2 O12 -","- C42 H30 Cu2 N2 O12 -","- C84 H60 Cu4 N4 O24 -","2","0.5","OA0006","Harada, A.; Tsuchimoto, M.; Ohba, S.; Iwasawa, K.; Tokii, T.","Structures and Magnetic Properties of Dimeric Copper(II) Benzoylformates","Acta Crystallographica Section B","1997","53","4","654","661","10.1107/S0108768197006435","","","0.71073","MoKα","","","0.0621","","","0.0581","","","","","1.48","1.48","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101882","9.641","0.002","19.695","0.002","10.976","0.002","90","","96.89","0.02","90","","2069.1","0.6","300","","299","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","tetrakis(μ-benzoylformato-O,O')-bis(2-picoline)dicopper(II)","","- C44 H34 Cu2 N2 O12 -","- C44 H34 Cu2 N2 O12 -","- C88 H68 Cu4 N4 O24 -","2","0.5","OA0006","Harada, A.; Tsuchimoto, M.; Ohba, S.; Iwasawa, K.; Tokii, T.","Structures and Magnetic Properties of Dimeric Copper(II) Benzoylformates","Acta Crystallographica Section B","1997","53","4","654","661","10.1107/S0108768197006435","","","0.71073","MoKα","","","0.0525","","","0.0461","","","","","1.3","1.3","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101883","21.267","0.004","10.568","0.003","21.45","0.003","90","","104.83","0.01","90","","4660.3","1.7","298","","299","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tetrakis(μ-benzoylformato-O,O')-bis(3-picoline)dicopper(II) monobenzene solvate","","- C50 H40 Cu2 N2 O12 -","- C50 H40 Cu2 N2 O12 -","- C200 H160 Cu8 N8 O48 -","4","1","OA0006","Harada, A.; Tsuchimoto, M.; Ohba, S.; Iwasawa, K.; Tokii, T.","Structures and Magnetic Properties of Dimeric Copper(II) Benzoylformates","Acta Crystallographica Section B","1997","53","4","654","661","10.1107/S0108768197006435","","","0.71073","MoKα","","","0.0491","","","0.0446","","","","","1.45","1.45","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101884","19.083","0.005","12.156","0.004","21.692","0.003","90","","124.26","0.02","90","","4159","2","298","","299","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tetralis(μ-benzoylformato-O,O')-bis(4-picoline)dicopper(II)","","- C44 H34 Cu2 N2 O12 -","- C44 H34 Cu2 N2 O12 -","- C176 H136 Cu8 N8 O48 -","4","0.5","OA0006","Harada, A.; Tsuchimoto, M.; Ohba, S.; Iwasawa, K.; Tokii, T.","Structures and Magnetic Properties of Dimeric Copper(II) Benzoylformates","Acta Crystallographica Section B","1997","53","4","654","661","10.1107/S0108768197006435","","","0.71073","MoKα","","","0.0695","","","0.0528","","","","","1.6","1.6","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101885","14.332","0.001","10.855","0.001","17.719","0.001","90","","91","0.01","90","","2756.2","0.4","300","","299","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(2,3-dimethylpyridinium) tetrakis(μ-benzoylformato-O,O')-bis(chloride) dicopper(II) dibenzene solvate","","- C58 H52 Cl2 Cu2 N2 O12 -","- C58 H52 Cl2 Cu2 N2 O12 -","- C116 H104 Cl4 Cu4 N4 O24 -","2","0.5","OA0006","Harada, A.; Tsuchimoto, M.; Ohba, S.; Iwasawa, K.; Tokii, T.","Structures and Magnetic Properties of Dimeric Copper(II) Benzoylformates","Acta Crystallographica Section B","1997","53","4","654","661","10.1107/S0108768197006435","","","0.71073","MoKα","","","0.0595","","","0.0476","","","","","1.31","1.31","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101886","12.707","0.004","13.139","0.003","9.488","0.003","93.92","0.03","97.81","0.03","72.45","0.02","1495.7","0.8","298","","299","","","","","","","","","5","P -1","-P 1","2","","Tetrakis(benzoylformato-O,O')-bis(caffeine)dicopper(II) dibenzene solvate","","- C60 H52 Cu2 N8 O16 -","- C60 H52 Cu2 N8 O16 -","- C60 H52 Cu2 N8 O16 -","1","0.5","OA0006","Harada, A.; Tsuchimoto, M.; Ohba, S.; Iwasawa, K.; Tokii, T.","Structures and Magnetic Properties of Dimeric Copper(II) Benzoylformates","Acta Crystallographica Section B","1997","53","4","654","661","10.1107/S0108768197006435","","","0.71073","MoKα","","","0.079","","","0.067","","","","","1.32","1.32","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101887","12.184","0.0011","5.7888","0.0014","15.2282","0.0012","90","","112.44","0.007","90","","992.7","0.3","296","","296","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","(E)-azobenzene","","- C12 H10 N2 -","- C12 H10 N2 -","- C48 H40 N8 -","4","1","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","1.54184","Cu_Kα","","0.108","0.0953","","0.2095","0.1917","","","","1.185","1.214","1.214","","","","","has coordinates,has disorder","277834","2022-09-14","16:39:44",""
"2101888","12.184","0.0011","5.7888","0.0014","15.2282","0.0012","90","","112.44","0.007","90","","992.7","0.3","296","","296","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","(E)-azobenzene","","- C12 H10 N2 -","- C12 H10 N2 -","- C48 H40 N8 -","4","1","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","1.54184","Cu_Kα","","0.1105","0.0974","","0.2183","0.2007","","","","1.192","1.23","1.23","","","","","has coordinates,has disorder","277834","2022-09-14","16:39:44",""
"2101889","12.034","0.002","5.695","0.002","14.979","0.002","90","","112.436","0.011","90","","948.9","0.4","82","","82","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","(E)-azobenzene","","- C12 H10 N2 -","- C12 H10 N2 -","- C48 H40 N8 -","4","1","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","0.71073","Mo_Kα","","0.0985","0.0545","","0.16","0.137","","","","1.05","1.086","1.086","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101890","13.625","0.0013","6.3728","0.0012","13.8825","0.0013","90","","97.11","0.008","90","","1196.1","0.3","296","","296","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(E)-2,2'-dimethylazobenzene","","- C14 H14 N2 -","- C14 H14 N2 -","- C56 H56 N8 -","4","0.5","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","1.54184","Cu_Kα","","0.0715","0.062","","0.1467","0.1386","","","","1.127","1.183","1.183","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101891","13.4663","0.0013","6.294","0.0014","13.6133","0.0012","90","","98.116","0.007","90","","1142.3","0.3","90","","90","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(E)-2,2'-dimethylazobenzene","","- C14 H14 N2 -","- C14 H14 N2 -","- C56 H56 N8 -","4","0.5","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","1.54184","Cu_Kα","","0.0463","0.0386","","0.1428","0.105","","","","1.028","1.042","1.042","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101892","13.819","0.003","11.805","0.003","7.501","0.0012","90","","90","","90","","1223.6","0.4","296","","296","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C14 H14 N2 -","- C14 H14 N2 -","- C56 H56 N8 -","4","0.5","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","0.71073","Mo_Kα","","0.1578","0.0653","","0.2385","0.1908","","","","1.015","1.234","1.234","","","","","has coordinates,has disorder","277834","2022-09-14","16:39:44",""
"2101893","13.819","0.003","11.805","0.003","7.501","0.0012","90","","90","","90","","1223.6","0.4","296","","296","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","(E)-3,3'-dimethylazobenzene","","- C14 H14 N2 -","- C14 H14 N2 -","- C56 H56 N8 -","4","0.5","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","0.71073","Mo_Kα","","0.145","0.0516","","0.1614","0.1252","","","","0.997","1.2","1.2","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2101894","13.824","0.002","11.731","0.002","7.366","0.002","90","","90","","90","","1194.5","0.4","200","","200","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","(E)-3,3'-dimethylazobenzene","","- C14 H14 N2 -","- C14 H14 N2 -","- C56 H56 N8 -","4","0.5","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","1.54184","Cu_Kα","","0.0727","0.0645","","0.1572","0.1509","","","","1.22","1.28","1.28","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101895","11.652","0.002","13.82","0.002","7.241","0.002","90","","90","","90","","1166","0.4","90","","90","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(E)-3,3'-dimethylazobenzene","","- C14 H14 N2 -","- C14 H14 N2 -","- C56 H56 N8 -","4","1","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","0.71073","Mo_Kα","","0.1072","0.0464","","0.1377","0.1148","","","","1.021","1.083","1.083","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101896","11.9762","0.0012","4.8462","0.0005","9.7193","0.001","90","","89.654","0.009","90","","564.09","0.1","296","","296","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","(E)-4,4'-dimethylazobenzene","","- C14 H14 N2 -","- C14 H14 N2 -","- C28 H28 N4 -","2","0.5","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","0.71073","Mo_Kα","","0.11","0.0665","","0.1971","0.1678","","","","1.047","1.14","1.14","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101897","11.819","0.002","4.781","0.002","9.602","0.002","90","","89.87","0.02","90","","542.6","0.3","90","","90","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","(E)-4,4'-dimethylazobenzene","","- C14 H14 N2 -","- C14 H14 N2 -","- C28 H28 N4 -","2","0.5","OA0007","Harada, J.; Ogawa, K.; Tomoda, S.","Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction","Acta Crystallographica Section B","1997","53","4","662","672","10.1107/S0108768197002772","","","0.71073","Mo_Kα","","0.0791","0.057","","0.1637","0.1494","","","","1.112","1.169","1.169","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101898","7.913","0.001","7.837","0.002","11.798","0.003","90","","90","","90","","731.6","0.3","18","","","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C6 H6 Ag Cl O4 -","- C6 H6 Ag Cl O4 -","- C24 H24 Ag4 Cl4 O16 -","4","0.25","PT0004","McMullan, R. K.; Koetzle, T. F.; Fritchie, Jnr, C. J.","Low-Temperature Neutron Diffraction Study of the Silver Perchlorate‒Benzene π Complex","Acta Crystallographica Section B","1997","53","4","645","653","10.1107/S0108768197000712","","neutron","1.046","neutron","","","0.032","","","0.037","","","","","1.182","1.182","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101899","7.973","0.001","7.857","0.001","11.777","0.002","90","","90","","90","","737.76","0.18","78","","","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C6 H6 Ag Cl O4 -","- C6 H6 Ag Cl O4 -","- C24 H24 Ag4 Cl4 O16 -","4","0.25","PT0004","McMullan, R. K.; Koetzle, T. F.; Fritchie, Jnr, C. J.","Low-Temperature Neutron Diffraction Study of the Silver Perchlorate‒Benzene π Complex","Acta Crystallographica Section B","1997","53","4","645","653","10.1107/S0108768197000712","","neutron","1.046","neutron","","","0.032","","","0.035","","","","","1.084","1.084","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101900","8.1","0.001","7.902","0.001","11.739","0.002","90","","90","","90","","751.37","0.18","158","","","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C6 H6 Ag Cl O4 -","- C6 H6 Ag Cl O4 -","- C24 H24 Ag4 Cl4 O16 -","4","0.25","PT0004","McMullan, R. K.; Koetzle, T. F.; Fritchie, Jnr, C. J.","Low-Temperature Neutron Diffraction Study of the Silver Perchlorate‒Benzene π Complex","Acta Crystallographica Section B","1997","53","4","645","653","10.1107/S0108768197000712","","neutron","1.046","neutron","","","0.047","","","0.045","","","","","1.103","1.103","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101901","10.4455","0.0014","6.0307","0.0008","15.24","0.004","90","","90","0.02","90","","960","0.3","290","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- K3 Mo2 Na O8 -","- K3 Mo2 Na O8 -","- K12 Mo8 Na4 O32 -","4","0.5","SH0083","Fábry, J.; Petrícek, V.; Vanek, P.; Císarová, I.","Phase Transition in K~3~Na(MoO~4~)~2~ and Determination of the Twinned Structures of K~3~Na(MoO~4~)~2~ and K~2.5~Na~1.5~(MoO~4~)~2~ at Room Temperature","Acta Crystallographica Section B","1997","53","4","596","603","10.1107/S0108768197002164","","","0.71073","MoKα","","","0.0291","","","0.0362","","","","1.16","1.16","1.16","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101902","10.3849","0.0013","5.9957","0.0007","15.043","0.002","90","","90","0.02","90","","936.6","0.2","290","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- K2.5 Mo2 Na1.5 O8 -","- K2.5 Mo2 Na1.5 O8 -","- K10 Mo8 Na6 O32 -","4","0.5","SH0083","Fábry, J.; Petrícek, V.; Vanek, P.; Císarová, I.","Phase Transition in K~3~Na(MoO~4~)~2~ and Determination of the Twinned Structures of K~3~Na(MoO~4~)~2~ and K~2.5~Na~1.5~(MoO~4~)~2~ at Room Temperature","Acta Crystallographica Section B","1997","53","4","596","603","10.1107/S0108768197002164","","","0.71073","MoKα","","","0.0442","","","0.0611","","","","1.96","1.96","1.96","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101903","12.34","","12.41","","30.71","","90","","90","","90","","4702.91","","","","","","","","","","","","","3","I m m 2","I 2 -2","","","","","- Al12 Cr Fe2 -","- Al12.7576 Tm2.5 -","- Al255.152 Tm50 -","20","2.5","ZH0014","Sui, H. X.; Liao, X. Z.; Kuo, K. H.; Zou, X.; Hovmöller, S.","Structural Model of the Orthorhombic Non-Fibonacci Approximant in the Al~12~Fe~2~Cr Alloy","Acta Crystallographica Section B","1997","53","4","587","595","10.1107/S0108768197000220","","","","electron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101904","5.6938","0.0007","5.7913","0.0007","27.052","0.004","90","","90","","90","","892","0.2","122","0.5","122","0.5","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R)-(+)-3-hydroxy-3-(3'-chloro)phenylpropionic acid","","- C9 H9 Cl O3 -","- C9 H9 Cl O3 -","- C36 H36 Cl4 O12 -","4","1","AB0374","Sine Larsen; Katalin Marthi","Structural and Thermodynamic Relationships Between Optically Active and Racemic Compounds. The Crystal Structures of Optically Active Chloro- and Bromo-Substituted 3-Hydroxy-3-phenylpropionic Acids","Acta Crystallographica Section B","1997","53","5","803","811","10.1107/S0108768197007775","","","1.54184","CuKα","","0.0202","0.02","","0.0531","0.053","","","","1.066","1.07","1.07","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101905","5.802","0.0008","5.8638","0.0008","27.345","0.004","90","","90","","90","","930.3","0.2","122","0.5","122","0.5","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R)-(+)-3-hydroxy-3-(3'-bromo)phenylpropionic acid","","- C9 H9 Br O3 -","- C9 H9 Br O3 -","- C36 H36 Br4 O12 -","4","1","AB0374","Sine Larsen; Katalin Marthi","Structural and Thermodynamic Relationships Between Optically Active and Racemic Compounds. The Crystal Structures of Optically Active Chloro- and Bromo-Substituted 3-Hydroxy-3-phenylpropionic Acids","Acta Crystallographica Section B","1997","53","5","803","811","10.1107/S0108768197007775","","","1.54184","CuKα","","0.0342","0.0322","","0.0974","0.0854","","","","1.085","1.09","1.09","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101906","16.155","0.003","16.154","0.003","14.75","0.007","90","","90","","90","","3849","2","122","0.5","122","0.5","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- Cl5 Cr2 H33 N10 O2 -","- Cl5 Cr2 H32.5 N10 O2 -","- Cl40 Cr16 H260 N80 O16 -","8","2","AB0375","Harris, P.; Birkedal, H.; Larsen, S.; Güdel, H. U.","A New Study of the Acid Rhodo Complex Salt [(NH~3~)~5~CrOHCr(NH~3~)~5~]Cl~5~.H~2~O Shows That the Crystals are Orthorhombic","Acta Crystallographica Section B","1997","53","5","795","802","10.1107/S0108768197007829","","","0.71073","MoKα","","0.0299","0.0281","","0.0779","0.0756","","","","1.071","1.052","1.052","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101907","11.262","0.002","12.867","0.003","12.51","0.003","90","","112.11","0.03","90","","1679.5","0.7","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H24 N4 -","- C18 H24 N4 -","- C72 H96 N16 -","4","1","AN0521","Cole, J. C.; Cole, J. M.; Cross, G. H.; Farsari, M.; Howard, J. A. K.; Szablewski, M.","Structural Studies of a Series of Organic Non-Linear Optical Materials","Acta Crystallographica Section B","1997","53","5","812","821","10.1107/S010876819601525X","","","0.71073","MoKα","","0.0961","0.0374","","0.07","0.0607","","","","0.764","0.962","0.962","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101908","6.97","0.001","14.233","0.003","7.633","0.002","90","","107.91","0.03","90","","720.5","0.3","150","2","150","2","","","","","","","","3","P 1 n 1","P -2yac","7","","","","- C17 H16 N4 -","- C17 H16 N4 -","- C34 H32 N8 -","2","1","AN0521","Cole, J. C.; Cole, J. M.; Cross, G. H.; Farsari, M.; Howard, J. A. K.; Szablewski, M.","Structural Studies of a Series of Organic Non-Linear Optical Materials","Acta Crystallographica Section B","1997","53","5","812","821","10.1107/S010876819601525X","","","0.71073","MoKα","","0.0472","0.0352","","0.0991","0.0788","","","","1.037","1.034","1.034","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101909","6.837","0.001","25.08","0.005","7.386","0.001","90","","92.7","0.03","90","","1265.1","0.4","150","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N4 -","- C15 H12 N4 -","- C60 H48 N16 -","4","1","AN0521","Cole, J. C.; Cole, J. M.; Cross, G. H.; Farsari, M.; Howard, J. A. K.; Szablewski, M.","Structural Studies of a Series of Organic Non-Linear Optical Materials","Acta Crystallographica Section B","1997","53","5","812","821","10.1107/S010876819601525X","","","0.71073","MoKα","","0.3495","0.0586","","0.1943","0.1137","","","","0.92","1.205","1.205","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101910","7.615","0.004","7.962","0.004","14.74","0.004","91.45","0.04","96.93","0.04","118.03","0.04","779.7","0.7","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H15 N5 -","- C18 H15 N5 -","- C36 H30 N10 -","2","1","AN0521","Cole, J. C.; Cole, J. M.; Cross, G. H.; Farsari, M.; Howard, J. A. K.; Szablewski, M.","Structural Studies of a Series of Organic Non-Linear Optical Materials","Acta Crystallographica Section B","1997","53","5","812","821","10.1107/S010876819601525X","","","0.71073","MoKα","","0.0706","0.0381","","0.1158","0.1009","","","","1.031","1.063","1.063","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101911","7.931","0.001","23.158","0.005","6.856","0.002","90","","113.44","0.02","90","","1155.3","0.5","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C10 H44 N4 O14 P2 -","- C10 H44 N4 O14 P2 -","- C20 H88 N8 O28 P4 -","2","0.5","BK0042","Cohen, A. E.; Craven, B. M.; Klooster, W. T.","Structure and Thermal Vibrations of Spermine Phosphate Hexahydrate from Neutron Diffraction Data at 125K","Acta Crystallographica Section B","1997","53","5","787","794","10.1107/S0108768197005892","","neutron","1.16395","neutron","","","","","","","","","","","","","","","","","has coordinates","190615","2020-10-21","18:00:00",""
"2101912","10.1737","0.0001","13.9127","0.0001","8.7336","0.0001","90","","107.037","0.001","90","","1181.94","0.02","193","2","193","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H15 O4 P -","- C11 H15 O4 P -","- C44 H60 O16 P4 -","4","1","BK1251","Blazis, Vincent J.; Koeller, Kevin J.; Rath, Nigam P.; Spilling, Christopher D.","Application of Wallach's Rule in a Comparison of the X-ray Crystal Structures of the Racemate and the (<i>S</i>) Enantiomer of (1-Hydroxy-3-phenyl-2-propenyl) Dimethylphosphonate","Acta Crystallographica Section B","1997","53","5","838","842","10.1107/S0108768197005703","","","0.71073","MoKα","","0.043","0.033","","0.097","0.089","","","","1.04","1.06","1.06","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101913","7.36","","8.344","0.0001","20.4292","0.0003","90","","90","","90","","1254.59","0.02","193","2","193","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H15 O4 P -","- C11 H15 O4 P -","- C44 H60 O16 P4 -","4","1","BK1251","Blazis, Vincent J.; Koeller, Kevin J.; Rath, Nigam P.; Spilling, Christopher D.","Application of Wallach's Rule in a Comparison of the X-ray Crystal Structures of the Racemate and the (<i>S</i>) Enantiomer of (1-Hydroxy-3-phenyl-2-propenyl) Dimethylphosphonate","Acta Crystallographica Section B","1997","53","5","838","842","10.1107/S0108768197005703","","","0.71073","MoKα","","0.046","0.04","","0.107","0.103","","","","1.04","1.05","1.05","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101914","15.796","0.001","15.796","0.001","14.198","0.001","90","","90","","90","","3542.6","0.4","296","1","296","1","","","","","","","","4","I -4","I -4","82","","tetraphenylphosphonium tetraphenylborate","","- C48 H40 B P -","- C48 H40 B P -","- C192 H160 B4 P4 -","4","0.5","CR0521","Lloyd, M. A.; Brock, C. P.","[<i>M</i>Ph~4~][BPh~4~], <i>M</i> = P, As and Sb","Acta Crystallographica Section B","1997","53","5","773","779","10.1107/S0108768197005077","","","0.71073","MoKα","","0.0874","0.05","","0.172","0.1567","","","","1.21","1.214","1.214","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101915","15.936","0.004","15.936","0.004","14.062","0.002","90","","90","","90","","3571.1","1.4","296","1","296","1","","","","","","","","4","I -4","I -4","82","","tetraphenylarsonium tetraphenylborate","","- C48 H40 As B -","- C48 H40 As B -","- C192 H160 As4 B4 -","4","0.5","CR0521","Lloyd, M. A.; Brock, C. P.","[<i>M</i>Ph~4~][BPh~4~], <i>M</i> = P, As and Sb","Acta Crystallographica Section B","1997","53","5","773","779","10.1107/S0108768197005077","","","0.71073","MoKα","","0.0634","0.039","","0.112","0.1034","","","","1.12","1.16","1.16","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101916","16.272","0.003","16.272","0.003","13.703","0.003","90","","90","","90","","3628.3","1.2","295","1","295","1","","","","","","","","4","I -4","I -4","82","","tetraphenylstibonium tetraphenylborate","","- C48 H40 B Sb -","- C48 H40 B Sb -","- C192 H160 B4 Sb4 -","4","0.5","CR0521","Lloyd, M. A.; Brock, C. P.","[<i>M</i>Ph~4~][BPh~4~], <i>M</i> = P, As and Sb","Acta Crystallographica Section B","1997","53","5","773","779","10.1107/S0108768197005077","","","0.71073","MoKα","","0.0361","0.028","","0.082","0.0774","","","","1.17","1.195","1.195","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101917","8.271","0.003","8.271","0.003","11.083","0.003","90","","90","","120","","656.6","0.4","293","2","293","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","1,10-dibromodecane/urea inclusion","","- C1.7 H5.54 Br0.14 N2 O -","- C3 H4 N2 O -","- C18 H24 N12 O6 -","6","0.5","HA0155","Yeo, L.; Harris, K. D. M.","Definitive Structural Characterization of the Conventional Low-Temperature Host Structure in Urea Inclusion Compounds","Acta Crystallographica Section B","1997","53","5","822","830","10.1107/S0108768197005417","","","0.71069","MoKα","","0.1153","0.1133","","0.2915","0.2903","","","","1.23","1.24","1.24","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101918","8.2201","0.0013","8.2201","0.0013","11.0342","0.0012","90","","90","","120","","645.69","0.16","293","2","293","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","1,12-dibromododecane/urea inclusion","","- C2.08 H6.16 Br0.18 N2 O -","- C3 H4 N2 O -","- C18 H24 N12 O6 -","6","0.5","HA0155","Yeo, L.; Harris, K. D. M.","Definitive Structural Characterization of the Conventional Low-Temperature Host Structure in Urea Inclusion Compounds","Acta Crystallographica Section B","1997","53","5","822","830","10.1107/S0108768197005417","","","0.71069","MoKα","","0.1121","0.1099","","0.3018","0.2987","","","","1.22","1.219","1.219","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101919","11.007","0.002","13.945","0.004","8.08","0.002","90","","90","","90","","1240.2","0.5","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","1,10-dibromodecane/urea inclusion","","- C1.7 H5.54 Br0.14 N2 O -","- C3.33333 H4 N2 O -","- C40 H48 N24 O12 -","12","3","HA0155","Yeo, L.; Harris, K. D. M.","Definitive Structural Characterization of the Conventional Low-Temperature Host Structure in Urea Inclusion Compounds","Acta Crystallographica Section B","1997","53","5","822","830","10.1107/S0108768197005417","","","0.71069","MoKα","","0.1534","0.1354","","0.3313","0.3162","","","","1.111","1.148","1.148","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101920","10.93","0.002","14.133","0.003","8.186","0.002","90","","90","","90","","1264.5","0.5","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C2.08 H6.16 Br0.18 N2 O -","- C3.33333 H4 N2 O -","- C40 H48 N24 O12 -","12","3","HA0155","Yeo, L.; Harris, K. D. M.","Definitive Structural Characterization of the Conventional Low-Temperature Host Structure in Urea Inclusion Compounds","Acta Crystallographica Section B","1997","53","5","822","830","10.1107/S0108768197005417","","","0.71069","MoKα","","0.1337","0.1234","","0.3448","0.3348","","","","1.036","1.068","1.068","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101921","11.8097","0.0009","8.2776","0.0007","12.003","0.001","90","","94.951","0.004","90","","1168.99","0.17","20","","293","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","5-ethynyl-5H-dibenzo[a,d]cyclohepten-5-ol","","- C17 H12 O -","- C17 H12 O -","- C68 H48 O4 -","4","1","KA0035","Steiner, T.; Mason, S. A.; Tamm, M.","Neutron Diffraction Study of Aromatic Hydrogen Bonds: 5-Ethynyl-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ol at 20K","Acta Crystallographica Section B","1997","53","5","843","848","10.1107/S0108768197006174","","neutron","1.3135","thermalneutron","","0.0703","0.0483","","0.1207","0.1038","","","","1.065","1.113","1.113","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101922","10.607","0.003","11.308","0.005","17.699","0.002","77.53","0.02","73.17","0.01","69.85","0.03","1891.6","1.1","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C47 H34 N4 O Ru S -","- C47 H33 N4 O Ru S -","- C94 H66 N8 O2 Ru2 S2 -","2","1","MU0320","Bartczak, T. J.; Rachlewicz, K.; Latos-Grażynski, L.","Crystal and Molecular Structure of Thiocarbonyl-ethoxo(tetraphenylporphyrinato)ruthenium(II), [Ru(TPP)(CS)(HOC~2~H~5~)]. A Case of Centrosymmetric‒Noncentrosymmetric Ambiguity","Acta Crystallographica Section B","1997","53","5","767","772","10.1107/S0108768197003789","","","0.71073","MoKα","","0.184","0.0938","","0.1283","0.0984","","","","","2.28","2.28","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101923","5.689","0.001","7.6094","0.0009","5.335","0.0008","90","","90","","90","","230.95","0.06","293","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- O3 Ti Y -","- O3 Ti Y -","- O12 Ti4 Y4 -","4","0.5","OA0005","Hester, J. R.; Tomimoto, K.; Noma, H.; Okamura, F. P.; Akimitsu, J.","Electron Density in YTiO~3~","Acta Crystallographica Section B","1997","53","5","739","744","10.1107/S010876819700551X","","","0.2106","WKα","","","0.0017","","","0.0013","","","","","2.27","2.27","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101924","5.6901","0.0004","7.613","0.0007","5.3381","0.0006","90","","90","","90","","231.24","0.04","293","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- O3 Ti Y -","- O3 Ti Y -","- O12 Ti4 Y4 -","4","0.5","OA0005","Hester, J. R.; Tomimoto, K.; Noma, H.; Okamura, F. P.; Akimitsu, J.","Electron Density in YTiO~3~","Acta Crystallographica Section B","1997","53","5","739","744","10.1107/S010876819700551X","","","0.2106","WKα","","","0.0024","","","0.0017","","","","","1.64","1.64","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101925","5.69","0.004","7.583","0.006","5.318","0.005","90","","90","","90","","229.5","0.3","127","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- O3 Ti Y -","- O3 Ti Y -","- O12 Ti4 Y4 -","4","0.5","OA0005","Hester, J. R.; Tomimoto, K.; Noma, H.; Okamura, F. P.; Akimitsu, J.","Electron Density in YTiO~3~","Acta Crystallographica Section B","1997","53","5","739","744","10.1107/S010876819700551X","","","0.2106","WKα","","","0.0021","","","0.0015","","","","","1.8","1.8","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101926","8.375","0.002","8.375","0.002","8.375","0.002","90","","90","","90","","587.4","0.2","","","","","","","","","","","","2","F d -3 m {origin @ -3 m}","-F 4vw 2vw 3","","","","","- Fe3 O4 -","- Fe3 O4 -","- Fe24 O32 -","8","","OH0053","Sasaki, S.","Radial Distribution of Electron Density in Magnetite, Fe~3~O~4~","Acta Crystallographica Section B","1997","53","5","762","766","10.1107/S0108768197007842","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2101927","16.57244","0.00011","4.82608","0.00003","5.48949","0.00003","90","","91.1727","0.0005","90","","438.957","0.005","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","antimony tantalum titanium oxide","","- O6 Sb Ta Ti -","- O6 Sb Ta Ti -","- O24 Sb4 Ta4 Ti4 -","4","0.5","AB0373","Ling, Christopher; Thompson, John G.; Schmid, Siegbert; Cookson, David; Withers, Ray L.","Structure Refinements of the Layered Intergrowth Phases Sb^III^Sb^V <i>x^</i><i>A</i>~1{-~<i>x</i>}TiO~6~ (<i>x</i>≃0, <i>A</i> = Ta, Nb) Using Synchrotron X-ray Powder Diffraction Data","Acta Crystallographica Section B","1997","53","6","861","869","10.1107/S0108768197007787","","","1.2618","synchrotron","","","","","","","","","","12.14","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101928","16.6009","0.0002","4.82702","0.00006","5.4933","0.00006","90","","91.1159","0.0009","90","","440.11","0.009","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","antimony niobium titanium oxide","","- Nb O6 Sb Ti -","- Nb O6 Sb Ti -","- Nb4 O24 Sb4 Ti4 -","4","0.5","AB0373","Ling, Christopher; Thompson, John G.; Schmid, Siegbert; Cookson, David; Withers, Ray L.","Structure Refinements of the Layered Intergrowth Phases Sb^III^Sb^V <i>x^</i><i>A</i>~1{-~<i>x</i>}TiO~6~ (<i>x</i>≃0, <i>A</i> = Ta, Nb) Using Synchrotron X-ray Powder Diffraction Data","Acta Crystallographica Section B","1997","53","6","861","869","10.1107/S0108768197007787","","","1.2618","synchrotron","","","","","","","","","","19.51","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101929","11.31","0.001","23.183","0.004","9.462","0.001","90","","90","","90","","2480.9","0.5","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C21 H21 N5 O11 -","- C21 H21 N5 O11 -","- C84 H84 N20 O44 -","4","1","BM0007","Zaderenko, Paula; Gil, Ma. Soledad; López, Pilar; Ballesteros, Paloma; Fonseca, Isabel; Albert, Armando","Diethyl 2-Benzimidazol-1-ylsuccinate‒Picric Acid (1/1) ‒ An Inclusion Molecular Complex","Acta Crystallographica Section B","1997","53","6","961","967","10.1107/S0108768197008562","","","1.5418","CuKα","","0.1029","0.0785","","0.216","0.1889","","","","1.135","1.177","1.177","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101930","4.49307","0.00007","4.49307","0.00007","3.10639","0.00007","90","","90","","90","","62.711","0.002","298","","298","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","ruthenium dioxide","","- O2 Ru -","- O2 Ru -","- O4 Ru2 -","2","0.125","BR0060","Haines, J.; Léger, J. M.; Schulte, O.; Hull, S.","Neutron Diffraction Study of the Ambient-Pressure, Rutile-Type and the High-Pressure, CaCl~2~-Type Phases of Ruthenium Dioxide","Acta Crystallographica Section B","1997","53","6","880","884","10.1107/S0108768197008094","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101931","4.4865","0.0005","4.4347","0.0005","3.0934","0.0003","90","","90","","90","","61.547","0.011","298","","298","","","","","","","","","2","P n n m","-P 2 2n","58","","ruthenium dioxide","","- O2 Ru -","- O2 Ru -","- O4 Ru2 -","2","0.25","BR0060","Haines, J.; Léger, J. M.; Schulte, O.; Hull, S.","Neutron Diffraction Study of the Ambient-Pressure, Rutile-Type and the High-Pressure, CaCl~2~-Type Phases of Ruthenium Dioxide","Acta Crystallographica Section B","1997","53","6","880","884","10.1107/S0108768197008094","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101932","10.443","0.005","7.572","0.004","5.824","0.004","90","","120.95","0.08","90","","395","0.5","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","","","","","- C10 H10 Fe -","- C10 H10 Fe -","- C20 H20 Fe2 -","2","0.5","CR0517","Brock, C. P.; Fu, Y.","Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene","Acta Crystallographica Section B","1997","53","6","928","938","10.1107/S0108768197005132","","neutron","1.0399","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101933","10.53","0.008","7.604","0.005","5.921","0.004","90","","121.05","0.08","90","","406.2","0.7","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","","","","","- C10 H10 Fe -","- C10 H10 Fe -","- C20 H20 Fe2 -","2","0.5","CR0517","Brock, C. P.; Fu, Y.","Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene","Acta Crystallographica Section B","1997","53","6","928","938","10.1107/S0108768197005132","","neutron","1.0399","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101934","10.443","0.005","7.572","0.004","5.824","0.004","90","","120.95","0.08","90","","395","0.5","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","","","","","- C10 H10 Fe -","- C20 H20 Fe -","- C40 H40 Fe2 -","2","0.5","CR0517","Brock, C. P.; Fu, Y.","Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene","Acta Crystallographica Section B","1997","53","6","928","938","10.1107/S0108768197005132","","neutron","1.0399","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101935","10.53","0.008","7.604","0.005","5.921","0.004","90","","121.05","0.08","90","","406.2","0.7","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","","","","","- C10 H10 Fe -","- C20 H20 Fe -","- C40 H40 Fe2 -","2","0.5","CR0517","Brock, C. P.; Fu, Y.","Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene","Acta Crystallographica Section B","1997","53","6","928","938","10.1107/S0108768197005132","","neutron","1.0399","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101936","10.443","0.005","7.572","0.004","5.824","0.004","90","","120.95","0.08","90","","395","0.5","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","","","","","- C10 H10 Fe -","- C30 H30 Fe -","- C60 H60 Fe2 -","2","0.5","CR0517","Brock, C. P.; Fu, Y.","Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene","Acta Crystallographica Section B","1997","53","6","928","938","10.1107/S0108768197005132","","neutron","1.0399","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101937","10.53","0.008","7.604","0.005","5.921","0.004","90","","121.05","0.08","90","","406.2","0.7","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","","","","","- C10 H10 Fe -","- C30 H30 Fe -","- C60 H60 Fe2 -","2","0.5","CR0517","Brock, C. P.; Fu, Y.","Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene","Acta Crystallographica Section B","1997","53","6","928","938","10.1107/S0108768197005132","","neutron","1.0399","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101938","10.8834","0.0012","11.2355","0.001","14.743","0.002","90","","104.295","0.008","90","","1747","0.3","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","1-(1-naphthyl)-4-methylpiperazine maleate","","- C19 H22 N2 O4 -","- C19 H22 N2 O4 -","- C76 H88 N8 O16 -","4","1","HA0157","Verdonk, M. L.; Voogd, J. W.; Kanters, J. A.; Kroon, J.; den Besten, R.; Brandsma, L.; Leysen, D.; Kelder, J.","Structure and Serotonin 5-HT~2C~ Receptor Activity of <i>ortho</i>- and <i>meta</i>-Substituted Phenylpiperazines","Acta Crystallographica Section B","1997","53","6","976","983","10.1107/S0108768197009142","","","0.71073","MoKα","","0.1988","0.0568","","0.1301","0.1029","","","","0.83","1.158","1.158","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101939","6.5086","0.0011","9.0954","0.0007","26.686","0.005","90","","93.325","0.014","90","","1577.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-(3-methoxyphenyl)piperazine maleate","","- C15 H20 N2 O5 -","- C15 H20 N2 O5 -","- C60 H80 N8 O20 -","4","1","HA0157","Verdonk, M. L.; Voogd, J. W.; Kanters, J. A.; Kroon, J.; den Besten, R.; Brandsma, L.; Leysen, D.; Kelder, J.","Structure and Serotonin 5-HT~2C~ Receptor Activity of <i>ortho</i>- and <i>meta</i>-Substituted Phenylpiperazines","Acta Crystallographica Section B","1997","53","6","976","983","10.1107/S0108768197009142","","","0.71073","MoKα","","0.2664","0.0759","","0.1947","0.1558","","","","0.858","1.278","1.278","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101940","9.4085","0.0006","9.87","0.0006","10.9433","0.0007","77.563","0.005","81.341","0.005","81.08","0.005","973.11","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1-(2-methoxyphenyl)piperazine picrate","","- C17 H19 N5 O8 -","- C17 H19 N5 O8 -","- C34 H38 N10 O16 -","2","1","HA0157","Verdonk, M. L.; Voogd, J. W.; Kanters, J. A.; Kroon, J.; den Besten, R.; Brandsma, L.; Leysen, D.; Kelder, J.","Structure and Serotonin 5-HT~2C~ Receptor Activity of <i>ortho</i>- and <i>meta</i>-Substituted Phenylpiperazines","Acta Crystallographica Section B","1997","53","6","976","983","10.1107/S0108768197009142","","","0.71073","MoKα","","0.0992","0.062","","0.1903","0.1718","","","","1.089","1.233","1.233","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101941","15.91","0.002","6.0477","0.0011","18.66","0.002","90","","108.028","0.01","90","","1707.3","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-[(3-trifluoromethyl)phenyl-4-methylpiperazine maleate","","- C16 H19 F3 N2 O4 -","- C16 H19 F3 N2 O4 -","- C64 H76 F12 N8 O16 -","4","1","HA0157","Verdonk, M. L.; Voogd, J. W.; Kanters, J. A.; Kroon, J.; den Besten, R.; Brandsma, L.; Leysen, D.; Kelder, J.","Structure and Serotonin 5-HT~2C~ Receptor Activity of <i>ortho</i>- and <i>meta</i>-Substituted Phenylpiperazines","Acta Crystallographica Section B","1997","53","6","976","983","10.1107/S0108768197009142","","","0.71073","MoKα","","0.092","0.0534","","0.1468","0.1353","","","","1.047","1.186","1.186","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101942","6.716","0.006","9.048","0.009","6.074","0.004","89.19","0.04","118.17","0.05","108.85","0.04","303.7","0.5","293","2","293","2","","","","","","","","2","P -1","-P 1","2","Molybdenum Pentachloride","β-Molybdenum Pentachloride","","- Cl5 Mo -","- Cl5 Mo -","- Cl10 Mo2 -","2","1","JZ0002","Beck, J.; Wolf, F.","Three New Polymorphic Forms of Molybdenum Pentachloride","Acta Crystallographica Section B","1997","53","6","895","903","10.1107/S0108768197008331","","","0.71073","MoKα","","0.041","0.022","","0.0462","0.0438","","","","0.965","1.049","1.049","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101943","11.7","0.009","17.874","0.01","6.085","0.003","90","","90","","90","","1272.5","1.4","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","Molybdenum Pentachloride","γ-Molybdenum Pentachloride","","- Cl5 Mo -","- Cl5 Mo -","- Cl40 Mo8 -","8","1","JZ0002","Beck, J.; Wolf, F.","Three New Polymorphic Forms of Molybdenum Pentachloride","Acta Crystallographica Section B","1997","53","6","895","903","10.1107/S0108768197008331","","","0.71073","MoKα","","0.0466","0.04","","0.1259","0.1211","","","","1.147","1.203","1.203","","","","","has coordinates,has Fobs","278244","2022-09-28","13:56:22",""
"2101944","9.4682","0.0007","11.7496","0.0009","12.1619","0.0011","90","","108.879","0.005","90","","1280.2","0.18","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Molybdenum Pentachloride","δ-Molybdenum Pentachloride","","- Cl10 Mo2 -","- Cl10 Mo2 -","- Cl40 Mo8 -","4","1","JZ0002","Beck, J.; Wolf, F.","Three New Polymorphic Forms of Molybdenum Pentachloride","Acta Crystallographica Section B","1997","53","6","895","903","10.1107/S0108768197008331","","","0.71073","MoKα","","0.0629","0.0359","","0.1188","0.0987","","","","1.038","1.047","1.047","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101945","13.238","0.001","12.995","0.001","9.309","0.004","90","","100.938","0.013","90","","1572.3","0.7","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(2',4'-dichlorobenzyloxy)-2-azaspiro[4.4]nonane-1,3-dione","","- C15 H15 Cl2 N O3 -","- C15 H15 Cl2 N O3 -","- C60 H60 Cl8 N4 O12 -","4","1","KA0034","Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R.","Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants","Acta Crystallographica Section B","1997","53","6","945","952","10.1107/S0108768197008033","","","0.71069","MoKα","","0.159","0.0413","","0.0947","0.0828","","","","0.605","1.044","1.044","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101946","25.005","0.005","12.7399","0.0011","9.3636","0.001","90","","92.436","0.009","90","","2980.2","0.7","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N-(2'-bromobezyloxy)-2-azaspiro[4.4]nonane-1,3-dione","","- C15 H16 Br N O3 -","- C15 H16 Br N O3 -","- C120 H128 Br8 N8 O24 -","8","1","KA0034","Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R.","Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants","Acta Crystallographica Section B","1997","53","6","945","952","10.1107/S0108768197008033","","","0.71069","MoKα","","0.1322","0.0599","","0.1945","0.1328","","","","0.56","0.755","0.755","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101947","30.032","0.003","12.0381","0.0013","9.099","0.003","90","","92.362","0.015","90","","3286.8","1.2","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N-(4'(trifluoromethyl)-bezyloxy)-2-azaspiro[4.4]nonane-1,3-dione","","- C16 H16 F3 N O3 -","- C16 H16 F3 N O3 -","- C128 H128 F24 N8 O24 -","8","1","KA0034","Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R.","Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants","Acta Crystallographica Section B","1997","53","6","945","952","10.1107/S0108768197008033","","","0.71069","MoKα","","0.2553","0.0883","","0.2703","0.1825","","","","0.663","1.103","1.103","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101948","9.055","0.005","12.253","0.01","26.855","0.007","90","","95.16","0.03","90","","2968","3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(4'-chlorobenzyloxy)-2-azaspiro[4.4]nonane-1,3-dione","","- C15 H16 Cl N O3 -","- C15 H16 Cl N O3 -","- C120 H128 Cl8 N8 O24 -","8","2","KA0034","Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R.","Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants","Acta Crystallographica Section B","1997","53","6","945","952","10.1107/S0108768197008033","","","0.71069","MoKα","","0.1982","0.0483","","0.2218","0.1145","","","","0.472","0.595","0.595","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101949","9.101","0.002","12.274","0.002","27.27","0.002","90","","96.544","0.012","90","","3026.4","0.9","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(4'-bromobenzyloxy)-2-azaspiro[4.4]nonane-1,3-dione","","- C15 H16 Br N O3 -","- C15 H16 Br N O3 -","- C120 H128 Br8 N8 O24 -","8","2","KA0034","Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R.","Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants","Acta Crystallographica Section B","1997","53","6","945","952","10.1107/S0108768197008033","","","0.71069","MoKα","","0.3109","0.0589","","0.2241","0.1341","","","","0.514","0.803","0.803","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101950","16.152","0.001","16.152","0.001","5.353","0.001","90","","90","","120","","1209.4","0.2","","","","","","","","","","","","3","P 3","P 3","","","","","- C16 H22 N6 -","- C17.3333 H23.3333 N6 -","- C52 H70 N18 -","3","1","NA0079","Ochando, L. E.; Rius, J.; Louër, D.; Claramunt, R. M.; Lopez, C.; Elguero, J.; Amigó, J. M.","Phase Transitions in Tris(3,5-dimethylpyrazol-1-yl)methane. The Structure of the High-Temperature Phase from X-ray Powder Diffraction","Acta Crystallographica Section B","1997","53","6","939","944","10.1107/S0108768197007830","","","1.5406","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101951","7.72","0.002","21.235","0.005","8.248","0.002","90","","91.12","0.02","90","","1351.9","0.6","93","2","93","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Tetrakis(trichlorophosphazeno)phosphonium hexachlorophosphate","","- Cl18 N4 P6 -","- Cl18 N4 P6 -","- Cl36 N8 P12 -","2","0.5","SE0209","Belaj, F.","Structure and Motion of Tetrakis(trichlorophosphazeno)phosphonium Hexachlorophosphate, [P(NPCl~3~)~4~]^+^PCl~6~^{-^}, at 93 K","Acta Crystallographica Section B","1997","53","6","923","927","10.1107/S0108768197005429","","","0.71069","MoKα","","0.0797","0.0497","","0.1274","0.1091","","","","1.007","1.058","1.058","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101952","9.958","0.002","11.546","0.002","15.726","0.002","90","","96.9","0.01","90","","1795","0.5","90","2","90","2","","","","","","","","4","P 1 21 1","P 2yb","4","Chloro-bis(trichlorophosphazeno)methyl hexachlorophosphate","[N-(chloroformimidoyl)phosphorimidic trichloridato]trichlorophosphorus hexachlorophosphate","","- C Cl13 N2 P3 -","- C Cl13 N2 P3 -","- C4 Cl52 N8 P12 -","4","2","SE0217","Belaj, F.","Structures of the Phosphazenes [ClC(NPCl~3~)~2~]^+^PCl~6~^{-^} and [CH~3~C(NPCl~3~)~2~]^+^SbCl~6~^{-^} at 90 K","Acta Crystallographica Section B","1997","53","6","953","960","10.1107/S0108768197008343","","","0.71069","MoKα","","0.0433","0.0313","","0.0854","0.0748","","","","1.063","1.052","1.052","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101953","12.133","0.001","12.229","0.001","13.975","0.002","90.09","0.01","91.17","0.01","108.86","0.01","1961.7","0.4","90","2","90","2","","","","","","","","6","P -1","-P 1","2","Methyl-bis(trichlorophosphazeno)methyl hexachloroantimonate","[N-(acetimidoyl) phosphorimidic trichloridato]trichlorophosphorus hexachloroantimonate","","- C2 H3 Cl12 N2 P2 Sb -","- C2 H3 Cl12 N2 P2 Sb -","- C8 H12 Cl48 N8 P8 Sb4 -","4","2","SE0217","Belaj, F.","Structures of the Phosphazenes [ClC(NPCl~3~)~2~]^+^PCl~6~^{-^} and [CH~3~C(NPCl~3~)~2~]^+^SbCl~6~^{-^} at 90 K","Acta Crystallographica Section B","1997","53","6","953","960","10.1107/S0108768197008343","","","0.71069","MoKα","","0.0481","0.0357","","0.0932","0.0861","","","","1.033","1.075","1.075","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101954","8.444","0.002","7.378","0.002","5.1416","0.0006","90","","90","","90","","320.32","0.12","293","2","","","","","","","","","","3","P n a 21","P 2c -2n","","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","SH0093","Le Hénaff, C.; Hansen, N. K.; Protas, J.; Marnier, G.","Electron Density Distribution in LiB~3~O~5~ at 293 K","Acta Crystallographica Section B","1997","53","6","870","879","10.1107/S0108768197007817","","","0.56087","AgKα","","","0.0147","","","0.0193","","","","","1.106","1.106","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101955","9.572","0.003","10.039","0.003","10.548","0.003","90","","90","","90","","1013.6","0.5","110","5","110","5","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Glycyl-L-Threonine Dihydrate","Glycyl-L-Threonine Dihydrate","","- C6 H16 N2 O6 -","- C6 H16 N2 O6 -","- C24 H64 N8 O24 -","4","1","AN0564","Benabicha, Farid; Pichon-Pesme, Virginie; Jelsch, Christian; Lecomte, Claude; Khmou, Ahmed","Experimental charge density and electrostatic potential of glycyl-<small>L</small>-threonine dihydrate","Acta Crystallographica Section B","2000","56","1","155","165","10.1107/S0108768199014251","","","0.71068","MoKα","","","0.0247","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101956","13.3213","0.0004","14.0499","0.0004","16.0491","0.0006","90","","110.549","0.002","90","","2812.67","0.16","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra- azacyclotetradecane‒terephthalic acid‒water (1/1/4).","","- C24 H50 N4 O8 -","- C24 H50 N4 O8 -","- C96 H200 N16 O32 -","4","1","BM0023","Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher","Two different three-dimensional hydrogen-bonded framework structures in two hydrated adducts <i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane‒terephthalic acid‒water (1/1/4) and (1/1/6)","Acta Crystallographica Section B","2000","56","1","85","93","10.1107/S0108768199011544","","","0.71073","MoKα","","0.084","0.0412","","","","0.0988","","","","","","0.914","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101957","8.1772","0.0003","12.3974","0.0004","16.8804","0.0005","90","","116.231","0.002","90","","1535.04","0.09","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra- azacyclotetradecane‒terephthalic acid‒water (1/1/6)","","- C24 H54 N4 O10 -","- C24 H54 N4 O10 -","- C48 H108 N8 O20 -","2","0.5","BM0023","Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher","Two different three-dimensional hydrogen-bonded framework structures in two hydrated adducts <i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane‒terephthalic acid‒water (1/1/4) and (1/1/6)","Acta Crystallographica Section B","2000","56","1","85","93","10.1107/S0108768199011544","","","0.71073","MoKα","","0.0534","0.038","","","","0.1077","","","","","","0.978","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101958","8.542","0.001","13.408","0.001","8.638","0.001","90","","99.7","0.01","90","","975.18","0.18","297","","297","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-methyl-idole-3-acetic acid","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.039","","","0.043","","","","","0.39","0.39","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101959","8.68","0.001","7.624","0.001","15.044","0.001","90","","101.87","0.006","90","","974.27","0.18","103","","103","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-methyl-indole-3-acetic acid","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.035","","","0.041","","","","","0.41","0.41","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101960","6.216","0.001","38.627","0.001","8.031","0.001","90","","90","","90","","1928.3","0.4","297","","297","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","6-Methyl-indole-3-acetic acid","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C88 H88 N8 O16 -","8","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.049","","","0.041","","","","","0.99","0.99","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101961","19.353","0.001","5.074","0.001","10.275","0.001","90","","109","0.006","90","","954","0.2","297","","297","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7-Methyl-indole-3-acetic acid","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.041","","","0.036","","","","","0.47","0.47","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101962","9.288","0.001","7.44","0.001","14.776","0.001","90","","103.53","0.006","90","","992.72","0.19","297","","297","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-ethyl-indole-3-acetic acid","","- C12 H13 N O2 -","- C12 H13 N O2 -","- C48 H52 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.042","","","0.046","","","","","0.62","0.62","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101963","22.455","0.001","5.286","0.001","9.313","0.001","90","","110.89","0.01","90","","1032.8","0.2","103","","103","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-ethyl-indole-3-acetic acid","","- C12 H13 N O2 -","- C12 H13 N O2 -","- C48 H52 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.066","","","","0.052","","","","","","0.91","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101964","17.81","0.0005","5.175","0.0004","9.534","0.0004","90","","106.7","0.006","90","","841.66","0.08","103","","103","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","indole-3-acetic acid","","- C10 H9 N O2 -","- C10 H9 N O2 -","- C40 H36 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.0382","","","","0.0396","","","","","","0.86","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101965","8.39","0.002","9.894","0.002","18.908","0.003","105.06","0.02","94.91","0.01","93.82","0.02","1503.6","0.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C46 H104 N14 O12 -","- C46 H104 N14 O12 -","- C46 H104 N14 O12 -","1","0.5","HR0043","Feng Xue; Thomas C. W. Mak","Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water","Acta Crystallographica Section B","2000","56","1","142","154","10.1107/S0108768199011283","","","0.71073","MoKα","","0.1041","0.0503","","","","0.1642","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101966","9.432","0.001","12.601","0.001","14.804","0.001","79.98","0.01","79.2","0.01","84.18","0.01","1697.7","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H58 N4 O10 -","- C25 H58 N4 O10 -","- C50 H116 N8 O20 -","2","1","HR0043","Feng Xue; Thomas C. W. Mak","Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water","Acta Crystallographica Section B","2000","56","1","142","154","10.1107/S0108768199011283","","","0.71073","MoKα","","0.0824","0.069","","","","0.1925","","","","","","1.112","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101967","13.25","0.001","14.034","0.001","15.26","0.001","72.46","0.01","78.32","0.01","66.95","0.01","2478.1","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C35 H86 N7 O15.5 -","- C35 H86 N7 O15.5 -","- C70 H172 N14 O31 -","2","1","HR0043","Feng Xue; Thomas C. W. Mak","Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water","Acta Crystallographica Section B","2000","56","1","142","154","10.1107/S0108768199011283","","","0.71073","MoKα","","0.0853","0.0723","","","","0.2151","","","","","","1.083","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2101968","16.467","0.003","33.109","0.008","8.344","0.001","90","","90","","90","","4549.2","1.5","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C35 H78 N6 O13 -","- C35 H78 N6 O13 -","- C140 H312 N24 O52 -","4","1","HR0043","Feng Xue; Thomas C. W. Mak","Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water","Acta Crystallographica Section B","2000","56","1","142","154","10.1107/S0108768199011283","","","0.71073","MoKα","","0.1692","0.0577","","","","0.1732","","","","","","0.953","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101969","6.793","0.003","13.85","0.01","11.42","0.005","90","","102.71","0.04","90","","1048.1","1","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-n-Propyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C7 H16 Br N O2 -","- C7 H16 Br N O2 -","- C28 H64 Br4 N4 O8 -","4","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.0482","0.0375","","0.1064","","0.0997","","","0.876","","","0.903","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101970","6.771","0.003","7.599","0.002","12.273","0.005","94.17","0.03","92.04","0.03","98.83","0.03","621.6","0.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","N-n-Pentyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C9 H20 Br N O2 -","- C9 H19 Br N O2 -","- C18 H38 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.1529","0.0953","","0.2576","","0.2239","","","1.531","","","1.772","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101971","6.739","0.006","7.525","0.002","13.67","0.02","85.61","0.06","86.18","0.09","79.81","0.04","679.3","1.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","N-n-Hexyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C10 H22 Br N O2 -","- C10 Br N O2 -","- C20 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","1.54178","CuKα","","0.387","0.3871","","0.7018","","0.7018","","","7.801","","","7.807","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101972","6.872","0.002","7.519","0.001","14.107","0.001","85.59","0.01","87.2","0.02","81.44","0.02","718.1","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","N-n-Heptyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C11 H24 Br N O2 -","- C11 H24 Br N O2 -","- C22 H48 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","","0.065","","","","0.069","","","","","","0.97","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101973","7.613","0.001","9.236","0.003","11.853","0.004","90","","98.08","0.02","90","","825.2","0.4","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N,N-Trimethyl Ammonio Acetic Acid Bromide","","- C5 H12 Br N O2 -","- C5 H12 Br N O2 -","- C20 H48 Br4 N4 O8 -","4","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.0337","0.0258","","0.0956","","0.0832","","","0.796","","","0.757","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101974","6.778","0.004","7.484","0.001","21.348","0.005","87.34","0.02","86.96","0.03","79.04","0.03","1060.9","0.7","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","N-n-Tetradecyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C18 H38 Br N O2 -","- C18 H38 Br N O2 -","- C36 H76 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.0406","0.0343","","0.1178","","0.1013","","","0.97","","","0.944","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101975","6.762","0.003","7.466","0.002","23.4","0.02","86.9","0.05","83.14","0.05","78.87","0.03","1150.3","1.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","N-n-Hexadecyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C20 H42 Br N O2 -","- C20 H42 Br N O2 -","- C40 H84 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.0484","0.0386","","0.1088","","0.103","","","0.894","","","0.924","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101976","8.6323","0.0019","9.943","0.003","12.582","0.002","98.783","0.017","102.785","0.015","115.746","0.011","909.8","0.4","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 2,2'-biphenol (1/2)","","- C40 H56 N4 O4 -","- C40 H56 N4 O4 -","- C40 H56 N4 O4 -","1","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.0854","0.0523","","","","0.1334","","","","","","1.03","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101977","10.659","0.005","17.892","0.005","11.679","0.005","90","","103.107","0.005","90","","2169.3","1.5","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4,4'-thiobiphenol-methanol (1/2/2)","","- C42 H64 N4 O6 S2 -","- C42 H64 N4 O6 S2 -","- C84 H128 N8 O12 S4 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MolybdenumKα","","0.0774","0.0375","","","","0.103","","","","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101978","10.7736","0.001","18.1167","0.0018","11.5532","0.0014","90","","101.136","0.009","90","","2212.5","0.4","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4,4'-tsulfonylbiphenol-methanol (1/2/2)","","- C42 H64 N4 O10 S2 -","- C42 H64 N4 O10 S2 -","- C84 H128 N8 O20 S4 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.1209","0.0461","","","","0.1077","","","","","","0.958","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101979","8.0814","0.0009","10.1981","0.0012","10.78","0.0016","79.789","0.01","80.728","0.01","80.28","0.01","853.89","0.19","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 3-hydroxybenzoic acid-methanol (1/2/2)","","- C32 H56 N4 O8 -","- C32 H56 N4 O8 -","- C32 H56 N4 O8 -","1","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.0996","0.0482","","","","0.1183","","","","","","0.943","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101980","9.4481","0.0007","9.8905","0.0006","18.0942","0.0012","88.704","0.005","78.675","0.004","77.525","0.004","1618.43","0.19","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4-hydroxybenzoic acid-methanol (1/2/1)","","- C31 H52 N4 O7 -","- C31 H52 N4 O7 -","- C62 H104 N8 O14 -","2","1","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.1521","0.052","","","","0.1199","","","","","","0.843","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101981","8.7391","0.0002","26.1558","0.0007","10.7871","0.0002","90","","107.267","0.013","90","","2354.57","0.19","100","1","100","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- phenylphosphonic acid-water (1/4/2)","","- C40 H68 N4 O14 P4 -","- C40 H68 N4 O14 P4 -","- C80 H136 N8 O28 P8 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.0563","0.0402","","","","0.1011","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101982","8.9162","0.0013","11.8903","0.001","14.5229","0.0018","90","","100.419","0.007","90","","1514.3","0.3","294","1","294","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 3,5-dihydroxybenzoic acid (1/2)","","- C30 H48 N4 O8 -","- C30 H48 N4 O8 -","- C60 H96 N8 O16 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.0609","0.0419","","","","0.1116","","","","","","1.052","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101983","9.9634","0.001","18.8981","0.0019","12.2344","0.0011","90","","97.725","0.007","90","","2282.7","0.4","294","1","294","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4,4'-biphenol (1/3)","","- C52 H66 N4 O6 -","- C52 H66 N4 O6 -","- C104 H132 N8 O12 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.1244","0.0527","","","","0.1262","","","","","","0.931","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101984","21.595","0.003","14.518","0.002","7.953","0.0007","90","","90","","90","","2493.4","0.5","293","1","294","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(E)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene","","- C15 H13 N O2 S -","- C15 H13 N O2 S -","- C120 H104 N8 O16 S8 -","8","1","NA0092","Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher","Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione","Acta Crystallographica Section B","2000","56","1","58","67","10.1107/S0108768199009702","","","0.71073","MoKα","","0.1586","0.0655","","","","0.1441","","","","","","0.91","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101985","7.51","0.05","21.16","0.05","7.66","0.05","90","","92.043","0.01","90","","1216","12","294","1","294","1","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","S-(2-Nitrophenyl)benzenecarbothiolate","","- C13 H9 N O3 S -","- C13 H9 N O3 S -","- C52 H36 N4 O12 S4 -","4","1","NA0092","Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher","Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione","Acta Crystallographica Section B","2000","56","1","58","67","10.1107/S0108768199009702","","","0.71073","MoKα","","0.0849","0.0441","","","","0.1522","","","","","","0.917","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101986","7.918","0.005","13.132","0.005","10.983","0.005","90","","110.7","0.3","90","","1068","2","294","1","294","1","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","1-(2-Nitrophenylthio)-2,5-pyrrolidinedione","","- C10 H8 N2 O4 S -","- C10 H8 N2 O4 S -","- C40 H32 N8 O16 S4 -","4","1","NA0092","Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher","Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione","Acta Crystallographica Section B","2000","56","1","58","67","10.1107/S0108768199009702","","","0.71073","MoKα","","0.0658","0.0352","","","","0.1215","","","","","","0.858","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101987","20.0511","0.0001","19.8757","0.0001","13.36823","0.00009","90","","90","","90","","5327.64","0.05","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- H3.6 O24 Si11.04 -","- O24 Si12 -","- O192 Si96 -","8","1","NA0094","Artioli, G.; Lamberti, C.; Marra, G.L.","Neutron powder diffraction study of orthorhombic and monoclinic defective silicalite","Acta Crystallographica Section B","2000","56","1","2","10","10.1107/S0108768199008927","","neutron","1.22","neutron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101988","19.8352","0.0002","20.0903","0.0002","13.3588","0.0001","90","","90.892","0.001","90","","5322.77","0.09","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- H3.6 O24 Si11.04 -","- O48 Si24 -","- O192 Si96 -","4","1","NA0094","Artioli, G.; Lamberti, C.; Marra, G.L.","Neutron powder diffraction study of orthorhombic and monoclinic defective silicalite","Acta Crystallographica Section B","2000","56","1","2","10","10.1107/S0108768199008927","","neutron","1.22","neutron","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101989","10.4698","0.0009","10.277","0.0009","25.449","0.002","90","","98.429","0.001","90","","2708.7","0.4","293","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H14 O3 S -","- C15 H14 O3 S -","- C120 H112 O24 S8 -","8","2","NA0095","Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J.","Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones","Acta Crystallographica Section B","2000","56","1","112","117","10.1107/S0108768199008599","","","0.71073","MoKα","","0.2386","0.0568","","0.1492","","0.1044","","","0.929","","","0.929","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101990","5.5704","0.0008","8.619","0.001","30.356","0.005","90","","90","","90","","1457.4","0.4","293","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H13 N O5 S -","- C15 H13 N O5 S -","- C60 H52 N4 O20 S4 -","4","1","NA0095","Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J.","Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones","Acta Crystallographica Section B","2000","56","1","112","117","10.1107/S0108768199008599","","","0.71073","MoKα","","0.2164","0.1067","","0.3371","","0.2887","","","1.009","","","1.009","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101991","6.7468","0.0008","7.4303","0.0007","15.201","0.002","85.25","0.01","79.56","0.01","75.39","0.01","724.64","0.15","293","","","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H13 N O5 S -","- C15 H13 N O5 S -","- C30 H26 N2 O10 S2 -","2","1","NA0095","Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J.","Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones","Acta Crystallographica Section B","2000","56","1","112","117","10.1107/S0108768199008599","","","0.71073","MoKα","","0.0507","0.0412","","0.1236","","0.1129","","","1.076","","","1.076","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101992","13.7305","0.0005","14.9948","0.0006","19.4209","0.0009","90","","90","","90","","3998.5","0.3","294","1","294","1","","","","","","","","5","P c c n","-P 2ab 2ac","56","","Bis(2-aminoethyl)amine-4,4'-sulfonyldiphenol (1/3)","","- C40 H43 N3 O12 S3 -","- C40 H43 N3 O12 S3 -","- C160 H172 N12 O48 S12 -","4","0.5","NA0096","Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.","Supramolecular chemistry of amine‒phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol","Acta Crystallographica Section B","2000","56","1","68","84","10.1107/S0108768199009714","","","0.7107","MoKα","","0.0646","0.0391","","","","0.1077","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101993","10.7171","0.0009","11.2112","0.0011","15.5547","0.0019","101.069","0.009","92.924","0.009","97.291","0.009","1813.9","0.3","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","Bis(2-aminoethyl)amine‒1,1,1-tris(4-hydroxyphenyl)ethane‒ methanol (1/4/1)","","- C85 H89 N3 O13 -","- C85 H85 N3 O13 -","- C85 H85 N3 O13 -","1","0.5","NA0096","Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.","Supramolecular chemistry of amine‒phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol","Acta Crystallographica Section B","2000","56","1","68","84","10.1107/S0108768199009714","","","0.71073","MoKα","","0.0851","0.0534","","","","0.1638","","","","","","1.092","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101994","8.2469","0.0007","10.527","0.002","23.052","0.003","90","","98.144","0.009","90","","1981.1","0.5","294","1","294","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Bis(2-aminoethyl)amine-3,5-dihydroxybenzoic acid (1/2)","","- C18 H25 N3 O8 -","- C18 H25 N3 O8 -","- C72 H100 N12 O32 -","4","1","NA0096","Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.","Supramolecular chemistry of amine‒phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol","Acta Crystallographica Section B","2000","56","1","68","84","10.1107/S0108768199009714","","","0.71073","MoKα","","0.1528","0.0561","","","","0.0826","","","","","","0.831","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101995","10.0041","0.0002","41.5502","0.0007","10.2715","0.0001","90","","112.746","0.001","90","","3937.52","0.11","293","1","293","1","","","","","","","","4","P 1 21 1","P 2yb","4","","Tris(2-aminoethyl)amine-4,4'-biphenol-methanol (1/3/1)","","- C86 H104 N8 O14 -","- C86 H104 N8 O14 -","- C172 H208 N16 O28 -","2","1","NA0096","Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.","Supramolecular chemistry of amine‒phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol","Acta Crystallographica Section B","2000","56","1","68","84","10.1107/S0108768199009714","","","0.71073","MoKα","","0.0837","0.0572","","","","0.1433","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101996","3.5024","0.0006","5.5209","0.0005","5.3789","0.0009","90","","90","","90","","104.01","0.03","30","","30","","","","","","","","","3","I m 2 m","I -2 -2","44","","Sodium Nitrite","","- N Na O2 -","- N Na O2 -","- N2 Na2 O4 -","2","0.25","OS0030","Gohda, Takashi","X-ray study of deformation density and spontaneous polarization in ferroelectric NaNO~2~","Acta Crystallographica Section B","2000","56","1","11","16","10.1107/S010876819901054X","","","0.71073","MoKα","","","0.014","","","","0.0215","","","","","","1.7937","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2101997","9.732","0.003","13.328","0.004","7.654","0.003","90","","90","","90","","992.8","0.6","","","293","2","","","","","","","","3","P n a m","-P 2c 2n","62","","Rubidium Tetra Bromo Cobaltate","","- Br2 Co0.5 Rb -","- Br2 Co0.5 Rb -","- Br16 Co4 Rb8 -","8","1","SH0133","Friese, K.; Madariaga, G.; Breczewski, T.","Incommensurately modulated phase of Rb~2~CoBr~4~ at 295 and 200K","Acta Crystallographica Section B","2000","56","1","17","21","10.1107/S0108768199010629","","","0.71073","MoKα","","0.0778","0.0414","","","","0.1003","","","","","","0.81","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101998","9.691","0.004","13.278","0.005","7.63","0.006","90","","90","","90","","981.8","0.9","200","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","","","- Br4 Co Rb2 -","- Br4 Co Rb2 -","- Br16 Co4 Rb8 -","4","0.5","SH0133","Friese, K.; Madariaga, G.; Breczewski, T.","Incommensurately modulated phase of Rb~2~CoBr~4~ at 295 and 200K","Acta Crystallographica Section B","2000","56","1","17","21","10.1107/S0108768199010629","","","0.71073","MoKα","","0.0515","0.2971","","0.0375","","","","","1.77","0.88","0.88","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101999","5.7827","0.0001","5.7827","0.0001","14.2702","0.0004","90","","90","","120","","413.259","0.015","10","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf4.8 O18 Pb6 Ti1.2 -","6","0.333333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","2.02","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102000","5.7871","0.0001","5.7871","0.0001","14.2735","0.0004","90","","90","","120","","413.984","0.015","150","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf4.8 O18 Pb6 Ti1.2 -","6","0.333333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","2","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102001","5.7943","0.0001","5.7943","0.0001","14.2742","0.0005","90","","90","","120","","415.035","0.018","290","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf4.8 O18 Pb6 Ti1.2 -","6","0.333333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","2.28","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102002","5.8025","0.0002","5.8025","0.0002","14.2648","0.0004","90","","90","","120","","415.94","0.02","440","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf4.8 O18 Pb6 Ti1.2 -","6","0.333333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102003","4.1072","0.0001","4.1072","0.0001","4.1072","0.0001","90","","90","","90","","69.285","0.003","520","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","1","0.0208333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","2.37","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102004","9.314","","9.314","","9.314","","90","","90","","90","","807.99","","","","","","","","","","","","","3","F m -3m","-F 4 2 3","","","","","- Cu6 O8 Pb -","- Cu6 O8 Pb -","- Cu24 O32 Pb4 -","4","","SH0137","Winkler, Björn; Chall, Michael; Pickard, Chris J.; Milman, Victor; White, Jim","Structure of Cu~6~PbO~8~","Acta Crystallographica Section B","2000","56","1","22","26","10.1107/S0108768199011015","","","0.71","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102005","8.623","","8.623","","8.623","","90","","90","","90","","641.2","","","","","","","","","","","","","3","F m -3m","-F 4 2 3","","","","","- Cu6 O8 Pb -","- Cu6 O8 Pb -","- Cu24 O32 Pb4 -","4","","SH0137","Winkler, Björn; Chall, Michael; Pickard, Chris J.; Milman, Victor; White, Jim","Structure of Cu~6~PbO~8~","Acta Crystallographica Section B","2000","56","1","22","26","10.1107/S0108768199011015","","","0.71","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102006","5.52","","5.52","","13.52","","90","","90","","120","","356.768","","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102007","5.3067","0.0004","5.3067","0.0004","13.5495","0.0008","90","","90","","120","","330.45","0.04","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102008","5.2357","0.0003","5.2357","0.0003","13.5542","0.0012","90","","90","","120","","321.78","0.04","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102009","5.1232","0.0004","5.1232","0.0004","13.6017","0.0017","90","","90","","120","","309.18","0.05","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102010","4.9462","0.0004","4.9462","0.0004","13.6689","0.0018","90","","90","","120","","289.61","0.05","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102011","4.8552","0.0003","4.8552","0.0003","13.7","0.0014","90","","90","","120","","279.68","0.04","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102012","4.8232","0.0003","4.8232","0.0003","13.7125","0.0018","90","","90","","120","","276.26","0.04","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102013","6.98","0.001","8.915","0.002","11.566","0.002","90","","98.54","0.03","90","","711.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Acetaminophen","4-acetaminophenol","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","AV0025","Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.","Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures","Acta Crystallographica Section B","2000","56","2","299","309","10.1107/S0108768199013634","","","0.71073","MoKα","","0.1002","0.0352","","","","0.0532","","","","","","0.838","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102014","6.885","0.001","8.5819","0.0007","11.519","0.001","90","","99.12","0.01","90","","672.01","0.13","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Acetaminophen","4-acetaminophenol","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","AV0025","Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.","Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures","Acta Crystallographica Section B","2000","56","2","299","309","10.1107/S0108768199013634","","","0.71073","MoKα","","0.0859","0.0325","","","","0.0546","","","","","","0.919","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102015","6.82","0.001","8.374","0.001","11.559","0.001","90","","99.32","0.01","90","","651.43","0.14","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Acetaminophen","4-acetaminophenol","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","AV0025","Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.","Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures","Acta Crystallographica Section B","2000","56","2","299","309","10.1107/S0108768199013634","","","0.71073","MoKα","","0.0815","0.0308","","","","0.0481","","","","","","0.803","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102016","6.625","0.001","7.985","0.002","11.916","0.002","90","","99.41","0.03","90","","621.9","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Acetaminophen","4-acetaminophenol","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","AV0025","Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.","Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures","Acta Crystallographica Section B","2000","56","2","299","309","10.1107/S0108768199013634","","","0.71073","MoKα","","0.081","0.0312","","","","0.0632","","","","","","0.893","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102017","5.5267","0.0003","7.8824","0.0002","5.5245","0.0003","90","","90.294","0.001","90","","240.664","0.019","298","","298","","","","","","","","","3","P 1 2/m 1","-P 2y","10","","cerium niobium oxide","","- Ce0.33333 Nb O3 -","- Ce0.333335 Nb O3 -","- Ce1.33334 Nb4 O12 -","4","1","BR0090","Bridges, C.; Greedan, J. E.; Barbier, J.","Structure of the defect perovskite Ce~1/3~NbO~3~: a redetermination by electron and neutron powder diffraction","Acta Crystallographica Section B","2000","56","2","183","188","10.1107/S0108768199012951","","neutron","","neutron","","","","","","","","","","1.6","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102018","14.6241","0.0003","14.7393","0.0003","22.072","0.0004","72.2117","0.0007","73.3659","0.0008","70.2953","0.0007","4174.81","0.14","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C39.5 H64 Cs2 P2 -","- C39.5 H64 Cs2 P2 -","- C158 H256 Cs8 P8 -","4","2","BS0009","Rheingold, A. L.; Concolino, T. E.; Lam, K.-C.; Guzei, I. A.; Rabe, G. W.; Heise, H.","Two phases of {[CsPH(η^6^-2,4,6-<i>^t^</i>Bu~3~C~6~H~2~)]~2~(η^3^-toluene)~0.5~}~<i>x~</i>: their structures and interconversions","Acta Crystallographica Section B","2000","56","2","210","214","10.1107/S0108768199012677","","","0.71073","MoKα","","0.0517","0.0405","","","","0.1486","","","","","","1.173","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102019","14.2354","0.001","15.296","0.0014","18.747","0.0014","71.764","0.006","88.862","0.006","62.544","0.007","3402.7","0.6","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3,5,5-Hexaphenyltrisiloxane-1,5-diol‒pyrazine (4/1)","","- C148 H132 N2 O16 Si12 -","- C148 H132 N2 O16 Si12 -","- C148 H132 N2 O16 Si12 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0675","0.0401","","","","0.1203","","","","","","1.077","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102020","10.7764","0.001","12.8122","0.0012","15.1733","0.0013","91.999","0.011","94.851","0.013","109.063","0.007","1968.6","0.3","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3,5,5-Hexaphenyltrisiloxane-1,5-diol‒pyridine (2/3)","","- C87 H79 N3 O8 Si6 -","- C87 H79 N3 O8 Si6 -","- C87 H79 N3 O8 Si6 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0821","0.0434","","","","0.1178","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102021","16.1555","0.0009","8.4622","0.001","21.8427","0.0016","90","","97.386","0.005","90","","2961.4","0.4","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒hexamethylenetetramine (1/1)","","- C30 H34 N4 O3 Si2 -","- C30 H34 N4 O3 Si2 -","- C120 H136 N16 O12 Si8 -","4","1","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.1075","0.0443","","","","0.1156","","","","","","0.946","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102022","8.9245","0.0008","10.19","0.0017","17.366","0.0019","99.57","0.02","100.519","0.013","93.8","0.03","1523.5","0.4","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒2,2'-bipyridyl (1/1)","","- C34 H30 N2 O3 Si2 -","- C34 H30 N2 O3 Si2 -","- C68 H60 N4 O6 Si4 -","2","1","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0516","0.0365","","","","0.1166","","","","","","1.104","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102023","8.8365","0.0008","10.8028","0.001","13.3231","0.0016","108.74","0.011","89.774","0.014","94.792","0.01","1199.8","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒pyrazine (2/1)","","- C52 H48 N2 O6 Si4 -","- C52 H48 N2 O6 Si4 -","- C52 H48 N2 O6 Si4 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0806","0.0411","","","","0.1117","","","","","","1.038","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102024","6.4469","0.0015","10.2837","0.0015","10.6088","0.0015","74.645","0.011","81.968","0.013","85.511","0.011","671","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒pyridine (1/1)","","- C29 H27 N O3 Si2 -","- C29 H27 N O3 Si2 -","- C29 H27 N O3 Si2 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0489","0.0403","","","","0.1094","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102025","6.4358","0.0005","10.2497","0.0012","10.4056","0.001","76","0.007","84.438","0.009","86.372","0.012","662.32","0.11","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒pyrimidine (1/1)","","- C28 H26 N2 O3 Si2 -","- C28 H26 N2 O3 Si2 -","- C28 H26 N2 O3 Si2 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0521","0.0423","","","","0.1311","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102026","7.3974","0.0003","9.6352","0.0004","10.1688","0.0003","64.872","0.002","72.375","0.002","76.612","0.002","620.92","0.04","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","Benzene-1,2,4,5-tetracarboxylic acid‒4,4'-bipyridyl (1/2)","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","FR0006","Lough, Alan J.; Wheatley, Paul S.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonding behaviour of benzene-1,2,4,5-tetracarboxylic acid: supramolecular structures of different dimensionality in the 2:1 adducts formed with 4,4'-bipyridyl and hexamethylenetetramine","Acta Crystallographica Section B","2000","56","2","261","272","10.1107/S0108768199012860","","","0.71073","MoKα","","0.0495","0.0378","","","","0.1076","","","","","","1.082","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102027","9.7029","0.0006","10.9369","0.0007","16.7647","0.0011","84.271","0.003","79.399","0.003","75.264","0.003","1688.55","0.19","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","Benzeme-1,2,4,5-tetracarboxylic acid‒hexamethylenetetramine (1/2)","","- C22 H30 N8 O8 -","- C22 H30 N8 O8 -","- C66 H90 N24 O24 -","3","1.5","FR0006","Lough, Alan J.; Wheatley, Paul S.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonding behaviour of benzene-1,2,4,5-tetracarboxylic acid: supramolecular structures of different dimensionality in the 2:1 adducts formed with 4,4'-bipyridyl and hexamethylenetetramine","Acta Crystallographica Section B","2000","56","2","261","272","10.1107/S0108768199012860","","","0.71073","MoKα","","0.1262","0.0482","","","","0.1142","","","","","","0.839","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102028","11.665","0.0012","44.933","0.005","5.432","0.006","87.034","0.01","100.17","0.09","89.09","0.09","2798","3","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C57 H104 O6 -","- C57 H104 O6 -","- C114 H208 O12 -","2","1","GS0001","Culot, Christine; Norberg, Bernadette; Evrard, Guy; Durant, Francois","Molecular analysis of the β-polymorphic form of trielaidin: crystal structure at low temperature","Acta Crystallographica Section B","2000","56","2","317","321","10.1107/S0108768199014020","","","1.54178","CuKα","","0.1417","0.1116","","0.2242","","0.2009","","","","","","1.197","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102029","11.1208","0.0008","11.1208","0.0008","8.0033","0.0007","90","","90","","90","","989.79","0.13","20","","20","","","","","","","","","4","I -4 2 m","I -4 2","121","ammonium tetraphenylborate","ammonium tetraphenylborate","","- C24 H24 B N -","- C24 H24 B N -","- C48 H48 B2 N2 -","2","0.125","KA0046","Steiner, Thomas; Mason, Sax A.","Short N^+^—H···Ph hydrogen bonds in ammonium tetraphenylborate characterized by neutron diffraction","Acta Crystallographica Section B","2000","56","2","254","260","10.1107/S0108768199012318","","neutron","0.8469","neutron","","0.0516","0.0382","","","","0.0659","","","","","","1.098","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102030","11.2255","0.0015","11.2255","0.0015","8.0745","0.0013","90","","90","","90","","1017.5","0.3","293","","293","2","","","","","","","","4","I -4 2 m","I -4 2","121","ammonium tetraphenylborate","ammonium tetraphenylborate","","- C24 H24 B N -","- C24 H24 B N -","- C48 H48 B2 N2 -","2","0.125","KA0046","Steiner, Thomas; Mason, Sax A.","Short N^+^—H···Ph hydrogen bonds in ammonium tetraphenylborate characterized by neutron diffraction","Acta Crystallographica Section B","2000","56","2","254","260","10.1107/S0108768199012318","","neutron","0.8469","neutron","","0.0842","0.0694","","","","0.1155","","","","","","1.225","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102031","9.126","0.005","9.126","0.005","6.718","0.002","90","0.009","90","0.009","120","0.01","484.5","0.4","293","","293","","","","","","","","","5","P 63/m","-P 6c","176","","","","- C4 H12 Cd Cl3 N -","- C12 Cd Cl3 N -","- C24 Cd2 Cl6 N2 -","2","0.166667","NA0098","Peral, I.; Madariaga, G.; Perez-Etxebarria, A.; Breczewski, T.","X-ray diffraction study of the phase transitions of (CH~3~)~4~NCdCl~3~ between 293 and 80K: a quantitative analysis of the ferroelastic domains distribution below 118K","Acta Crystallographica Section B","2000","56","2","215","225","10.1107/S0108768199013622","","","0.71073","MoKα","","0.107","0.045","","0.032","0.031","","","","0.665","0.87","0.87","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102032","18.0527","0.0005","13.1074","0.0002","20.5723","0.0005","90","","108.252","0.0011","90","","4622.98","0.19","100","1","100","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,6,9,16,19,22-Hexa-azatricyclo[22.2.2.211,14]triconta-1(26),11(29), 12,14(30),24,27-hexaene ‒ 4,4'-Sulfonyldiphenol (1/2)","","- C48 H58 N6 O8 S2 -","- C48 H58 N6 O8 S2 -","- C192 H232 N24 O32 S8 -","4","1","NA0100","Glidewell, Christopher; Ferguson, George; Lough, Alan J.; Gregson, Richard M.","3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triconta-1(26),11(29),12,14(30),24,27-hexaene, C~24~H~38~N~6~, as a building block in supramolecular chemistry: structures in two and three dimensions","Acta Crystallographica Section B","2000","56","2","287","298","10.1107/S0108768199014032","","","0.71073","MoKα","","0.0812","0.0495","","","","0.1337","","","","","","1.038","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102033","12.3442","0.0004","7.6496","0.0003","29.1745","0.0009","90","","110.686","0.002","90","","2577.29","0.16","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,6,9,16,19,22-Hexa-azatricyclo[22.2.2.211,14]triconta-1(26),11(29), 12,14(30),24,27-hexaene ‒ 4,4'-Biphenol ‒Water (1/3/2)","","- C60 H72 N6 O8 -","- C60 H71.9996 N6 O8 -","- C120 H143.999 N12 O16 -","2","0.5","NA0100","Glidewell, Christopher; Ferguson, George; Lough, Alan J.; Gregson, Richard M.","3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triconta-1(26),11(29),12,14(30),24,27-hexaene, C~24~H~38~N~6~, as a building block in supramolecular chemistry: structures in two and three dimensions","Acta Crystallographica Section B","2000","56","2","287","298","10.1107/S0108768199014032","","","0.71073","MoKα","","0.1037","0.0443","","","","0.1048","","","","","","0.844","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102034","12.135","0.0005","12.135","0.0005","12.135","0.0005","90","","90","","90","","1786.98","0.13","173","2","173","2","","","","","","","Synthetic","5","P a -3","-P 2ac 2ab 3","205","aluminium potassium alum","","Alum-(K)","- Al H24 K O20 S2 -","- Al H24 K O20 S2 -","- Al4 H96 K4 O80 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0229","0.0222","","","","0.0631","","","","","","0.904","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102035","12.164","0.0005","12.164","0.0005","12.164","0.0005","90","","90","","90","","1799.82","0.13","296","2","296","2","","","","","","","Synthetic","5","P a -3","-P 2ac 2ab 3","205","aluminium potassium alum","","Alum-(K)","- Al H24 K O20 S2 -","- Al H24 K O20 S2 -","- Al4 H96 K4 O80 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0278","0.0264","","","","0.0728","","","","","","0.92","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102036","12.207","0.0005","12.207","0.0005","12.207","0.0005","90","","90","","90","","1818.98","0.13","173","2","173","2","","","","","","","Synthetic","5","P a -3","-P 2ac 2ab 3","205","Aluminium thallium alum","","Lanmuchangite","- Al H24 O20 S2 Tl -","- Al H24 O20 S2 Tl -","- Al4 H96 O80 S8 Tl4 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0249","0.0231","","","","0.06","","","","","","1.301","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102037","12.2305","0.0005","12.2305","0.0005","12.2305","0.0005","90","","90","","90","","1829.5","0.13","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","aluminium thallium alum","","","- Al H24 O20 S2 Tl -","- Al H24 O20 S2 Tl -","- Al4 H96 O80 S8 Tl4 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0296","0.0244","","","","0.0692","","","","","","1.066","","","","has coordinates,has disorder","282535","2023-04-10","15:58:54",""
"2102038","12.2133","0.0005","12.2133","0.0005","12.2133","0.0005","90","","90","","90","","1821.79","0.13","173","2","173","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","chromium potassium alum","","","- Cr H24 K O20 S2 -","- Cr H24 K O20 S2 -","- Cr4 H96 K4 O80 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0445","0.0443","","","","0.1327","","","","","","1.13","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102039","12.2305","0.0005","12.2305","0.0005","12.2305","0.0005","90","","90","","90","","1829.5","0.13","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","chromium potassium alum","","","- Cr H24 K O20 S2 -","- Cr H24 K O20 S2 -","- Cr4 H96 K4 O80 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0465","0.0455","","","","0.1353","","","","","","1.11","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102040","12.2679","0.0005","12.2679","0.0005","12.2679","0.0005","90","","90","","90","","1846.34","0.13","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","gallium rubidium alum","","","- Ga H24 O20 Rb S2 -","- Ga H24 O20 Rb S2 -","- Ga4 H96 O80 Rb4 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0495","0.0423","","","","0.1016","","","","","","1.101","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102041","12.2368","0.0005","12.2368","0.0005","12.2368","0.0005","90","","90","","90","","1832.33","0.13","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","gallium thallium alum","","","- Ga H24 O20 S2 Tl -","- Ga H24 O20 S2 Tl -","- Ga4 H96 O80 S8 Tl4 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0287","0.0226","","","","0.0639","","","","","","1.058","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102042","18.153","0.007","15.456","0.008","15.251","0.004","102.81","0.02","113.13","0.019","99.9","0.03","3674","3","100","2","100","2","","","","","","","","3","P 1","P 1","1","b-cyclodextrin + 1,12-dodecanedioic acid complex","cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex","","- C98.32 H223.88 O102.63 -","- C98.32 H176.43 O102.65 -","- C98.32 H176.43 O102.65 -","1","1","NS0001","Makedonopoulou, Stella; Mavridis, Irene M.","Structure of the inclusion complex of β-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric β-cyclodextrin structure","Acta Crystallographica Section B","2000","56","2","322","331","10.1107/S0108768199014494","","","0.65","synchrotron","","0.0484","0.0474","","","","0.1376","","","","","","1.043","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102043","18.22","0.003","15.488","0.003","15.409","0.003","102.903","0.006","113.122","0.005","99.708","0.005","3735.3","1.2","293","2","293","2","","","","","","","","3","P 1","P 1","1","b-cyclodextrin + 1,12-dodecanedioic acid complex","cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex","","- C97.03 H209.44 O96.69 -","- C97.02 H157.07 O96.7 -","- C97.02 H157.07 O96.7 -","1","1","NS0001","Makedonopoulou, Stella; Mavridis, Irene M.","Structure of the inclusion complex of β-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric β-cyclodextrin structure","Acta Crystallographica Section B","2000","56","2","322","331","10.1107/S0108768199014494","","","1.5418","CuKα","","0.097","0.0828","","","","0.2478","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102044","9.2706","0.0019","19.726","0.004","9.83","0.002","90","","111.83","0.03","90","","1668.7","0.7","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","trans-dichlorobistriphenylarsineplatinum(II)","","","- C36 H30 As2 Cl2 Pt -","- C36 H30 As2 Cl2 Pt -","- C72 H60 As4 Cl4 Pt2 -","2","0.5","NS0002","Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke","Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)","Acta Crystallographica Section B","2000","56","2","226","233","10.1107/S0108768199014500","","","0.71073","MoKα","","0.0376","0.0262","","","","0.0608","","","","","","1.048","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102045","20.582","0.004","8.146","0.0016","23.491","0.005","90","","90","","90","","3938.5","1.4","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","trans-dichlorobistriphenylarsineplatinum(II)","","","- C38 H34 As2 Cl6 Pt -","- C38 H34 As2 Cl6 Pt -","- C152 H136 As8 Cl24 Pt4 -","4","0.5","NS0002","Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke","Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)","Acta Crystallographica Section B","2000","56","2","226","233","10.1107/S0108768199014500","","","0.71073","MoKα","","0.0569","0.0316","","","","0.067","","","","","","1.201","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102046","9.3899","0.0019","9.5481","0.0019","11.931","0.002","109.7","0.03","108.26","0.03","98.77","0.03","915.6","0.5","293","2","293","2","","","","","","","","5","P -1","-P 1","2","trans-dichlorobistriphenylarsineplatinum(II)","","","- C38 H34 As2 Cl4 Pt -","- C38 H34 As2 Cl4 Pt -","- C38 H34 As2 Cl4 Pt -","1","0.5","NS0002","Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke","Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)","Acta Crystallographica Section B","2000","56","2","226","233","10.1107/S0108768199014500","","","0.71073","MoKα","","0.052","0.039","","","","0.0976","","","","","","0.916","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102047","11.778","0.002","18.712","0.004","16.647","0.003","90","","104.78","0.03","90","","3547.4","1.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","trans-dichlorobistriphenylarsineplatinum(II)","","","- C39 H33 As2 Cl2 Pt -","- C39 H33 As2 Cl2 Pt -","- C156 H132 As8 Cl8 Pt4 -","4","1","NS0002","Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke","Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)","Acta Crystallographica Section B","2000","56","2","226","233","10.1107/S0108768199014500","","","0.71073","MoKα","","0.0478","0.0303","","","","0.0652","","","","","","1.061","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102048","9.0603","0.0011","10.6109","0.0013","9.4613","0.0014","90","","101.893","0.006","90","","890.1","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 N2 O4 S2 -","- C18 H16 N2 O4 S2 -","- C36 H32 N4 O8 S4 -","2","0.5","SE0270","Nagel, Norbert; Bock, Hans; Eller, Peter","Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine","Acta Crystallographica Section B","2000","56","2","234","244","10.1107/S0108768199005790","","","0.71073","MoKα","","0.0451","0.0377","","0.1065","0.101","","","","1.053","1.08","1.08","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102049","10.6449","0.0006","6.451","0.0004","13.1061","0.0007","90","","96.195","0.004","90","","894.74","0.09","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C18 H16 N2 O4 S2 -","- C18 H16 N2 O4 S2 -","- C36 H32 N4 O8 S4 -","2","0.5","SE0270","Nagel, Norbert; Bock, Hans; Eller, Peter","Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine","Acta Crystallographica Section B","2000","56","2","234","244","10.1107/S0108768199005790","","","0.71073","MoKα","","0.0373","0.0327","","0.0886","0.085","","","","1.027","1.037","1.037","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102050","17.503","0.002","7.731","0.0009","15.188","0.002","90","","90","","90","","2055.2","0.4","150","2","150","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C21 H22 N2 O5 S2 -","- C21 H22 N2 O5 S2 -","- C84 H88 N8 O20 S8 -","4","0.5","SE0270","Nagel, Norbert; Bock, Hans; Eller, Peter","Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine","Acta Crystallographica Section B","2000","56","2","234","244","10.1107/S0108768199005790","","","0.71073","MoKα","","0.0595","0.0422","","0.1136","0.1007","","","","1.04","1.073","1.073","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102051","8.4277","0.0015","13.0779","0.0014","13.401","0.002","116.532","0.006","97.1","0.02","90.425","0.015","1308.1","0.4","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H28 N2 O6 S4 -","- C22 H28 N2 O6 S4 -","- C44 H56 N4 O12 S8 -","2","1","SE0270","Nagel, Norbert; Bock, Hans; Eller, Peter","Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine","Acta Crystallographica Section B","2000","56","2","234","244","10.1107/S0108768199005790","","","0.71073","MoKα","","0.0585","0.0507","","","","0.1459","","","","","","1.026","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102052","9.6772","0.0001","13.8988","0.0002","8.9432","0.0001","90","","96.322","0.001","90","","1195.56","0.03","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","(3-cyanopropyl)[(R)-1-phenylethylamine]cobaloxime","","- C20 H4 Co D27 N6 O4 -","- C20 H31 Co N6 O4 -","- C40 H62 Co2 N12 O8 -","2","1","SE0292","Ohhara, Takashi; Harada, Jun; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. II. 3‒1 Photoisomerization of a cobaloxime complex","Acta Crystallographica Section B","2000","56","2","245","253","10.1107/S0108768199012008","","","0.71073","MoKα","","0.0292","0.0262","","","","0.0701","","","","","","1.007","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102053","9.1579","0.0001","13.9694","0.0002","9.2757","0.0001","90","0.005","99.954","0.001","90","0.005","1168.78","0.02","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","(3-cyanopropyl)[(R)-1-phenylethylamine]cobaloxime","","- C20 H4 Co D27 N6 O4 -","- C19.9988 H30.9982 Co N5.9997 O4 -","- C39.9976 H61.9964 Co2 N11.9994 O8 -","2","1","SE0292","Ohhara, Takashi; Harada, Jun; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct Observation of Deuterium Migration in Crystalline-State Reaction by Single Crystal Neutron Diffraction II. 3-1 Photoisomerization of a Cobaloxime Complex","Acta Crystallographica, Section B","2000","56","2","245","253","10.1107/S0108768199012008","","","0.71073","MoKa","","0.0566","0.0471","","","","0.1177","","","0.976","1.072","1.072","","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102054","9.1579","0.0001","13.9694","0.0002","9.2757","0.0001","90","0.005","99.954","0.001","90","0.005","1168.78","0.02","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","(3-cyanopropyl)[(R)-1-phenylethylamine]cobaloxime","","- C20 H4 Co D27 N6 O4 -","- C20 H3.7196 Co D24.9376 N6 O4 -","- C40 H7.4392 Co2 D49.8752 N12 O8 -","2","1","SE0292","Ohhara, Takashi; Harada, Jun; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct Observation of Deuterium Migration in Crystalline-State Reaction by Single Crystal Neutron Diffraction II. 3-1 Photoisomerization of a Cobaloxime Complex","Acta Crystallographica, Section B","2000","56","2","245","253","10.1107/S0108768199012008","","neutron","1.06","Neutron","","0.1076","0.1065","","","","0.2853","","","1.108","1.107","1.107","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102055","16.2219","0.0011","8.1468","0.0003","16.334","0.0007","90","","112.911","0.005","90","","1988.35","0.19","295","2","295","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C13 H10 O -","- C13 H10 O -","- C104 H80 O8 -","8","1","AN0561","Kutzke, Hartmut; Klapper, Helmut; Hammond, Robert B.; Roberts, Kevin J.","Metastable β-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies","Acta Crystallographica, Section B: Structural Science","2000","56","3","486","496","10.1107/S0108768100000355","","","1.54178","CuKα","","","","","","","","","","2.94","","","","","","","has coordinates","199441","2020-10-21","18:00:00",""
"2102056","16.2","0.004","8.104","0.001","16.248","0.004","90","","112.82","0.02","90","","1966.2","0.7","223","","223","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C13 H10 O -","- C13 H10 O -","- C104 H80 O8 -","8","1","AN0561","Kutzke, Hartmut; Klapper, Helmut; Hammond, Robert B.; Roberts, Kevin J.","Metastable β-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies","Acta Crystallographica, Section B: Structural Science","2000","56","3","486","496","10.1107/S0108768100000355","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","199439","2020-10-21","18:00:00",""
"2102057","13.3202","0.0007","12.7223","0.0006","7.05854","0.00003","90","","90","","90","","1196.17","0.08","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","cis-diammine dibromide palladium(II)","","- Br2 H6 N2 Pd -","- Br2 H6 N2 Pd -","- Br16 H48 N16 Pd8 -","8","1","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.6","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102058","6.7854","0.0003","7.1057","0.0003","6.6241","0.0002","103.221","0.003","102.514","0.002","100.386","0.003","294.52","0.02","293","","293","","","","","","","","","4","P -1","-P 1","2","","trans-diammine dibromide palladium(II)","","- Br2 H6 N2 Pd -","- Br2 H6 N2 Pd -","- Br4 H12 N4 Pd2 -","2","1","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.96","","","","","","","has coordinates","209628","2020-10-21","18:00:00",""
"2102059","8.4315","0.0003","8.4206","0.0003","8.0916","0.0002","90","","90","","90","","574.49","0.04","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","beta-trans-diammine dibromide palladium(II)","","- Br2 H6 N2 Pd -","- Br2 H6 N2 Pd -","- Br8 H24 N8 Pd4 -","4","0.5","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.89","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102060","13.906","0.0008","13.5035","0.0008","7.505","0.0004","90","","90","","90","","1409.29","0.09","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","cis-diammine diiodide palladium(II)","","- H6 I2 N2 Pd -","- H6 I2 N2 Pd -","- H48 I16 N16 Pd8 -","8","1","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.81","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102061","8.8347","0.0005","8.841","0.0005","8.6081","0.0002","90","","90","","90","","672.36","0.05","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","beta-trans-diammine diiodide palladium(II)","","- H6 I2 N2 Pd -","- H6 I2 N2 Pd -","- H24 I8 N8 Pd4 -","4","0.5","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.82","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102062","3.54807","0.00005","10.81599","0.00016","18.9943","0.0002","90","","90","","90","","728.92","","","","","","","","","","","","","4","P b c 21","P 2c -2b","29","","","","- C8 H4 Na2 O4 -","- C8 H4 Na2 O4 -","- C32 H16 Na8 O16 -","4","1","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","1.14968","","","","","","","","","","","2.6","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102063","4.0053","0.0005","11.814","0.002","20.186","0.002","90","","90","","90","","955.17","","","","","","","","","","","","","4","P b c 21","P 2c -2b","29","","","","- C8 H16 N2 O4 -","- C8 H12 N2 O4 -","- C32 H48 N8 O16 -","4","1","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","1.54063","","","","","","","","","","","2.71","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102064","10.561","0.004","3.944","0.0012","11.535","0.005","90","","113.08","0.03","90","","442","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dipotassium terephthalate","","","- C8 H4 K2 O4 -","- C8 H4 K2 O4 -","- C16 H8 K4 O8 -","2","0.5","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","0.71073","MoKα","","0.0336","0.0248","","","","0.0607","","","","","","1.074","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102065","18.825","0.004","3.77","0.0008","11.179","0.002","90","","94.56","0.03","90","","790.9","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H5 K O4 -","- C8 H5 K O4 -","- C32 H20 K4 O16 -","4","0.5","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","0.71073","MoKα","","0.0455","0.0302","","","","0.0715","","","","","","1.018","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102066","18.924","0.004","3.7967","0.0008","11.481","0.002","90","","98.04","0.03","90","","816.8","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H9 N O4 -","- C8 H9 N O4 -","- C32 H36 N4 O16 -","4","0.5","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","0.71073","MoKα","","0.0405","0.0293","","","","0.0755","","","","","","0.995","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102067","8.35918","0.00005","5.13212","0.00003","8.48489","0.00005","90","","93.1555","0.0004","90","","363.45","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H4 Li2 O4 -","- C2.5 H1.5 Li O2 -","- C10 H6 Li4 O8 -","4","1","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","1.14968","","","","","","","","","","","1.42","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102068","5.5191","0.0001","5.5191","0.0001","3.9085","0.0005","90","","90","","90","","119.055","0.005","","","698","","","","","","","","","4","P 4 b m","P 4 -2ab","100","","sodium bismuth titanate","","- Bi0.5 Na0.5 O3 Ti -","- Bi0.5 Na0.5 O3 Ti -","- Bi Na O6 Ti2 -","2","0.25","BM0024","Jones, G. O.; Thomas, P. A.","The tetragonal phase of Na~0.5~Bi~0.5~TiO~3~ – a new variant of the perovskite structure","Acta Crystallographica Section B","2000","56","3","426","430","10.1107/S0108768100001166","","","1.595","","","","","","","","","","","0.069","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102069","16.008","0.002","15.004","0.002","7.2794","0.0007","90","","90","","90","","1748.4","0.4","293","2","293","2","","","","","","","","5","P b a m","-P 2 2ab","","","","","- H4 K3 Nd O17 Si6 -","- K3 Nd O20 Si6 -","- K12 Nd4 O80 Si24 -","4","0.5","BS0005","Haile, S. M.; Wuensch, B. J.","Structure, phase transitions and ionic conductivity of K~3~NdSi~6~O~15~·<i>x</i>H~2~O. I. α-K~3~NdSi~6~O~15~·2H~2~O and its polymorphs","Acta Crystallographica Section B","2000","56","3","335","348","10.1107/S0108768199015785","","","0.71073","MoKα","","0.0578","0.0528","","0.1571","","0.1562","","","1.016","","","1.016","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102070","14.37","0.002","15.518","0.002","14.265","0.002","90","","90","","90","","3181","0.8","293","2","293","2","","","","","","","","4","B b 21 m","B -2 -2b","36","","","","- K3 Nd O15 Si6 -","- K3.5 Nd O15 Si6 -","- K28 Nd8 O120 Si48 -","8","1","BS0008","Haile, S. M.; Wuensch, B. J.","Structure, phase transitions and ionic conductivity of K~3~NdSi~6~O~15~·<i>x</i>H~2~O. II. Structure of β-K~3~NdSi~6~O~15~","Acta Crystallographica Section B","2000","56","3","349","362","10.1107/S0108768199015797","","","0.71073","MoKα","","0.0419","0.0416","","0.1178","","0.1174","","","1.129","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102071","18.8492","0.001","18.8492","0.001","18.8492","0.001","90","","90","","90","","6697","0.6","100","2","100","2","","","","","","","","3","I 2 3","I 2 2 3","197","(C60)4(twin-TDAS)3","","","- C252 N12 S18 -","- C252 N12 S18 -","- C504 N24 S36 -","2","0.0833333","CF0010","Penicaud, Alain; Boubekeur, Kamal; Kotov, Alexander I.; Yagubskii, Eduard B.","Novel infinite three-dimensional network of neutral fullerene molecules in (C~60~)~8~(twin-TDAS)~6~","Acta Crystallographica Section B","2000","56","3","497","500","10.1107/S0108768199016560","","","0.71073","MoKα","","0.0637","0.0456","","0.1162","0.1045","","","","0.56","0.613","0.613","","","","","has coordinates,has Fobs","282213","2023-04-03","16:30:55",""
"2102072","10.033","0.002","7.9745","0.0016","29.552","0.006","90","","88.742","0.004","90","","2363.8","0.8","293","2","293","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","Arppe compound","","","- Bi24 Cl10 O31 -","- Bi24 Cl10 O31 -","- Bi48 Cl20 O62 -","2","0.5","JZ0008","Eggenweiler, U.; Keller, E.; Krämer, V.","Redetermination of the crystal structures of the `Arppe compound' Bi~24~O~31~Cl~10~ and the isomorphous Bi~24~O~31~Br~10~","Acta Crystallographica Section B","2000","56","3","431","437","10.1107/S0108768100000550","","","0.71073","MoKα","","0.1089","0.063","","","","0.1463","","","","","","0.9","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102073","10.141","0.007","4.005","0.003","29.977","0.019","90","","90.197","0.012","90","","1217.5","1.5","293","2","293","2","","","","","","","","3","A 1 2/m 1","-A 2y","12","","","","- Bi24 Br10 O31 -","- Bi24 Br10 O31 -","- Bi24 Br10 O31 -","1","0.125","JZ0008","Eggenweiler, U.; Keller, E.; Krämer, V.","Redetermination of the crystal structures of the `Arppe compound' Bi~24~O~31~Cl~10~ and the isomorphous Bi~24~O~31~Br~10~","Acta Crystallographica Section B","2000","56","3","431","437","10.1107/S0108768100000550","","","0.71073","MoKα","","0.1074","0.064","","","","0.1862","","","","","","0.913","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102074","6.2321","0.0003","9.9264","0.0006","12.812","0.0008","90","","97.079","0.005","90","","786.54","0.08","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","2-Oxa-4-androsten-3,17-dione","2-Oxa-4-androsten-3,17-dione","","- C18 H24 O3 -","- C18 H24 O3 -","- C36 H48 O6 -","2","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.0412","0.0342","","","","0.0919","","","","","","1.056","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102075","6.318","0.0004","6.4489","0.0005","38.841","0.003","90","","90","","90","","1582.5","0.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","2-Oxa-5-alpha-androstane-3,17-dione","2-Oxa-5-alpha-androstane-3,17-dione","","- C18 H26 O3 -","- C18 H26 O3 -","- C72 H104 O12 -","4","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.037","0.0307","","","","0.0886","","","","","","1.045","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102076","14.241","0.002","9.4401","0.0009","11.648","0.002","90","","90","","90","","1565.9","0.4","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","17-Hydroxy-2-oxaandrost-4-ene-3-one","17-Hydroxy-2-oxaandrost-4-ene-3-one","","- C18 H26 O3 -","- C18 H26 O3 -","- C72 H104 O12 -","4","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.034","0.0305","","","","0.0959","","","","","","1.068","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102077","6.2214","0.0007","12.05","0.001","10.888","0.001","90","","103.07","0.01","90","","795.1","0.14","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","6alpha-hydroxy-2-oxaandrost-4-ene-3,17-dione","6alpha-hydroxy-2-oxaandrost-4-ene-3,17-dione","","- C18 H24 O4 -","- C18 H24 O4 -","- C36 H48 O8 -","2","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.0377","0.0359","","0.1052","0.1013","","","","1.073","1.075","1.075","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102078","6.335","0.001","9.482","0.001","27.245","0.006","90","","90","","90","","1636.6","0.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","6-hydroxy-2-oxa-5beta-androstane-3,17-dione","6-hydroxy-2-oxa-5beta-androstane-3,17-dione","","- C18 H26 O4 -","- C18 H26 O4 -","- C72 H104 O16 -","4","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.115","0.0344","","","","0.1042","","","","","","0.982","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102079","9.3361","0.0007","9.6261","0.0007","17.764","0.002","90","","90","","90","","1596.5","0.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","6,17-dihydroxy-2-oxaandrost-4-ene-3-one","6,17-dihydroxy-2-oxaandrost-4-ene-3-one","","- C18 H26 O4 -","- C18 H26 O4 -","- C72 H104 O16 -","4","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.0351","0.0305","","0.1024","0.0859","","","","1.058","1.059","1.059","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102080","6.2246","0.0007","12.014","0.001","10.915","0.001","90","","103.09","0.01","90","","795.04","0.14","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","2-Oxa-4-androsten-3,17-dione and 2-Oxa-6beta-hydroxy-4-androsten-3,17-dione","2-Oxa-4-androsten-3,17-dione and 2-Oxa-6beta-hydroxy-4-androsten-3,17-dione","","- C18 H24 O4 -","- C18 H23.721 O3.721 -","- C36 H47.442 O7.442 -","2","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.0334","0.0321","","","","0.088","","","","","","1.039","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102081","5.2945","0.0009","6.542","0.002","32.744","0.005","90","0.02","90.2","0.02","89.78","0.02","1134.1","0.4","293","","","","","","","","","","","3","P -1","-P 1","2","","","","- O62 P4 W18 -","- O62 P4 W18 -","- O62 P4 W18 -","1","0.5","LC0016","Pascal Roussel; Philippe Labbe; Daniel Groult","Symmetry and twins in the monophosphate tungsten bronze series (PO~2~)~4~(WO~3~)~2<i>m~</i> (2 {łeq} <i>m</i> {łeq} 14)","Acta Crystallographica Section B","2000","56","3","377","391","10.1107/S0108768199016195","","","0.71073","MoKα","","0.0572","0.0572","","0.0468","","0.0468","","","2.79","2.79","2.79","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102082","10.108","0.0004","10.108","0.0004","10.108","0.0004","90","","90","","90","","1032.75","0.12","293","","293","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Cu7 P Se6 -","- Cu7 P Se6 -","- Cu28 P4 Se24 -","4","0.333333","LC0017","Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.; Evain, M.","Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i>~=~Ag, Cu) argyrodite-type ionic conductors. II. β- and γ-Cu~7~PSe~6~","Acta Crystallographica Section B","2000","56","3","402","408","10.1107/S0108768199016614","","","0.5609","AgKα","","0.0297","0.0297","","0.0317","","0.0317","","","0.8","","","0.8","","","","has coordinates,has disorder","282068","2023-03-26","10:12:31",""
"2102083","10.113","0.001","10.113","0.001","10.113","0.001","90","","90","","90","","1034.28","0.18","353","","353","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cu7 P Se6 -","- Cu6.996 P Se6 -","- Cu27.984 P4 Se24 -","4","0.0416667","LC0017","Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.; Evain, M.","Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i>~=~Ag, Cu) argyrodite-type ionic conductors. II. β- and γ-Cu~7~PSe~6~","Acta Crystallographica Section B","2000","56","3","402","408","10.1107/S0108768199016614","","","0.71073","MoKα","","0.0201","0.0201","","0.0245","","0.0245","","","1.09","","","1.09","","","","has coordinates","282068","2023-03-26","10:12:31",""
"2102084","9.0964","0.0009","12.2225","0.0011","6.3447","0.0007","90","","106.295","0.007","90","","677.07","0.12","9.5","0.2","9.5","0.2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","Ammonium copper Tutton salt","","","- Cu H20 N2 O14 S2 -","- Cu H20 N2 O14 S2 -","- Cu2 H40 N4 O28 S4 -","2","0.5","TA0006","Figgis, Brian N.; Sobolev, Alexandre N.; Simmons, Charles J.; Hitchman, Michael A.; Stratemeier, Horst; Riley, Mark J.","Bonding effects and the crystal structures of (NH~4~)~2~[Cu(H~2~O)~6~](SO~4~)~2~ and its H~2~^18^O substituted form at 9.5K","Acta Crystallographica Section B","2000","56","3","438","443","10.1107/S0108768100000963","","","0.71073","MoKα","","0.0226","0.0213","","","","0.0597","","","","","","1.122","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102085","9.0921","0.0006","12.2195","0.0008","6.3442","0.0005","90","","106.277","0.005","90","","676.59","0.08","9.5","0.2","9.5","0.2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","Ammonium copper Tutton salt (18-O water)","","","- Cu H20 N2 O14 S2 -","- Cu H20 N2 O14 S2 -","- Cu2 H40 N4 O28 S4 -","2","0.5","TA0006","Figgis, Brian N.; Sobolev, Alexandre N.; Simmons, Charles J.; Hitchman, Michael A.; Stratemeier, Horst; Riley, Mark J.","Bonding effects and the crystal structures of (NH~4~)~2~[Cu(H~2~O)~6~](SO~4~)~2~ and its H~2~^18^O substituted form at 9.5K","Acta Crystallographica Section B","2000","56","3","438","443","10.1107/S0108768100000963","","","0.71073","MoKα","","0.0208","0.0199","","","","0.054","","","","","","1.184","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102086","40.68","0.07","40.68","0.07","12.546","0.001","90","","90","","120","","17980","4","293","2","293","2","","","","","","","","3","P 63/m","-P 6c","176","","","","- Al477.44 Cr63.42 Fe51.42 -","- Al477.44 Cr63.42 Fe51.42 -","- Al954.88 Cr126.84 Fe102.84 -","2","0.166667","ZH0020","Mo, Z.M.; Zhou, H.Y.; Kuo, K.H.","Structure of ν-Al~80.61~Cr~10.71~Fe~8.68~, a giant hexagonal approximant of a quasicrystal determined by a combination of electron microscopy and X-ray diffraction","Acta Crystallographica Section B","2000","56","3","392","401","10.1107/S0108768199015761","","","0.71069","MoKα","","0.125","0.0747","","","","0.2068","","","","","","1.085","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102087","3.9883","0.0002","3.9883","0.0002","3.9883","0.0002","90","","90","","90","","63.44","0.006","298","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- K O3 Ta -","- K O3 Ta -","- K O3 Ta -","1","0.0208333","BR0094","Zhurova, Elizabeth A.; Ivanov, Yury; Zavodnik, Valery; Tsirelson, Vladimir","Electron density and atomic displacements in KTaO~3~","Acta Crystallographica Section B","2000","56","4","594","600","10.1107/S0108768100003906","","","0.71069","MoKα","","","0.0043","","","","0.0053","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102088","7.984","0.002","9.535","0.003","18.352","0.005","90","","90","","90","","1397.1","0.7","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H19 N3 O6 -","- C13 H19 N3 O6 -","- C52 H76 N12 O24 -","4","1","BS0010","Pichon-Pesme, Virginie; Lachekar, Hassane; Souhassou, Mohamed; Lecomte, Claude","Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate","Acta Crystallographica Section B","2000","56","4","728","737","10.1107/S0108768100004390","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102089","9.659","0.001","9.672","0.001","10.739","0.001","90","","90","","90","","1003.26","0.17","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H14 N2 O7 -","- C6 H14 N2 O7 -","- C24 H56 N8 O28 -","4","1","BS0010","Pichon-Pesme, Virginie; Lachekar, Hassane; Souhassou, Mohamed; Lecomte, Claude","Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate","Acta Crystallographica Section B","2000","56","4","728","737","10.1107/S0108768100004390","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","191100","2020-10-21","18:00:00",""
"2102090","5.202","0.001","5.202","0.001","8.647","0.002","90","0.03","90","0.03","120","0.03","202.65","0.09","573","","","","","","","","","","","4","P 63","P 6c","173","","","","- K Li O4 S -","- K0.999999 Li0.999999 O4 S0.999999 -","- K2 Li2 O8 S2 -","2","0.333333","CA0003","Pinheiro, Carlos Basílio; Pimenta, Marcos Assunção; Chapuis, Gervais; Speziali, Nivaldo Lúcio","Analysis of LiKSO~4~ crystals in the temperature range from 573 to 943K","Acta Crystallographica Section B","2000","56","4","607","617","10.1107/S0108768100003219","","","0.71073","MoKα","","0.0223","0.0202","","0.0264","0.0263","","","","2.24","2.35","2.35","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102091","5.264","0.004","9.148","0.003","8.666","0.004","90","0.04","90","0.05","90","0.04","417.3","0.4","723","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","","","- K Li O4 S -","- K Li O4 S -","- K4 Li4 O16 S4 -","4","0.5","CA0003","Pinheiro, Carlos Basílio; Pimenta, Marcos Assunção; Chapuis, Gervais; Speziali, Nivaldo Lúcio","Analysis of LiKSO~4~ crystals in the temperature range from 573 to 943K","Acta Crystallographica Section B","2000","56","4","607","617","10.1107/S0108768100003219","","","0.71073","MoKα","","0.0685","0.0554","","0.063","0.0626","","","","3.55","4.06","4.06","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102092","5.27","0.002","9.193","0.002","8.751","0.002","90","","90","","90","","424","0.2","803","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","","","- K Li O4 S -","- K Li O4 S -","- K4 Li4 O16 S4 -","4","0.5","CA0003","Pinheiro, Carlos Basílio; Pimenta, Marcos Assunção; Chapuis, Gervais; Speziali, Nivaldo Lúcio","Analysis of LiKSO~4~ crystals in the temperature range from 573 to 943K","Acta Crystallographica Section B","2000","56","4","607","617","10.1107/S0108768100003219","","","0.71073","MoKα","","0.0856","0.0593","","0.0647","0.0639","","","","2.95","3.63","3.63","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102093","10.231","0.003","12.878","0.004","16.804","0.002","92.39","0.02","104.31","0.02","106.17","0.03","2045.9","1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Tetrakis-μ-decylcarboxylato-bis(dodecylnicotinato)-dicopper (II)","","- C76 H134 Cu2 N2 O12 -","- C76 H134 Cu2 N2 O12 -","- C76 H134 Cu2 N2 O12 -","1","0.5","CA0004","Rusjan, Marcia; Chaia, Zulema D.; Piro, Oscar E.; Guillon, Daniel; Cukiernik, Fabio D.","Synthesis, structure and magnetic properties of tetrakis-μ-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes; crystal and molecular structure of the decyl carboxylate derivative","Acta Crystallographica Section B","2000","56","4","666","672","10.1107/S0108768100002056","","","0.71073","MoKα","","0.0799","0.0504","","0.1504","","0.1295","","","1.053","","","1.086","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102094","13.799","0.002","13.799","0.002","10.876","0.002","90","","90","","90","","2070.9","0.6","168","2","168","2","","","","","","","","3","I -4","I -4","82","2-Methylpyrazine","pyrazine, 2-methyl","","- C5 H6 N2 -","- C5 H6 N2 -","- C80 H96 N32 -","16","2","CF0007","Boese, Roland; Gehrke, Annette; Kapon, Moshe; Herbstein, Frank H.","Determining the crystal structure of twinned 2-methylpyrazine","Acta Crystallographica Section B","2000","56","4","677","681","10.1107/S0108768199016547","","","0.71073","MoKα","","0.0226","0.0213","","","","0.0501","","","","","","1.057","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102095","13.725","0.002","13.725","0.002","10.859","0.002","90","","90","","90","","2045.6","0.6","123","2","123","2","","","","","","","","3","I -4","I -4","82","2-Methylpyrazine","pyrazine, 2-methyl","","- C5 H6 N2 -","- C5 H6 N2 -","- C80 H96 N32 -","16","2","CF0007","Boese, Roland; Gehrke, Annette; Kapon, Moshe; Herbstein, Frank H.","Determining the crystal structure of twinned 2-methylpyrazine","Acta Crystallographica Section B","2000","56","4","677","681","10.1107/S0108768199016547","","","0.71073","MoKα","","0.027","0.0257","","","","0.0679","","","","","","1.082","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102096","14.6861","0.0004","13.9799","0.0003","16.7063","0.0005","90","","90","","90","","3429.97","0.16","298","2","298","2","","","","","","","","3","P b c n","-P 2n 2ab","60","meta-schoepite","","","- H16 O20 U4 -","- O20 U4 -","- O160 U32 -","8","1","CF0009","Weller, Mark T.; Light, Mark E.; Gelbrich, Thomas","Structure of uranium(VI) oxide dihydrate, UO~3~·2H~2~O; synthetic <i>meta</i>-schoepite (UO~2~)~4~O(OH)~6~·5H~2~O","Acta Crystallographica Section B","2000","56","4","577","583","10.1107/S0108768199016559","","","0.71073","MoKα","","0.0906","0.0482","","","","0.1035","","","","","","0.951","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102097","5.3893","0.0012","9.3851","0.0013","12.3681","0.0009","107.054","0.009","98.569","0.012","97.303","0.014","581.65","0.17","293","2","293","2","","","","","","","","4","P 1","P 1","1","L-histidine complexed with maleic acid","","","- C10 H13 N3 O6 -","- C10 H13 N3 O6 -","- C20 H26 N6 O12 -","2","2","HA0195","J.V. Pratap; R. Ravishankar; M.Vijayan","X-ray studies on crystalline complexes involving amino acids and peptides. XXXV. Invariance and variability in amino acid aggregation in the complexes of maleic acid with <small>L</small>-histidine and <small>L</small>-lysine","Acta Crystallographica Section B","2000","56","4","690","696","10.1107/S0108768100002202","","","1.5418","CuKα","","0.0527","0.0512","","0.1686","","0.1473","","","1.069","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102098","9.854","0.004","7.136","0.002","9.7388","0.0001","90","","115.887","0.012","90","","616.1","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-lysine complexed with maleic acid","","","- C10 H18 N2 O6 -","- C10 H18 N2 O6 -","- C20 H36 N4 O12 -","2","1","HA0195","J.V. Pratap; R. Ravishankar; M.Vijayan","X-ray studies on crystalline complexes involving amino acids and peptides. XXXV. Invariance and variability in amino acid aggregation in the complexes of maleic acid with <small>L</small>-histidine and <small>L</small>-lysine","Acta Crystallographica Section B","2000","56","4","690","696","10.1107/S0108768100002202","","","0.7093","MoKα","","0.1163","0.0573","","0.1689","0.1351","","","","1.064","1.053","1.053","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102099","10.0507","0.0005","14.2016","0.0008","8.7281","0.0008","90","","125.123","0.005","90","","1018.97","0.14","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- Al1.5 H9.4 N1.19 Na0.13 O10.32 Si2.5 -","- H3.808 N0.952 Na0.104 O8.256 Si3.2 -","- H19.04 N4.76 Na0.52 O41.28 Si16 -","5","1.25","NA0099","Gualtieri, A. F.","Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy","Acta Crystallographica Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","1.00473","x-raysynchrotron","","","","","","","","","","6.14","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102100","10.0122","0.0008","14.1943","0.0012","8.7284","0.0017","90","","125.024","0.011","90","","1015.8","0.3","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- Al1.2 H8.8 N Na0.1 O10.4 Si3 -","- H4.04 N1.01 Na0.1 O10.37 Si4 -","- H16.16 N4.04 Na0.4 O41.48 Si16 -","4","1","NA0099","Gualtieri, A. F.","Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy","Acta Crystallographica Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","1.00473","x-raysynchrotron","","","","","","","","","","11.34","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102101","9.9596","0.0003","14.2015","0.0004","8.7051","0.0005","90","","124.99","0.003","90","","1008.71","0.08","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- Al0.96 H8 N0.85 Na0.1 O10.3 Si3 -","- H4.53333 N1.13333 Na0.133333 O14.12 Si5.33333 -","- H13.6 N3.4 Na0.4 O42.36 Si16 -","3","0.75","NA0099","Gualtieri, A. F.","Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy","Acta Crystallographica Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","1.00473","x-raysynchrotron","","","","","","","","","","2.68","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102102","7.537","0.001","10.183","0.001","20.843","0.001","90","","94.93","0.01","90","","1593.8","0.3","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C29 H44 O10 Si -","- C29 H44 O10 Si -","- C58 H88 O20 Si2 -","2","1","NS0003","Dillen, Jan L.M.; Bredenkamp, Martin W.; Prinsloo, Mare-Loe","Single crystal structure and molecular dynamics analysis of a <i>myo</i>-inositol derivative","Acta Crystallographica Section B","2000","56","4","738","743","10.1107/S0108768100005309","","","0.7107","MoKα","","0.0742","0.0513","","","","0.1281","","","","","","1.027","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102103","7.5722","0.0004","10.2402","0.0005","21.1352","0.0009","90","","96.188","0.002","90","","1629.29","0.14","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C29 H44 O10 Si -","- C29 H44 O10 Si -","- C58 H88 O20 Si2 -","2","1","NS0003","Dillen, Jan L.M.; Bredenkamp, Martin W.; Prinsloo, Mare-Loe","Single crystal structure and molecular dynamics analysis of a <i>myo</i>-inositol derivative","Acta Crystallographica Section B","2000","56","4","738","743","10.1107/S0108768100005309","","","0.7107","MoKα","","0.0839","0.0726","","","","0.198","","","","","","1.111","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102104","23.599","0.003","9.148","0.003","8.208","0.003","90","","87.69","0.02","90","","1770.5","0.9","298","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H11 N O -","- C10 H11 N O -","- C80 H88 N8 O8 -","8","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.038","","","","0.116","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2102105","22.444","0.001","9.557","0.002","8.632","0.001","90","","94.5","0.01","90","","1845.8","0.4","298","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H11 N O -","- C10 H11 N O -","- C80 H88 N8 O8 -","8","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.062","","","","0.212","","","","","","1.19","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102106","11.037","0.001","9.075","0.002","9.042","0.002","90","","108.42","0.01","90","","859.3","0.3","298","1","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H8 Cl N O -","- C9 H8 Cl N O -","- C36 H32 Cl4 N4 O4 -","4","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.038","","","","0.115","","","","","","1.02","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102107","11.398","0.003","9.33","0.004","8.698","0.003","90","","108.95","0.02","90","","874.8","0.5","298","1","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H8 Cl N O -","- C9 H8 Cl N O -","- C36 H32 Cl4 N4 O4 -","4","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.049","","","","0.145","","","","","","1.11","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102108","20.243","0.003","9.087","0.002","8.137","0.002","90","","90","","90","","1496.8","0.5","298","1","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C7 H7 N O S -","- C7 H7 N O S -","- C56 H56 N8 O8 S8 -","8","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.049","","","","0.142","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2102109","16.047","0.002","5.084","0.002","9.584","0.002","90","","94.06","0.01","90","","779.9","0.4","298","1","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C9 H9 N O -","- C9 H9 N O -","- C36 H36 N4 O4 -","4","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.04","","","","0.121","","","","","","1.02","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102110","16.191","0.002","5.079","0.002","9.509","0.002","90","","93.37","0.02","90","","780.6","0.4","298","1","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C9 H9 N O -","- C9 H9 N O -","- C36 H36 N4 O4 -","4","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.051","","","","0.16","","","","","","1.05","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102111","8.733","0.003","18.578","0.009","5.21","0.003","91.86","0.04","93.04","0.04","93.21","0.03","842.2","0.7","298","1","","","","","","","","","","5","P -1","-P 1","2","","","","- C18 H16 Cl2 N2 O2 -","- C18 H16 Cl2 N2 O2 -","- C36 H32 Cl4 N4 O4 -","2","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.091","","","","0.221","","","","","","1.6","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102112","5.20713","0.00005","5.20713","","7.40141","0.00012","90","","90","","90","","200.683","0.004","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","","","?","- Hf4 V8 -","- Hf4 V8 -","","","OS0043","Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing","Structural phase transitions of HfV~2~ at low temperatures","Acta Crystallographica Section B","2000","56","4","601","606","10.1107/S0108768100003633","","","0.7508","","","","","","","","","","","3.69","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102113","5.19096","0.00008","5.21235","0.00009","7.41751","0.0001","90","","90","","90","","200.696","0.005","","","","","","","","","","","","2","I m m a","-I 2b 2","74","","","","?","- Hf4 V8 -","- Hf4 V8 -","","","OS0043","Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing","Structural phase transitions of HfV~2~ at low temperatures","Acta Crystallographica Section B","2000","56","4","601","606","10.1107/S0108768100003633","","","0.7508","","","","","","","","","","","4.24","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102114","5.17349","0.0001","5.22109","0.00012","7.43197","0.00015","90","","90","","90","","200.747","0.007","","","","","","","","","","","","2","I m m a","-I 2b 2","74","","","","?","- Hf4 V8 -","- Hf4 V8 -","","","OS0043","Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing","Structural phase transitions of HfV~2~ at low temperatures","Acta Crystallographica Section B","2000","56","4","601","606","10.1107/S0108768100003633","","","0.7508","","","","","","","","","","","4.06","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102115","7.37515","0.00003","7.375154","","7.375154","","90","","90","","90","","401.156","0.0016","","","","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","","?","- Hf8 V16 -","- Hf8 V16 -","","","OS0043","Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing","Structural phase transitions of HfV~2~ at low temperatures","Acta Crystallographica Section B","2000","56","4","601","606","10.1107/S0108768100003633","","","0.7508","","","","","","","","","","","3.66","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102116","9.8588","0.0005","4.8125","0.0003","25.0546","0.0013","90","","90","","90","","1188.73","0.11","150","2","150","2","","","","","","","","4","P c a 21","P 2c -2ac","29","DL-Allylglycine","DL-2-amino-4-pentenoic acid","","- C5 H9 N O2 -","- C5 H9 N O2 -","- C40 H72 N8 O16 -","8","2","OS0044","Dalhus, Bjørn; Görbitz, Carl Henrik","Non-centrosymmetric racemates: space-group frequencies and conformational similarities between crystallographically independent molecules","Acta Crystallographica Section B","2000","56","4","715","719","10.1107/S0108768100002172","","","0.71073","MoKα","","0.0533","0.044","","","","0.1107","","","","","","1.054","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102117","8.1935","0.0002","7.709","0.0002","5.408","0.0001","90","","90","","90","","341.59","0.02","598","","","","","","","","","","","4","P n n m","-P 2 2n","58","Zirconium Hydrogen Phosphate","Zirconium Bis(hydrogenortophosphate)","","- H2 O8 P2 Zr -","- O8 P2 Zr -","- O16 P4 Zr2 -","2","0.25","OS0045","Krogh Andersen, Anne Marie; Norby, Poul","<i>Ab initio</i> structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from <i>in situ</i> temperature-resolved powder diffraction data","Acta Crystallographica Section B","2000","56","4","618","625","10.1107/S0108768100003645","","","0.9336","synchrotron","","","","","","","","","","2.34","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102118","8.3127","0.0004","6.6389","0.0004","5.3407","0.0003","90","","90","","90","","294.74","0.03","778","","","","","","","","","","","3","P n n m","-P 2 2n","58","Zirconium Pyrophosphate","Zirconium Pyrophosphate","","- O7 P2 Zr -","- O7 P2 Zr -","- O14 P4 Zr2 -","2","0.25","OS0045","Krogh Andersen, Anne Marie; Norby, Poul","<i>Ab initio</i> structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from <i>in situ</i> temperature-resolved powder diffraction data","Acta Crystallographica Section B","2000","56","4","618","625","10.1107/S0108768100003645","","","0.9336","synchrotron","","","","","","","","","","2.02","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102119","5.2289","0.0001","5.4102","0.0001","13.1095","0.0003","96.332","0.001","90.622","0.001","109.493","0.001","347.02","0.012","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C12 H26 N2 O4 -","2","1","OS0046","Dalhus, Bjørn; Görbitz, Carl Henrik","Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid","Acta Crystallographica Section B","2000","56","4","720","727","10.1107/S0108768100002810","","","0.71073","MoKα","","0.0782","0.0576","","0.1698","0.1562","","","","1.056","1.11","1.11","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102120","5.2438","0.0002","5.3978","0.0002","13.2562","0.0006","93.042","0.001","92.811","0.001","109.897","0.001","351.42","0.02","140","2","140","2","","","","","","","","4","P 1","P 1","1","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C12 H26 N2 O4 -","2","2","OS0046","Dalhus, Bjørn; Görbitz, Carl Henrik","Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid","Acta Crystallographica Section B","2000","56","4","720","727","10.1107/S0108768100002810","","","0.71073","MoKα","","0.0359","0.0326","","0.0973","0.0934","","","","1.078","1.104","1.104","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102121","5.2493","0.0001","5.4006","0.0001","13.2778","0.0002","92.9433","0.0006","92.8659","0.0005","109.857","0.0007","352.657","0.011","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C12 H26 N2 O4 -","2","1","OS0046","Dalhus, Bjørn; Görbitz, Carl Henrik","Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid","Acta Crystallographica Section B","2000","56","4","720","727","10.1107/S0108768100002810","","","0.71073","MoKα","","0.0656","0.0605","","0.194","0.1915","","","","1.248","1.303","1.303","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102122","9.6706","0.0001","5.2583","0.0001","14.1018","0.0002","90","","98.033","0.001","90","","710.053","0.018","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","2","OS0046","Dalhus, Bjørn; Görbitz, Carl Henrik","Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid","Acta Crystallographica Section B","2000","56","4","720","727","10.1107/S0108768100002810","","","0.71073","MoKα","","0.0714","0.0483","","0.1237","0.108","","","","1.062","1.074","1.074","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102123","12.7853","0.0004","4.8537","0.0001","5.5276","0.0002","90","","104.264","0.002","90","","332.446","0.018","293","","293","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","B-Ta2O5","ditantalum penta oxide","","- O5 Ta2 -","- O5 Ta2 -","- O20 Ta8 -","4","0.5","OS0050","Zibrov, I. P.; Filonenko, V. P.; Sundberg, M.; Werner, P.-E.","Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~","Acta Crystallographica Section B","2000","56","4","659","665","10.1107/S0108768100005462","","","1.54056","CuKα~1~","","","","","","","","","","1.07","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102124","5.2252","0.0001","4.6991","0.0001","5.8534","0.0001","90","","108.2","0.002","90","","136.533","0.005","293","","293","","","","","","","","","2","C 1 2 1","C 2y","5","Z-Ta2O5","ditantalum penta oxide","","- O5 Ta2 -","- O5 Ta2 -","- O10 Ta4 -","2","0.5","OS0050","Zibrov, I. P.; Filonenko, V. P.; Sundberg, M.; Werner, P.-E.","Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~","Acta Crystallographica Section B","2000","56","4","659","665","10.1107/S0108768100005462","","","1.54056","CuKα~1~","","","","","","","","","","1.07","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102125","18.0525","0.0008","20.7374","0.001","3.8334","0.0002","90","","101.143","0.001","90","","1408.02","0.12","172","2","172","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","2,6-dichlorobenzonitrile","","- C7 H3 Cl2 N -","- C7 H3 Cl2 N -","- C56 H24 Cl16 N8 -","8","1","BK0072","Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J.","Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile","Acta Crystallographica Section B","2000","56","5","822","827","10.1107/S0108768100003773","","","0.71073","MoKα","","0.037","0.03","","0.081","0.077","","","","1.02","1.05","1.05","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102126","18.2269","0.0015","21.349","0.002","3.9663","0.0003","90","","101.446","0.002","90","","1512.7","0.2","174","2","174","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","2,6-dibromobenzonitrile","","- C7 H3 Br2 N -","- C7 H3 Br2 N -","- C56 H24 Br16 N8 -","8","1","BK0072","Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J.","Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile","Acta Crystallographica Section B","2000","56","5","822","827","10.1107/S0108768100003773","","","0.71073","MoKα","","0.045","0.036","","0.104","0.1","","","","1.13","1.19","1.19","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102127","24.47","","24.47","","24.47","","90","","90","","90","","14652","","293","","293","","","","","","","","","4","F m -3 c","-F 4a 2 3","226","Dehydrated Ca-A zeolite","","","- Al96 Ca48 O384 Si96 -","- Al96 Ca48 O384 Si96 -","- Al96 Ca48 O384 Si96 -","1","0.00520833","BR0095","Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude","Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data","Acta Crystallographica Section B","2000","56","5","766","772","10.1107/S0108768100006893","","","0.248","synchrotron","","0.0765","0.0765","","0.0744","0.0744","","","","2.96","2.96","2.96","","","","","has coordinates","281110","2023-02-23","13:17:20",""
"2102128","24.47","","24.47","","24.47","","90","","90","","90","","14652","","293","","293","","","","","","","","","4","F m -3 c","-F 4a 2 3","226","Dehydrated Ca-A zeolite","","","- Al96 Ca48 O384 Si96 -","- Al96 Ca48 O384 Si96 -","- Al96 Ca48 O384 Si96 -","1","0.00520833","BR0095","Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude","Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data","Acta Crystallographica Section B","2000","56","5","766","772","10.1107/S0108768100006893","","","0.248","synchrotron","","0.0699","0.0699","","0.0672","0.0672","","","","2.56","2.56","2.56","","","","","has coordinates","281110","2023-02-23","13:17:33",""
"2102129","24.47","","24.47","","24.47","","90","","90","","90","","14652","","293","","293","","","","","","","","","4","F m -3 c","-F 4a 2 3","226","Dehydrated Ca-A zeolite","","","- Al96 Ca48 O384 Si96 -","- Al96 Ca51.328 O384 Si96 -","- Al96 Ca51.328 O384 Si96 -","1","0.00520833","BR0095","Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude","Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data","Acta Crystallographica Section B","2000","56","5","766","772","10.1107/S0108768100006893","","","0.248","synchrotron","","0.066","0.066","","0.0623","0.0623","","","","2.38","2.38","2.38","","","","","has coordinates","281110","2023-02-23","13:17:36",""
"2102130","24.47","","24.47","","24.47","","90","","90","","90","","14652","","293","","293","","","","","","","","","4","F -4 3 c","F -4c 2 3","","Dehydrated Ca-A zeolite","","","- Al96 Ca48 O384 Si96 -","- Al96 Ca25.088 O384 Si96 -","- Al96 Ca25.088 O384 Si96 -","1","0.0104167","BR0095","Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude","Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data","Acta Crystallographica Section B","2000","56","5","766","772","10.1107/S0108768100006893","","","0.248","synchrotron","","0.07","0.07","","0.0667","0.0667","","","","2.45","2.45","2.45","","","","warnings","has coordinates","281832","2023-03-13","07:46:03",""
"2102131","16.131","0.002","16.131","0.002","7.175","0.002","90","","90","","120","","1616.9","0.5","293","2","293","2","","","","","","","","4","P -3","-P 3","147","","","","- K3 Nd O17 Si7 -","- K3 Nd O17 Si7 -","- K12 Nd4 O68 Si28 -","4","0.666667","BS0011","Haile, S. M.; Wuensch, B. J.","X-ray diffraction study of K~3~NdSi~7~O~17~: a new framework silicate with a linear Si—O—Si bond","Acta Crystallographica Section B","2000","56","5","773","779","10.1107/S0108768100006704","","","0.71073","MoKα","","0.0264","0.026","","0.071","0.0702","","","","1.265","1.277","1.277","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102132","5.9556","0.0005","8.0972","0.0005","11.896","0.0008","90","","90","","90","","573.67","0.07","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(+)-Tartaric acid monoamide","","- C4 H7 N O5 -","- C4 H7 N O5 -","- C16 H28 N4 O20 -","4","1","CF0011","Rychlewska, Urszula; Warżajtis, Beata","Packing modes of (<i>R</i>,<i>R</i>)-tartaric acid esters and amides","Acta Crystallographica Section B","2000","56","5","833","848","10.1107/S0108768100004274","","","0.71073","MoKα","","0.0357","0.0328","","0.0986","0.0845","","","","1.008","1.02","1.02","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102133","10.594","0.001","10.594","0.001","13.771","0.003","90","","90","","90","","1545.6","0.4","293","2","293","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","(R,R)-(+)-Tartaric acid N-methyldiamide","","- C5 H10 N2 O4 -","- C5 H8.8 N2 O4 -","- C40 H70.4 N16 O32 -","8","1","CF0011","Rychlewska, Urszula; Warżajtis, Beata","Packing modes of (<i>R</i>,<i>R</i>)-tartaric acid esters and amides","Acta Crystallographica Section B","2000","56","5","833","848","10.1107/S0108768100004274","","","0.71073","MoKα","","0.0596","0.0415","","0.1223","0.1121","","","","1.103","1.118","1.118","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102134","5.094","0.001","11.243","0.002","16.295","0.004","90","","90","","90","","933.2","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(+)-Tartaric acid N,N'-dimethyldiamide monohydrate","","- C6 H14 N2 O5 -","- C6 H14 N2 O5 -","- C24 H56 N8 O20 -","4","1","CF0011","Rychlewska, Urszula; Warżajtis, Beata","Packing modes of (<i>R</i>,<i>R</i>)-tartaric acid esters and amides","Acta Crystallographica Section B","2000","56","5","833","848","10.1107/S0108768100004274","","","0.71073","MoKα","","0.0815","0.0571","","0.1627","0.146","","","","1.042","1.041","1.041","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102135","13.427","0.003","13.689","0.003","6.946","0.002","90","","90","","90","","1276.7","0.5","123","0.3","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.0673","0.0531","","0.1565","0.1439","","","","1.104","1.127","1.127","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102136","13.426","0.004","13.69","0.004","6.987","0.002","90","","90","","90","","1284.2","0.6","170","0.1","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71069","MoKα","","0.0471","0.04","","0.1181","0.1148","","","","1.04","1.087","1.087","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102137","13.466","0.004","13.691","0.004","7.053","0.002","90","","90","","90","","1300.3","0.7","180","0.2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.1421","0.0923","","0.2777","0.2356","","","","1.148","1.22","1.22","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102138","13.466","0.004","13.691","0.004","7.053","0.002","90","","90","","90","","1300.3","0.7","220","0.5","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.055","0.044","","0.1353","0.1307","","","","1.044","1.109","1.109","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102139","13.472","0.004","13.692","0.004","7.062","0.002","90","","90","","90","","1302.6","0.7","225","0.2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.1474","0.0912","","0.2724","0.2296","","","","1.171","1.248","1.248","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102140","13.472","0.004","13.692","0.004","7.09","0.002","90","","90","","90","","1307.8","0.7","239","2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.1721","0.1069","","0.3291","0.2769","","","","1.258","1.346","1.346","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102141","13.492","0.004","13.692","0.004","7.091","0.002","90","","90","","90","","1309.9","0.7","240","0.2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.2831","0.1962","","0.4904","0.4352","","","","1.314","1.545","1.545","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102142","13.498","0.004","13.691","0.004","7.095","0.002","90","","90","","90","","1311.2","0.7","242","0.2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.2924","0.1859","","0.5103","0.4327","","","","1.288","1.48","1.48","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102143","13.51","0.003","13.69","0.003","7.111","0.001","90","","90","","90","","1315.2","0.5","250","0.5","293","2","","","","","","","","3","I b a m","-I 2 2c","72","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","0.5","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71069","MoKα","","0.0666","0.0447","","0.1379","0.1307","","","","1.027","1.144","1.144","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102144","13.558","0.003","13.696","0.003","7.174","0.001","90","","90","","90","","1332.1","0.5","293","0.5","293","2","","","","","","","","3","I b a m","-I 2 2c","72","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","0.5","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71069","MoKα","","0.0466","0.0439","","0.1162","0.1119","","","","1.032","1.039","1.039","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102145","3.458","0.0001","3.458","0.0001","25.647","0.003","90","","90","","120","","265.59","0.03","293","2","293","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Fe Mn O3.945 Yb0.963 -","- Fe Mn O3.94 Yb0.963 -","- Fe3 Mn3 O11.82 Yb2.889 -","3","0.0833333","NA0104","Nespolo, Massimo; Isobe, Mitsumasa; Iida, Junji; Kimizuka, Noboru","Crystal structure and charge distribution of YbFeMnO~4~","Acta Crystallographica Section B","2000","56","5","805","810","10.1107/S0108768100005383","","","0.71073","MoKα","","0.0216","0.0175","","","","0.0437","","","","","","1.184","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102146","8.9136","0.0006","11.2501","0.0006","13.0585","0.0012","90","","90","","90","","1309.49","0.16","294","1","294","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) Valine","","- C10 H15 N5 O4 -","- C10 H15 N5 O4 -","- C40 H60 N20 O16 -","4","1","NA0105","Low, John N.; Ferguson, George; Glidewell, Christopher","<i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, valine, serine, threonine and methionine: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2000","56","5","882","892","10.1107/S0108768100005437","","","0.7093","MoKα","","0.0567","0.044","","","","0.126","","","","","","1.036","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102147","6.5574","0.0007","7.686","0.002","22.222","0.003","90","","90","","90","","1120","0.3","294","1","294","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) Serine Monohydrate","","- C8 H13 N5 O6 -","- C8 H13 N5 O6 -","- C32 H52 N20 O24 -","4","1","NA0105","Low, John N.; Ferguson, George; Glidewell, Christopher","<i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, valine, serine, threonine and methionine: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2000","56","5","882","892","10.1107/S0108768100005437","","","0.7107","MolybdenumKα","","0.0877","0.052","","","","0.1113","","","","","","0.977","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102148","8.3686","0.0003","6.7077","0.0003","11.123","0.0004","90","","111.265","0.002","90","","581.87","0.04","150","0.1","150","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) Threonine","","- C9 H13 N5 O5 -","- C9 H13 N5 O5 -","- C18 H26 N10 O10 -","2","1","NA0105","Low, John N.; Ferguson, George; Glidewell, Christopher","<i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, valine, serine, threonine and methionine: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2000","56","5","882","892","10.1107/S0108768100005437","","","0.71073","MoKα","","0.0498","0.0367","","","","0.0946","","","","","","1.029","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102149","9.149","0.002","27.081","0.003","7.29","0.001","90","","90.82","0.01","90","","1806","0.5","290","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H16 N O4 P -","- C5 H16 N O4 P -","- C40 H128 N8 O32 P8 -","8","2","NA0106","Fábry, Jan; Petrícek, Václav; Kroupa, Jan; Císarová, Ivana","Ferroelastic structures of <i>n</i>-pentyl-, <i>n</i>- hexyl- and <i>n</i>-nonylammonium dihydrogenphosphate crystals","Acta Crystallographica Section B","2000","56","5","906","914","10.1107/S0108768100007941","","","0.71073","MoKα","","","0.0403","","","","0.0549","","","2.58","2.96","2.96","2.58","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102150","9.143","0.001","29.637","0.008","7.299","0.001","90","","90.86","0.01","90","","1977.6","0.6","290","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H18 N O4 P -","- C6 H18 N O4 P -","- C48 H144 N8 O32 P8 -","8","2","NA0106","Fábry, Jan; Petrícek, Václav; Kroupa, Jan; Císarová, Ivana","Ferroelastic structures of <i>n</i>-pentyl-, <i>n</i>- hexyl- and <i>n</i>-nonylammonium dihydrogenphosphate crystals","Acta Crystallographica Section B","2000","56","5","906","914","10.1107/S0108768100007941","","","0.71073","MoKα","","","0.0499","","","","0.0556","","","1.71","1.99","1.99","1.71","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102151","9.138","0.003","36.984","0.009","7.383","0.002","90","","90.88","0.02","90","","2494.9","1.2","290","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H24 N O4 P -","- C9 H24 N O4 P -","- C72 H192 N8 O32 P8 -","8","2","NA0106","Fábry, Jan; Petrícek, Václav; Kroupa, Jan; Císarová, Ivana","Ferroelastic structures of <i>n</i>-pentyl-, <i>n</i>- hexyl- and <i>n</i>-nonylammonium dihydrogenphosphate crystals","Acta Crystallographica Section B","2000","56","5","906","914","10.1107/S0108768100007941","","","0.71073","MoKα","","","0.0534","","","","0.0576","","","1.91","2.31","2.31","1.91","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102152","6.6384","0.0002","24.4389","0.0007","7.9478","0.0003","90","","93.6346","0.001","90","","1286.82","0.07","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Nitro-4'-methyldiphenyl disulfide","","- C13 H11 N O2 S2 -","- C13 H11 N O2 S2 -","- C52 H44 N4 O8 S8 -","4","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.1078","0.0459","","","","0.1465","","","","","","1.028","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102153","7.0434","0.0005","7.8315","0.0005","11.3709","0.0008","82.576","0.004","80.69","0.003","83.189","0.003","610.71","0.07","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","2-Nitro-4'-chlorodiphenyl disulfide","","- C12 H8 Cl N O2 S2 -","- C12 H8 Cl N O2 S2 -","- C24 H16 Cl2 N2 O4 S4 -","2","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.0635","0.044","","","","0.1159","","","","","","1.049","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102154","10.1301","0.0002","6.3474","0.0001","11.1133","0.0002","90","","106.644","0.008","90","","684.64","0.04","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","2,4-Dinitro-4'-methyldiphenyl disulfide","","- C13 H10 N2 O4 S2 -","- C13 H10 N2 O4 S2 -","- C26 H20 N4 O8 S4 -","2","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.0437","0.0392","","","","0.1069","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102155","8.1655","0.0003","8.2415","0.0003","9.3887","0.0004","72.1417","0.0015","83.3965","0.0014","80.332","0.003","591.48","0.04","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","2,4-Dinitrophenyl-2'-methoxycarbonylmethyl disulfide","","- C9 H8 N2 O6 S2 -","- C9 H8 N2 O6 S2 -","- C18 H16 N4 O12 S4 -","2","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.0684","0.0435","","","","0.1105","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102156","7.1028","0.0011","22.925","0.004","7.7769","0.0014","90","","95.536","0.012","90","","1260.4","0.4","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis-(2-nitrophenyl) disulfide","","- C12 H8 N2 O4 S2 -","- C12 H8 N2 O4 S2 -","- C48 H32 N8 O16 S8 -","4","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.1163","0.0557","","","","0.1352","","","","","","1.027","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102157","14.1617","0.0005","5.3367","0.0002","22.6233","0.001","90","","91.7376","0.0013","90","","1709.01","0.12","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis-(2-nitro-4-trifluoromethylphenyl) disulfide","","- C14 H6 F6 N2 O4 S2 -","- C14 H6 F6 N2 O4 S2 -","- C56 H24 F24 N8 O16 S8 -","4","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.1578","0.0534","","","","0.1492","","","","","","0.941","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102158","8.8211","0.0018","11.042","0.002","21.258","0.004","101.06","0.03","91.97","0.03","91.07","0.03","2030.3","0.7","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","S-(2-Nitrophenyl) 2-nitrobenzene thiosulfonate","","- C12 H8 N2 O6 S2 -","- C12 H8 N2 O6 S2 -","- C72 H48 N12 O36 S12 -","6","3","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.247","0.0788","","","","0.1892","","","","","","0.917","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102159","13.2352","0.0011","6.6666","0.0007","10.7483","0.0009","90","0.008","90","0.008","90","0.008","948.36","0.15","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- As O5 Rb Ti -","- As O5 Rb2 Ti -","- As8 O40 Rb16 Ti8 -","8","2","OS0048","Streltsov, Victor A.; Nordborg, Jenni; Albertsson, Jörgen","Synchrotron X-ray analysis of RbTiOAsO~4~","Acta Crystallographica Section B","2000","56","5","785","792","10.1107/S0108768100006285","","","0.75","synchrotron_xray_vertical_wiggler","","0.0179","0.0179","","0.0152","","0.0152","","","1.22","","","1.22","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102160","7.8743","0.0004","7.8743","0.0004","5.0417","0.0002","90","","90","","90","","312.61","0.03","","","","","","","","","","","","5","P -4 21 m","P -4 2ab","","","","","- Ca1.74 Co O7 Si2 Sr0.26 -","- Ca1.744 Co O7 Si2 Sr0.256 -","- Ca3.488 Co2 O14 Si4 Sr0.512 -","2","0.25","SN0002","Bagautdinov, B.; Hagiya, K.; Kusaka, K.; Ohmasa, M.; Iishi, K.","Two-dimensional incommensurately modulated structure of (Sr~0.13~Ca~0.87~)~2~CoSi~2~O~7~ crystals","Acta Crystallographica Section B","2000","56","5","811","821","10.1107/S0108768100006716","","","0.71073","MoKα","","0.0701","0.0701","","0.0524","","","","","","2.34","2.34","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102161","7.8177","0.0007","14.943","0.001","9.4845","0.0007","90","","90","","90","","1108","0.1","","","","","","","","","","","","4","C 2 2 21","C 2c 2","20","yttrium oxalate-carbonate","","","- C4 H4 O12 Y2 -","- C4 H4 O12 Y2 -","- C16 H16 O48 Y8 -","4","0.5","AN0567","Bataille, Thierry; Louër, Daniel","Powder and single-crystal X-ray diffraction study of the structure of [Y(H~2~O)]~2~(C~2~O~4~)(CO~3~)~2~","Acta Crystallographica Section B","2000","56","6","998","1002","10.1107/S0108768100010004","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","191101","2020-10-21","18:00:00",""
"2102162","7.8198","0.0005","14.949","0.001","9.4908","0.0005","90","","90","","90","","1109.46","0.12","293","2","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","yttrium oxalate-carbonate","","","- C4 H4 O12 Y2 -","- C4 H4 O12 Y2 -","- C16 H16 O48 Y8 -","4","0.5","AN0567","Bataille, Thierry; Louër, Daniel","Powder and single-crystal X-ray diffraction study of the structure of [Y(H~2~O)]~2~(C~2~O~4~)(CO~3~)~2~","Acta Crystallographica Section B","2000","56","6","998","1002","10.1107/S0108768100010004","","","0.71073","MoKα","","0.093","0.0464","","","0.0817","0.1039","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102163","16.212","0.002","16.212","0.002","13.873","0.002","90","","90","","120","","3157.7","0.7","373","","373","","","","","","","","","3","R -3 m :H","-R 3 2""","166","tris-hydroquinone fullerene","","","- C78 H18 O6 -","- C198 H24 O6 -","- C594 H72 O18 -","3","0.0833333","BK0080","Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto","Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~","Acta Crystallographica Section B","2000","56","6","1003","1010","10.1107/S0108768100007564","","","0.710769","MoKα","","","0.0471","","","","0.0733","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102164","16.177","0.002","16.177","0.002","13.813","0.002","90","","90","","120","","3130.5","0.7","293","","293","","","","","","","","","3","R -3 m :H","-R 3 2""","166","tris-hydroquinone fullerene","","","- C78 H18 O6 -","- C198 H24 O6 -","- C594 H72 O18 -","3","0.0833333","BK0080","Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto","Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~","Acta Crystallographica Section B","2000","56","6","1003","1010","10.1107/S0108768100007564","","","0.710769","MoKα","","","0.0422","","","","0.0565","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102165","16.152","0.002","16.152","0.002","13.75","0.002","90","","90","","120","","3106.6","0.7","200","","200","","","","","","","","","3","R -3 m :H","-R 3 2""","166","tris-hydroquinone fullerene","","","- C78 H18 O6 -","- C198 H24 O6 -","- C594 H72 O18 -","3","0.0833333","BK0080","Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto","Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~","Acta Crystallographica Section B","2000","56","6","1003","1010","10.1107/S0108768100007564","","","0.710769","MoKα","","","0.0322","","","","0.0565","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102166","16.119","0.002","16.119","0.002","13.687","0.002","90","","90","","120","","3079.7","0.7","100","","100","","","","","","","","","3","R -3 m :H","-R 3 2""","166","tris-hydroquinone fullerene","","","- C78 H18 O6 -","- C198 H24 O6 -","- C594 H72 O18 -","3","0.0833333","BK0080","Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto","Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~","Acta Crystallographica Section B","2000","56","6","1003","1010","10.1107/S0108768100007564","","","0.710769","MoKα","","","0.0355","","","","0.0574","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102167","11.929","0.0002","11.7639","0.0002","9.0612","0.0002","90","","103.95","0.001","90","","1234.07","0.04","150","2","150","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","5H, 10H-dithiolo[2,3-b][2,5]benzodithiocine-2-thione [low temperature (150 K) P monoclinic form]","","- C11 H8 S5 -","- C11 H8 S5 -","- C44 H32 S20 -","4","1","BM0027","Chohan, Zahid H.; Harrison, William T. A.; Howie, R. Alan; Milne, Bruce F.; Wardell, James L.","Crystallographic and molecular mechanics investigation of an order‒disorder transition and dimorphism in 5<i>H</i>,10<i>H</i>-dithiolo[2,3-<i>b</i>]-2,5-benzodithiocine-2-thione","Acta Crystallographica Section B","2000","56","6","1011","1017","10.1107/S0108768100010636","","","0.71073","MoKα","","0.0328","0.0278","","","0.0687","0.0712","","","","","","1.051","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102168","12.075","0.008","11.825","0.008","9.063","0.006","90","","102.8","0.05","90","","1261.9","1.5","298","2","298","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","5H,10H-Dithiolo[2,3-b][2,5]benzodithiocine-2-thione (C-centred monoclinic form)","","- C11 H8 S5 -","- C11 H8 S5 -","- C44 H32 S20 -","4","0.5","BM0027","Chohan, Zahid H.; Harrison, William T. A.; Howie, R. Alan; Milne, Bruce F.; Wardell, James L.","Crystallographic and molecular mechanics investigation of an order‒disorder transition and dimorphism in 5<i>H</i>,10<i>H</i>-dithiolo[2,3-<i>b</i>]-2,5-benzodithiocine-2-thione","Acta Crystallographica Section B","2000","56","6","1011","1017","10.1107/S0108768100010636","","","0.71073","MoKα","","0.137","0.0862","","","0.1847","0.2153","","","","","","1.053","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102169","8.5683","0.0002","16.208","0.0004","17.898","0.0004","90","","97.1103","0.0014","90","","2466.47","0.1","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","5H,10H-Dithiolo[2,3-b][2,5]benzodithiocine-2-thione (P monoclinic form)","","- C11 H8 S5 -","- C11 H8 S5 -","- C88 H64 S40 -","8","2","BM0027","Chohan, Zahid H.; Harrison, William T. A.; Howie, R. Alan; Milne, Bruce F.; Wardell, James L.","Crystallographic and molecular mechanics investigation of an order‒disorder transition and dimorphism in 5<i>H</i>,10<i>H</i>-dithiolo[2,3-<i>b</i>]-2,5-benzodithiocine-2-thione","Acta Crystallographica Section B","2000","56","6","1011","1017","10.1107/S0108768100010636","","","0.71073","MoKα","","0.0562","0.0363","","","0.083","0.0918","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102170","6.618","0.003","6.618","0.003","6.019","0.003","90","","90","","90","","263.6","0.2","293","2","293","2","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","","","","- Hf0.01 O24 Si Zr0.99 -","- Hf0.01 O4 Si Zr0.99 -","- Hf0.04 O16 Si4 Zr3.96 -","4","0.125","BM0029","Ríos, Susana; Malcherek, Thomas; Salje, Ekhard K. H.; Domeneghetti, Chiara","Localized defects in radiation-damaged zircon","Acta Crystallographica Section B","2000","56","6","947","952","10.1107/S0108768100008582","","","0.71073","MoKα","","0.0162","0.0157","","","0.0392","0.0395","","","","","","1.204","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102171","14.111","0.006","7.567","0.003","15.338","0.006","90","","99.967","0.01","90","","1613","1.1","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H16 N4 O4 -","- C17 H16 N4 O4 -","- C68 H64 N16 O16 -","4","1","BM0031","Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.","Comparison of the structural motifs of acetoacetanilides and related azo pigments","Acta Crystallographica Section B","2000","56","6","1046","1053","10.1107/S0108768100010946","","","0.6891","synchrotron","","0.1045","0.0659","","","0.1554","0.1663","","","","","","0.998","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102172","8.8636","0.0015","6.605","0.003","9.2381","0.0017","90","","97.804","0.014","90","","535.8","0.3","123","2","123","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C12 H15 N O2 -","- C12 H15 N O2 -","- C24 H30 N2 O4 -","2","0.5","BM0031","Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.","Comparison of the structural motifs of acetoacetanilides and related azo pigments","Acta Crystallographica Section B","2000","56","6","1046","1053","10.1107/S0108768100010946","","","0.71069","MoKα","","0.0467","0.0333","","","0.0915","0.0985","","","","","","1.066","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102173","26.766","0.005","9.3754","0.0018","8.1729","0.0013","90","","90","","90","","2050.9","0.6","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C11 H13 N O2 -","- C11 H13 N O2 -","- C88 H104 N8 O16 -","8","1","BM0031","Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.","Comparison of the structural motifs of acetoacetanilides and related azo pigments","Acta Crystallographica Section B","2000","56","6","1046","1053","10.1107/S0108768100010946","","","0.71069","MoKα","","0.0929","0.0349","","","0.0872","0.1026","","","","","","0.986","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102174","7.3247","0.001","12.108","0.002","10.7479","0.0014","90","","99.357","0.013","90","","940.5","0.2","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H13 N O2 -","- C11 H13 N O2 -","- C44 H52 N4 O8 -","4","1","BM0031","Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.","Comparison of the structural motifs of acetoacetanilides and related azo pigments","Acta Crystallographica Section B","2000","56","6","1046","1053","10.1107/S0108768100010946","","","0.71069","MoKα","","0.1137","0.0428","","","0.1098","0.128","","","","","","1.072","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102175","8.9002","0.0018","9.2388","0.0018","9.6721","0.0019","93.73","0.03","98.73","0.03","114.46","0.03","708.3","0.3","150","","150","","","","","","","","","4","P -1","-P 1","2","","2,3,5,6-tetrafluoro-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol","","- C10 H4 F4 O2 -","- C10 H4 F4 O2 -","- C30 H12 F12 O6 -","3","1.5","BM0033","Madhavi, N. N. L.; Desiraju, Gautam R.; Bilton, Claire; Howard, Judith A. K.; Allen, Frank H.","Crystal engineering in the <i>gem</i>-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-<i>trans</i>-1,4-diethynylcyclohexa-2,5-diene-1,4-diols","Acta Crystallographica Section B","2000","56","6","1063","1070","10.1107/S0108768100011496","","","0.71073","MoKα","","0.0371","0.0336","","","0.0895","0.0928","","","","","","1.031","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102176","16.758","0.002","16.758","0.002","8.865","0.002","90","","90","","90","","2489.6","0.7","150","","150","","","","","","","","","4","I 41/a :2","-I 4ad","88","","2,3,5,6-tetrachloro-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol","","- C10 H4 Cl4 O2 -","- C10 H4 Cl4 O2 -","- C80 H32 Cl32 O16 -","8","0.5","BM0033","Madhavi, N. N. L.; Desiraju, Gautam R.; Bilton, Claire; Howard, Judith A. K.; Allen, Frank H.","Crystal engineering in the <i>gem</i>-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-<i>trans</i>-1,4-diethynylcyclohexa-2,5-diene-1,4-diols","Acta Crystallographica Section B","2000","56","6","1063","1070","10.1107/S0108768100011496","","","0.71073","MoKα","","0.059","0.0489","","","0.116","0.1245","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102177","8.9147","0.0003","12.6402","0.0005","12.6547","0.0005","85.738","0.001","69.625","0.001","72.72","0.01","1275.75","0.11","150","","150","","","","","","","","","4","P -1","-P 1","2","","2,3,5,6-tetrabromo-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol","","- C10 H4 Br4 O2 -","- C10 H4 Br4 O2 -","- C40 H16 Br16 O8 -","4","2","BM0033","Madhavi, N. N. L.; Desiraju, Gautam R.; Bilton, Claire; Howard, Judith A. K.; Allen, Frank H.","Crystal engineering in the <i>gem</i>-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-<i>trans</i>-1,4-diethynylcyclohexa-2,5-diene-1,4-diols","Acta Crystallographica Section B","2000","56","6","1063","1070","10.1107/S0108768100011496","","","0.71073","MoKα","","0.0439","0.0336","","","0.073","0.0781","","","","","","1.148","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102178","6.8286","0.0014","8.2407","0.0016","12.658","0.003","106.73","0.03","98.71","0.03","101.39","0.03","652","0.3","150","","150","","","","","","","","","3","P -1","-P 1","2","","","","- C17 H16 O -","- C17 H16 O -","- C34 H32 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","","0.71073","MoKα","","0.0634","0.0478","","","0.1199","0.1317","","","","","","1.033","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102179","5.7082","0.0001","11.3645","0.0002","11.5167","0.0001","117.268","0.001","99.257","0.001","96.726","0.001","639.735","0.019","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 Cl2 O -","- C15 H10 Cl2 O -","- C30 H20 Cl4 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","","0.71073","MoKα","","0.0431","0.0378","","","0.0987","0.1043","","","","","","1.11","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102180","5.728","0.0001","11.362","0.0002","11.521","0.0001","117.24","0.001","99.25","0.001","96.86","0.001","641.866","0.019","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 Cl2 O -","- C15 H10 Cl2 O -","- C30 H20 Cl4 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","neutron","","neutron","","0.0668","0.0668","","","0.1281","0.1281","","","","","","5.444","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102181","5.7906","0.0012","11.325","0.002","11.907","0.002","115.67","0.03","99.43","0.03","97.91","0.03","674.9","0.3","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 Br2 O -","- C15 H10 Br2 O -","- C30 H20 Br4 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","","0.71073","MoKα","","0.0367","0.0276","","","0.0691","0.0718","","","","","","1.071","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102182","5.6413","0.0003","10.2599","0.0005","17.3238","0.0009","100.45","0.002","97.79","0.002","95.477","0.002","969.51","0.09","150","","150","","","","","","","","","3","P -1","-P 1","2","","","","- C27 H20 O -","- C27 H15 O -","- C54 H30 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","","0.71073","MoKα","","0.1171","0.0759","","","0.2025","0.2336","","","","","","1.038","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102183","15.25","0.002","15.25","0.002","6.8149","0.0014","90","","90","","120","","1372.6","0.4","150","2","150","2","","","","","","","","6","P 63","P 6c","173","","2,4,6-tris-(4-chlorophenoxy)-1,3,5-triazine tribromobenzene","","- C27 H15 Br3 Cl3 N3 O3 -","- C27 H15 Br3 Cl3 N3 O3 -","- C54 H30 Br6 Cl6 N6 O6 -","2","0.333333","BM0035","Broder, Charlotte K.; Howard, Judith A. K.; Keen, David A.; Wilson, Chick C.; Allen, Frank H.; Jetti, Ram K. R.; Nangia, Ashwini; Desiraju, Gautam R.","Halogen trimer synthons in crystal engineering: low-temperature X-ray and neutron diffraction study of the 1:1 complex of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene","Acta Crystallographica Section B","2000","56","6","1080","1084","10.1107/S0108768100011551","","","0.71073","MoKα","","0.0328","0.0267","","","0.0623","0.0642","","","","","","1.037","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102184","15.166","0.006","15.166","0.006","6.743","0.002","90","","90","","120","","1343.2","0.9","100","5","100","5","","","","","","","","6","P 63","P 6c","173","","","","- C27 H15 Br3 Cl3 N3 O3 -","- C27 H15 Br3 Cl3 N3 O3 -","- C54 H30 Br6 Cl6 N6 O6 -","2","0.333333","BM0035","Broder, Charlotte K.; Howard, Judith A. K.; Keen, David A.; Wilson, Chick C.; Allen, Frank H.; Jetti, Ram K. R.; Nangia, Ashwini; Desiraju, Gautam R.","Halogen trimer synthons in crystal engineering: low-temperature X-ray and neutron diffraction study of the 1:1 complex of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene","Acta Crystallographica Section B","2000","56","6","1080","1084","10.1107/S0108768100011551","","neutron","","neutron","","0.0834","0.0834","","","0.2121","0.2121","","","","","","1.23","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102185","6.6158","0.0002","6.6604","0.0002","12.0551","0.0004","94.373","0.002","90.836","0.002","91.512","0.002","529.39","0.03","293","2","293","2","","","","","","","hydrothermal synthesis, 0.10 GPa, 1008 K","3","P -1","-P 1","2","dysprosium disilicate","dysprosium disilicate","","- Dy2 O7 Si2 -","- Dy2 O7 Si2 -","- Dy8 O28 Si8 -","4","2","BR0099","Fleet, Michael E.; Liu, Xiaoyang","Structure and complex twinning of dysprosium disilicate (Dy~2~Si~2~O~7~), Type B","Acta Crystallographica Section B","2000","56","6","940","946","10.1107/S0108768100008545","","","0.70926","MoKα","","0.1313","0.0325","","0.0407","","0.0407","","","","","","0.978","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102186","11.079","0.002","11.262","0.001","12.195","0.002","64.843","0.01","76.119","0.01","66.059","0.01","1254.6","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","hexa(thiourea)dicopper(I) sulphate monohydrate","","- C12 H52 Cu4 N24 O10 S14 -","- C12 H52 Cu4 N24 O10 S14 -","- C12 H52 Cu4 N24 O10 S14 -","1","0.5","CA0005","Piro, O. E.; Piatti, R. C. V.; Bolzán, A. E.; Salvarezza, R. C.; Arvia, A. J.","X-ray diffraction study of copper(I) thiourea complexes formed in sulfate-containing acid solutions","Acta Crystallographica Section B","2000","56","6","993","997","10.1107/S0108768100008028","","","0.71073","MoKα","","0.0305","0.0255","","0.0676","0.0646","","","","1.08","1.094","1.094","","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2102187","11.5945","0.0003","12.2912","0.0004","7.8944","0.0002","90","","90.018","0.001","90","","1125.03","0.05","90","2","90","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","","0.71073","MoKα","","0.0412","0.0348","","0.085","","0.0787","","","1.158","","","1.117","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102188","11.5972","0.0002","12.2873","0.0002","7.8877","0.0001","90","","90.021","0.001","90","","1123.98","0.03","100","2","100","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","","0.71073","MoKα","","0.1245","0.0763","","0.0814","","0.0745","","","2.382","","","2.846","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102189","11.7304","0.0004","12.3278","0.0002","7.8844","0.0002","90","","90.173","0.002","90","","1140.16","0.05","200","2","200","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","","0.71073","MoKα","","0.0636","0.0463","","0.0743","","0.0678","","","1.668","","","1.721","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102190","11.8751","0.0005","12.3735","0.0005","7.8876","0.0003","90","","90.412","0.002","90","","1158.95","0.08","290","2","290","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","","0.71073","MoKα","","0.0826","0.0514","","0.1106","","0.0886","","","1.305","","","1.297","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102191","11.571","0.002","12.258","0.003","7.868","0.002","90","","90.11","0.03","90","","1116","0.4","100","2","100","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","neutron","","PulsedneutronsatISIS,UK","","0.0737","0.0731","","0.1073","","0.0832","","","4.016","","","4.016","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102192","14.3179","0.0004","7.1112","0.0002","10.1023","0.0003","90","","90","","90","","1028.59","0.05","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- Cu7 P Se6 -","- Cu7 P Se6 -","- Cu28 P4 Se24 -","4","1","LC0028","Gaudin, E.; Petricek, V.; Boucher, F.; Taulelle, F.; Evain, M.","Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) argyrodite-type ionic conductors. III. α-Cu~7~PSe~6~","Acta Crystallographica Section B","2000","56","6","972","979","10.1107/S0108768100010260","","x-ray","0.71073","MoKα","","0.2954","0.0466","","","0.0486","0.0804","","","","0.62","0.62","1.06","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2102193","10.356","0.004","10.35","0.002","10.353","0.006","90","","90","","90.04","0.03","1109.7","0.8","121","","","","","","","","","","","4","P 1 1 21","P 2c","4","","","","- Cd2 O12 S3 Tl2 -","- Cd2 O12 S3 Tl2 -","- Cd8 O48 S12 Tl8 -","4","2","NA0103","Guelylah, A.; Madariaga, G.; Morgenroth, W.; Aroyo, M. I.; Breczewski, T.; Bocanegra, E. H.","X-ray structure determination of the monoclinic (121K) and orthorhombic (85K) phases of langbeinite-type dithallium dicadmium sulfate","Acta Crystallographica Section B","2000","56","6","921","935","10.1107/S0108768100009514","","x-ray","0.5502","Synchrotron","","0.0442","0.0442","","0.0639","","0.0639","","","13.78","","","13.78","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102194","10.327","0.003","10.345","0.004","10.406","0.005","90","","90","","90","","1111.7","0.8","85","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- Cd2 O12 S3 Tl2 -","- Cd2 O12 S3 Tl2 -","- Cd8 O48 S12 Tl8 -","4","1","NA0103","Guelylah, A.; Madariaga, G.; Morgenroth, W.; Aroyo, M. I.; Breczewski, T.; Bocanegra, E. H.","X-ray structure determination of the monoclinic (121K) and orthorhombic (85K) phases of langbeinite-type dithallium dicadmium sulfate","Acta Crystallographica Section B","2000","56","6","921","935","10.1107/S0108768100009514","","x-ray","0.71073","MoKα","","0.0888","0.0573","","0.0804","","0.0602","","","1.94","","","2.33","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102195","8.7336","0.0003","10.9388","0.0003","11.0284","0.0003","114.58","0.0017","91.966","0.0018","111.674","0.0018","868.09","0.05","150","2","150","2","","","","","","","Synthesised by authors, see text","4","P -1","-P 1","2","","meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane‒3,5- dinitrobenzoic acid(1/2)","","- C30 H44 N8 O12 -","- C30 H44 N8 O12 -","- C30 H44 N8 O12 -","1","0.5","NA0108","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions","Acta Crystallographica Section B","2000","56","6","1054","1062","10.1107/S0108768100008302","","","0.71073","MoKα","","0.0756","0.049","","","0.1167","0.1329","","","","","","1.071","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102196","11.876","0.0005","13.8395","0.0006","15.8571","0.0007","90","","90","","90","","2606.2","0.2","100","2","100","2","","","","","","","Synthesised by authors, see text","4","P 21 21 21","P 2ac 2ab","19","","meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane‒5- hydroxyisophthalic acid‒water (1/1/1)","","- C24 H44 N4 O6 -","- C24 H44 N4 O6 -","- C96 H176 N16 O24 -","4","1","NA0108","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions","Acta Crystallographica Section B","2000","56","6","1054","1062","10.1107/S0108768100008302","","","0.71073","MoKα","","0.075","0.0579","","","0.1169","0.1243","","","","","","1.044","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102197","16.0262","0.0004","11.6461","0.0003","15.7907","0.0003","90","","118.652","0.0012","90","","2586.33","0.11","100","2","100","2","","","","","","","Synthesised by authors, see text","4","P 1 21/c 1","-P 2ybc","14","","racemic-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane‒5- hydroxyisophthalic acid‒water (1/1/1)","","- C24 H44 N4 O6 -","- C24 H44 N4 O6 -","- C96 H176 N16 O24 -","4","1","NA0108","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions","Acta Crystallographica Section B","2000","56","6","1054","1062","10.1107/S0108768100008302","","","0.71073","MoKα","","0.0661","0.0485","","","0.116","0.1257","","","","","","1.017","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102198","57.368","0.001","22.783","0.001","5.6945","0.0005","90","","90","","90","","7442.8","0.7","293","","293","","","","","","","","","3","I b a 2","I 2 -2c","45","","","","- C35 H66 O6 -","- C35 H66 O6 -","- C280 H528 O48 -","8","1","NA0109","Van Langevelde, Arjen; Van Malssen, Kees; Driessen, René; Goubitz, Kees; Hollander, Frank; Peschar, René; Zwart, Peter; Schenk, Henk","Structure of C~<i>n~</i>C~<i>n~+2</i>C~<i>n~</i>-type (<i>n</i> = even) β'-triacylglycerols","Acta Crystallographica Section B","2000","56","6","1103","1111","10.1107/S0108768100009927","","","0.5061","synchrotron","","0.312","0.175","","0.323","","0.165","","","1.547","","","1.163","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102199","76.21","0.04","22.63","0.01","5.673","0.002","90","","90","","90","","9784","8","295","","295","2","","","","","","","","3","I b a 2","I 2 -2c","45","","","","- C47 H90 O6 -","- C47 H90 O6 -","- C376 H720 O48 -","8","1","NA0109","Van Langevelde, Arjen; Van Malssen, Kees; Driessen, René; Goubitz, Kees; Hollander, Frank; Peschar, René; Zwart, Peter; Schenk, Henk","Structure of C~<i>n~</i>C~<i>n~+2</i>C~<i>n~</i>-type (<i>n</i> = even) β'-triacylglycerols","Acta Crystallographica Section B","2000","56","6","1103","1111","10.1107/S0108768100009927","powder diffraction","","0.650515","","","","","","","","","7.4","5.7","2.92","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2102200","12.287","0.006","7.511","0.003","10.775","0.005","90","","112.542","0.014","90","","918.4","0.7","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca2 H8 O11 P2 -","- Ca2 O11 P2 -","- Ca8 O44 P8 -","4","1","OS0054","Balić-Zunić, Tonci; Christoffersen, Margaret R.; Christoffersen, Jørgen","Structure of the β form of calcium pyrophosphate tetrahydrate","Acta Crystallographica Section B","2000","56","6","953","958","10.1107/S0108768100009447","","","0.71073","MoKα","","0.1751","0.0695","","","0.1344","0.1651","","","","","","0.874","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102201","5.8838","0.0011","16.0925","0.0019","14.929","0.002","90","","95.547","0.015","90","","1406.9","0.4","122","0.5","122","0.5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","dihydroxy phenylselenonium 4-methylphenyl sulfonate","","- C13 H14 O5 S Se -","- C13 H14 O5 S Se -","- C52 H56 O20 S4 Se4 -","4","1","OS0057","Sørensen, Henning Osholm; Stuhr-Hansen, Nicolai; Henriksen, Lars; Larsen, Sine","Structural characterization of protonated benzeneseleninic acid, the dihydroxyselenonium ion","Acta Crystallographica Section B","2000","56","6","1029","1034","10.1107/S0108768100010697","","","1.54184","CuKα","","0.0276","0.0269","","","0.075","0.0752","","","","","","2.386","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102202","40.641","0.005","22.268","0.003","5.7881","0.0013","90","","90","","90","","5238.2","1.5","122","0.5","122","0.5","","","","","","","","5","F d d 2","F 2 -2d","43","","dihydroxy phenylselenonium benzene sulfonate","","- C12 H12 O5 S Se -","- C12 H10 O5 S Se -","- C192 H160 O80 S16 Se16 -","16","1","OS0057","Sørensen, Henning Osholm; Stuhr-Hansen, Nicolai; Henriksen, Lars; Larsen, Sine","Structural characterization of protonated benzeneseleninic acid, the dihydroxyselenonium ion","Acta Crystallographica Section B","2000","56","6","1029","1034","10.1107/S0108768100010697","","","1.54184","CuKα","","0.0772","0.0737","","","0.1416","0.1425","","","","","","5.839","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102203","12.786","0.002","6.3927","0.0008","10.5585","0.0009","90","","90","","90","","863.02","0.19","293","1","293","1","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- Cr0.05 K0.87 O5 P Sr0.06 Ti0.95 -","- Cr0.0485 K0.8695 O5 P Sr0.058 Ti0.9515 -","- Cr0.388 K6.956 O40 P8 Sr0.464 Ti7.612 -","8","2","OS0060","Norberg, Stefan T.; Streltsov, Victor A.; Svensson, Göran; Albertsson, Jörgen","Dopant positions in strontium/chromium- and barium-doped KTP, determined with synchrotron X-radiation","Acta Crystallographica Section B","2000","56","6","980","987","10.1107/S0108768100012866","","","0.75","synchrotronx-rayverticalwiggler","","0.028","0.028","","0.032","","0.032","","","2.493","","","2.493","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102204","12.851","0.006","6.418","0.003","10.62","0.005","90","","90","","90","","875.9","0.7","120","1","120","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- Ba0.06 K0.88 O5 P Ti -","- Ba0.0615 K0.8775 O5 P Ti -","- Ba0.492 K7.02 O40 P8 Ti8 -","8","2","OS0060","Norberg, Stefan T.; Streltsov, Victor A.; Svensson, Göran; Albertsson, Jörgen","Dopant positions in strontium/chromium- and barium-doped KTP, determined with synchrotron X-radiation","Acta Crystallographica Section B","2000","56","6","980","987","10.1107/S0108768100012866","","","0.75","synchrotronx-rayverticalwiggler","","0.033","0.031","","0.051","","0.045","","","3.34","","","2.97","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102205","7.5866","0.0002","8.9294","0.0002","13.4851","0.0003","95.762","0.001","106.263","0.001","101.386","0.001","847.87","0.04","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","diethylstilbestrol acetonitrile solvate (1/1)","","- C20 H23 N O2 -","- C20 H23 N O2 -","- C40 H46 N2 O4 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0734","0.0512","","","0.1385","0.16","","","","","","1.065","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102206","7.8841","0.0005","9.1401","0.0005","13.6505","0.0008","90.975","0.002","105.924","0.002","100.892","0.002","926.41","0.1","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","diethylstilbestrol dimethylsulfoxide solvate (1/1)","","- C20 H26 O3 S -","- C20 H26 O3 S -","- C40 H52 O6 S2 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0507","0.0404","","","0.111","0.1214","","","","","","1.065","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102207","7.6393","0.0001","9.9833","0.0003","13.3161","0.0001","91.883","0.002","104.036","0.001","104.311","0.001","950","0.03","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","diethylstilbestrol N,N-dimethylformamide solvate (1/1)","","- C21 H27 N O3 -","- C21 H27 N O3 -","- C42 H54 N2 O6 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0605","0.0468","","","0.1334","0.1467","","","","","","1.035","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102208","9.6266","0.0015","13.662","0.002","15.365","0.002","69.979","0.002","77.853","0.002","83.927","0.003","1854.9","0.5","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol acetone solvate (1/1)","","- C21 H26 O3 -","- C21 H26 O3 -","- C84 H104 O12 -","4","2","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0902","0.0527","","","0.1125","0.1336","","","","","","1.042","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102209","5.6981","0.0002","21.1274","0.0007","16.0891","0.0006","90","","90.914","0.002","90","","1936.66","0.12","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethylstilbestrol 2-propanol solvate (1/1)","","- C21 H28 O3 -","- C21 H28 O3 -","- C84 H112 O12 -","4","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0655","0.0491","","","0.1234","0.1346","","","","","","1.044","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102210","6.2717","0.0006","7.433","0.0008","20.364","0.002","85.14","0.002","85.031","0.002","82.626","0.002","935.32","0.16","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol tert-butanol solvate (1/4)","","- C34 H60 O6 -","- C33.984 H59.964 O5.996 -","- C33.984 H59.964 O5.996 -","1","0.5","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0734","0.0572","","","0.1491","0.1648","","","","","","1.046","","","warnings","has coordinates,has disorder","249446","2020-10-21","18:00:00",""
"2102211","7.7092","0.0004","8.932","0.0005","15.3466","0.0008","93.797","0.002","100.629","0.002","98.866","0.002","1021.32","0.09","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol etanol solvate dihydrate (1/1/2)","","- C20 H30 O5 -","- C19.994 H29.985 O4.997 -","- C39.988 H59.97 O9.994 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0626","0.0463","","","0.1344","0.1465","","","","","","1.027","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102212","7.7102","0.0002","8.9295","0.0002","15.4299","0.0003","94.337","0.001","100.071","0.001","98.291","0.001","1029.46","0.04","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol 1-propanol solvate dihydrate (1/1/2)","","- C21 H32 O5 -","- C21.006 H32.014 O5 -","- C42.012 H64.028 O10 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0584","0.0418","","","0.1101","0.1219","","","","","","1.048","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102213","7.5712","0.0006","9.1543","0.0007","13.5964","0.001","73.691","0.003","75.46","0.003","80.517","0.003","870.95","0.12","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol methanol solvate hydrate (1/1/0.79)","","- C19 H25.58 O3.79 -","- C19.001 H24.301 O3.799 -","- C38.002 H48.602 O7.598 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0767","0.0618","","","0.1692","0.1875","","","","","","1.047","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102214","4.988","0.003","4.988","0.003","9.997","0.007","90","","90","","120","","215.4","0.2","298","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- D K S -","- D K S -","- D3 K3 S3 -","3","0.0833333","SN0007","Haarmann, Frank; Jacobs, Herbert; Reehuis, Manfred; Loose, Anja","Anharmonicity of potentials of atoms in potassium hydrogensulfide (KDS) determined by neutron single-crystal diffraction","Acta Crystallographica Section B","2000","56","6","988","992","10.1107/S0108768100011952","","neutron","0.912","neutron","","","0.0582","","","0.0293","0.0309","","","2.24","","","1.76","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102215","14.027","0.001","14.027","0.001","7.088","0.001","90","","90","","120","","1207.8","0.2","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C36 H54 N18 O18 -","6","0.333333","BK5003","Fridman, Natalya; Kapon, Moshe; Sheynin, Yana; Kaftory, Menahem","Different packing in three polymorphs of 2,4,6-trimethoxy-1,3,5-triazine","Acta Crystallographica Section B","2004","60","1","97","102","10.1107/S0108768103026284","","","0.71073","MoKα","","0.0379","0.032","","","0.0801","0.0818","","","","","","1.117","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102216","8.4484","0.0008","8.4322","0.0008","19.404","0.002","90","","90.539","0.007","90","","1382.3","0.2","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C20 Cl2 Fe N12 O8 -","- C20 H16 Cl2 Fe N12 O8 -","- C40 H32 Cl4 Fe2 N24 O16 -","2","1","BM5003","Money, Victoria A.; Radosavljevic Evans, Ivana; Elhaïk, Jerome; Halcrow, Malcolm A.; Howard, Judith A. K.","An X-ray powder diffraction study of the spin-crossover transition and structure of bis(2,6-dipyrazol-1-ylpyrazine)iron(II) perchlorate","Acta Crystallographica Section B","2004","60","1","41","45","10.1107/S0108768103027897","","","","","","","","","","","","","","3.58","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102217","10.1367","0.0003","10.1367","0.0003","11.705","0.0003","90","","90","","120","","1041.59","0.05","","","","","","","","","","","","3","P -3 1 c","-P 3 2c","163","","","","?","- Mo12 O48 Zr6 -","- Mo12 O48 Zr6 -","","","BM5004","Simon Allen; Rebecca Ward; Matthew Hampson; Richard K B Gover; John S O Evans","Structures and phase transitions of trigonal ZrMo~2~O~8~ and HfMo~2~O~8~","Acta Crystallographica Section B","2004","60","1","32","40","10.1107/S0108768103025138","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102218","10.1043","0.0003","10.1043","0.0003","11.732","0.0003","90","","90","","120","","1037.33","0.05","","","","","","","","","","","","3","P -3 1 c","-P 3 2c","163","","","","?","- Hf6 Mo12 O48 -","- Hf6 Mo12 O48 -","","","BM5004","Simon Allen; Rebecca Ward; Matthew Hampson; Richard K B Gover; John S O Evans","Structures and phase transitions of trigonal ZrMo~2~O~8~ and HfMo~2~O~8~","Acta Crystallographica Section B","2004","60","1","32","40","10.1107/S0108768103025138","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102219","5.846","0.0003","5.846","0.0003","5.9941","0.0003","90","","90","","120","","177.408","0.016","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","","","?","- Mo2 O8 Zr -","- Mo2 O8 Zr -","","","BM5004","Simon Allen; Rebecca Ward; Matthew Hampson; Richard K B Gover; John S O Evans","Structures and phase transitions of trigonal ZrMo~2~O~8~ and HfMo~2~O~8~","Acta Crystallographica Section B","2004","60","1","32","40","10.1107/S0108768103025138","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102220","12.1473","0.0004","9.8811","0.0003","11.4068","0.0003","90","","96.649","0.0001","90","","1359.93","0.07","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","2-Amino-4,6-bis(piperidino)pyrimidine","","- C14 H23 N5 -","- C14 H23 N5 -","- C56 H92 N20 -","4","1","NA5007","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Low, John N.; Glidewell, Christopher","Symmetrically 4,6-disubstituted 2-aminopyrimidines and 2-amino-5-nitrosopyrimidines: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2004","60","1","76","89","10.1107/S0108768103024856","","","0.71073","MoKα","","0.0776","0.0494","","","0.1142","0.1281","","","","","","1.024","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102221","11.3545","0.0003","12.7528","0.0004","16.9511","0.0006","70.038","0.001","73.206","0.001","79.626","0.001","2199.62","0.12","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2-Amino-4,6-bis(3-pyridylmethoxy)pyrimidine","","- C16 H15 N5 O2 -","- C16 H15 N5 O2 -","- C96 H90 N30 O12 -","6","3","NA5007","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Low, John N.; Glidewell, Christopher","Symmetrically 4,6-disubstituted 2-aminopyrimidines and 2-amino-5-nitrosopyrimidines: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2004","60","1","76","89","10.1107/S0108768103024856","","","0.71073","MoKα","","0.1668","0.0583","","","0.114","0.148","","","","","","0.899","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102222","13.0037","0.0004","9.113","0.0003","12.4892","0.0003","90","","112.34","0.0012","90","","1368.92","0.07","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-4,6-bis(morpholino)-5-nitrosopirimidine","","- C12 H18 N6 O3 -","- C12 H18 N6 O3 -","- C48 H72 N24 O12 -","4","1","NA5007","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Low, John N.; Glidewell, Christopher","Symmetrically 4,6-disubstituted 2-aminopyrimidines and 2-amino-5-nitrosopyrimidines: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2004","60","1","76","89","10.1107/S0108768103024856","","","0.71073","MoKα","","0.0603","0.0426","","","0.1053","0.1141","","","","","","1.038","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102223","12.9416","0.0001","6.6816","0.0003","20.0033","0.0005","90","","113.302","0.0012","90","","1588.61","0.08","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-4,6-bis(benzylamino)-5-nitrosopyrimidine","","- C18 H18 N6 O -","- C18 H18 N6 O -","- C72 H72 N24 O4 -","4","1","NA5007","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Low, John N.; Glidewell, Christopher","Symmetrically 4,6-disubstituted 2-aminopyrimidines and 2-amino-5-nitrosopyrimidines: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2004","60","1","76","89","10.1107/S0108768103024856","","","0.71073","MoKα","","0.0799","0.0455","","","0.1059","0.1195","","","","","","1.013","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102224","6.881","0.002","9.14","0.003","24.4636","0.001","90","","90","","90","","1538.6","0.7","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2-Amino-5-nitroso-4,6-bis(3-pyridylmethoxy)pyrimidine","","- C16 H14 N6 O3 -","- C16 H14 N6 O3 -","- C64 H56 N24 O12 -","4","1","NA5007","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Low, John N.; Glidewell, Christopher","Symmetrically 4,6-disubstituted 2-aminopyrimidines and 2-amino-5-nitrosopyrimidines: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2004","60","1","76","89","10.1107/S0108768103024856","","","0.71073","MoKα","","0.0922","0.0487","","","0.0882","0.1003","","","","","","1.004","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102225","9.6487","0.0001","14.8594","0.0002","7.3497","0.0002","90","","101.097","0.001","90","","1034.05","0.03","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-4,6-bis(2-hydroxyethylamino)-5-nitrosopyrimidine","","- C8 H14 N6 O3 -","- C8 H14 N6 O3 -","- C32 H56 N24 O12 -","4","1","NA5007","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Low, John N.; Glidewell, Christopher","Symmetrically 4,6-disubstituted 2-aminopyrimidines and 2-amino-5-nitrosopyrimidines: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2004","60","1","76","89","10.1107/S0108768103024856","","","0.71073","MoKα","","0.078","0.0656","","","0.169","0.1804","","","","","","1.039","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102226","8.8604","0.0002","6.8025","0.0001","27.8239","0.0006","90","","91.044","0.001","90","","1676.75","0.06","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Cyclam/adamantane-1-carboxylic acid/water (1/2/4)","","- C32 H64 N4 O8 -","- C32 H64 N4 O8 -","- C64 H128 N8 O16 -","2","0.5","NA5008","Zakaria, Choudhury M.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Adducts of 1,4,8,11-tetraazacyclotetradecane with carboxylic acids: hydrogen-bonded supramolecular structures in two or three dimensions","Acta Crystallographica Section B","2004","60","1","65","75","10.1107/S0108768103026739","","","0.71073","MoKα","","0.0646","0.0453","","","0.1128","0.124","","","","","","1.045","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102227","19.6462","0.0008","9.0374","0.0004","15.2051","0.0007","90","","94.127","0.002","90","","2692.7","0.2","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Cyclam/4-aminobenzoic acid/water (1/2/1)","","- C24 H40 N6 O5 -","- C24 H40 N6 O5 -","- C96 H160 N24 O20 -","4","0.5","NA5008","Zakaria, Choudhury M.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Adducts of 1,4,8,11-tetraazacyclotetradecane with carboxylic acids: hydrogen-bonded supramolecular structures in two or three dimensions","Acta Crystallographica Section B","2004","60","1","65","75","10.1107/S0108768103026739","","","0.71073","MoKα","","0.075","0.0473","","","0.1042","0.1172","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102228","9.149","0.0002","12.8557","0.0004","12.4022","0.0004","90","","113.854","0.0019","90","","1334.1","0.07","150","2","150","2","","","","","","","","4","P 1 c 1","P -2yc","7","","Cyclam/3-hydroxybenzoic acid/water (1/2/2)","","- C24 H40 N4 O8 -","- C24 H40 N4 O8 -","- C48 H80 N8 O16 -","2","1","NA5008","Zakaria, Choudhury M.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Adducts of 1,4,8,11-tetraazacyclotetradecane with carboxylic acids: hydrogen-bonded supramolecular structures in two or three dimensions","Acta Crystallographica Section B","2004","60","1","65","75","10.1107/S0108768103026739","","","0.71073","MoKα","","0.0459","0.0373","","","0.0981","0.1054","","","","","","0.964","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102229","9.7666","0.0003","13.9931","0.0006","15.9476","0.0006","90","","102.28","0.002","90","","2129.61","0.14","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Cyclam/5-hydroxyisophthalic acid/methanol (1/1/1)","","- C19 H34 N4 O6 -","- C19 H34 N4 O6 -","- C76 H136 N16 O24 -","4","1","NA5008","Zakaria, Choudhury M.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Adducts of 1,4,8,11-tetraazacyclotetradecane with carboxylic acids: hydrogen-bonded supramolecular structures in two or three dimensions","Acta Crystallographica Section B","2004","60","1","65","75","10.1107/S0108768103026739","","","0.71073","MoKα","","0.1093","0.0613","","","0.1601","0.1929","","","","","","1.053","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102230","7.454","0.0007","7.6148","0.0011","12.5939","0.0017","95.85","0.006","97.04","0.008","110.038","0.008","658.52","0.15","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H32 Ca N10 O16 -","- C14 H32 Ca N10 O16 -","- C14 H32 Ca N10 O16 -","1","0.5","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.1647","0.0566","","","0.1128","0.1496","","","","","","0.903","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102231","24.9613","0.0004","6.9157","0.0001","14.6427","0.0002","90","","93.149","0.001","90","","2523.88","0.06","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H28 Ba N10 O14 -","- C14 H28 Ba N10 O14 -","- C56 H112 Ba4 N40 O56 -","4","1","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.0828","0.0784","","","0.2058","0.2076","","","","","","1.187","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102232","30.2259","0.0011","6.4043","0.0002","7.3667","0.0003","90","","94.61","0.002","90","","1421.4","0.09","120","2","120","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C18 H36 Ca N10 O16 -","- C18 H36 Ca N10 O16 -","- C36 H72 Ca2 N20 O32 -","2","0.5","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.0785","0.0485","","","0.0872","0.096","","","","","","1.025","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102233","30.642","0.0005","6.4888","0.0001","7.3733","0.0001","90","","94.4319","0.0009","90","","1461.65","0.04","120","2","120","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C18 H36 N10 O16 Sr -","- C18 H36 N10 O16 Sr -","- C36 H72 N20 O32 Sr2 -","2","0.5","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.0282","0.0279","","","0.0688","0.069","","","","","","1.044","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102234","7.1387","0.0002","7.4974","0.0002","13.5644","0.0004","99.504","0.0009","94.308","0.001","99.6","0.0016","702.05","0.03","120","2","120","2","","","","","","","","5","P 1","P 1","1","","","","- C16 H33.592 Ba N10 O17 -","- C16 H33.592 Ba N10 O17 -","- C16 H33.592 Ba N10 O17 -","1","1","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.0311","0.0303","","","0.0698","0.0749","","","","","","1.014","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102235","12.9517","0.0003","7.702","0.0002","26.5416","0.0007","90","","97.277","0.0012","90","","2626.3","0.11","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H30 N12 O14 Sr -","- C18 H30 N12 O14 Sr -","- C72 H120 N48 O56 Sr4 -","4","0.5","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.0681","0.0486","","","0.126","0.1344","","","","","","1.045","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102236","13.3918","0.0003","7.4669","0.0002","28.8211","0.0007","90","","103.131","0.001","90","","2806.62","0.12","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) glycylglycinato] diaquabariuium:","","- C18 H30 Ba N12 O14 -","- C18 H30 Ba N12 O14 -","- C72 H120 Ba4 N48 O56 -","4","0.5","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.0382","0.0336","","","0.0834","0.0847","","","","","","1.236","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102237","7.5557","0.0003","13.9726","0.0006","29.4179","0.0012","90","","91.803","0.002","90","","3104.2","0.2","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C40 H80.246 Ca2 N20 O28.123 -","- C40 H80 Ca2 N20 O28.123 -","- C80 H160 Ca4 N40 O56.246 -","2","1","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.0402","0.0366","","","0.0832","0.0845","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102238","21.6978","0.0002","21.6978","0.0002","7.4057","0.0001","90","","90","","90","","3486.56","0.07","120","2","120","2","","","","","","","","6","P 43","P 4cw","78","","","","- C20 H42 Ba N10 O15 S2 -","- C20 H42 Ba N10 O15 S2 -","- C80 H168 Ba4 N40 O60 S8 -","4","1","NA5011","Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher","Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding","Acta Crystallographica Section B","2004","60","1","46","64","10.1107/S0108768103029136","","","0.71073","MoKα","","0.0393","0.0359","","","0.0864","0.0885","","","","","","1.048","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102239","12.562","0.009","16.156","0.005","21.086","0.008","90","","90","0.003","90","","4279","4","293","2","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N,N'-monotiooxalyl-bis(L-leucine methyl ester)","","- C16 H28 N2 O5 S -","- C16 H28 N2 O5 S -","- C128 H224 N16 O40 S8 -","8","2","SN0036","Kojić-Prodić, Biserka; Perić, Berislav; Zoran Štefanić; Anton Meden; Makarević, Janja; Jokić, Milan; Žinić, Mladen","Supramolecular assembling using synthons with NH—CO(S)—CS—NH and NH—CO—CO—NH functionalities: crystal structures of (<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-monothiooxalyldileucine methyl ester and its dithio analogue","Acta Crystallographica Section B","2004","60","1","90","96","10.1107/S0108768103029173","","","1.54128","CuKα","","","0.0599","","","","0.174","","","","","","1.01","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102240","11.3877","0.0004","11.3877","0.0004","15.9829","0.0006","90","","90","","90","","2072.66","0.13","293","2","","","","","","","","","","5","P 41","P 4w","76","","N,N'-ditiooxalyl-bis(L-leucine methyl ester)","","- C16 H28 N2 O4 S2 -","- C16 H28 N2 O4 S2 -","- C64 H112 N8 O16 S8 -","4","1","SN0036","Kojić-Prodić, Biserka; Perić, Berislav; Zoran Štefanić; Anton Meden; Makarević, Janja; Jokić, Milan; Žinić, Mladen","Supramolecular assembling using synthons with NH—CO(S)—CS—NH and NH—CO—CO—NH functionalities: crystal structures of (<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-monothiooxalyldileucine methyl ester and its dithio analogue","Acta Crystallographica Section B","2004","60","1","90","96","10.1107/S0108768103029173","","","0.71069","MoKα","","","0.0381","","","","0.1115","","","","","","1.098","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102241","6.614","0.003","18.552","0.007","10.377","0.004","90","","107.47","0.03","90","","1214.6","0.9","291","1","291","1","","","","","","","","4","","","","quininium (R)-mandelate","6'-methoxy (8,9R)-cinchonan-9-ol","","- C28 H32 N2 O5 -","","","2","","SN5002","Schönleber, Andreas; Chapuis, Gervais","Quininium (<i>R</i>)-mandelate, a structure with large <i>Z</i>' described as an incommensurately modulated structure in (3+1)-dimensional superspace","Acta Crystallographica Section B","2004","60","1","108","120","10.1107/S0108768103027605","","","0.71069","MoKα","","0.1604","0.0742","","","0.0721","0.0794","","","","","","1.25","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102242","13.799","0.0006","5.6915","0.0002","9.4197","0.0004","90","","102.356","0.004","90","","722.66","0.05","298","","298","","100","","","","","","","3","C 1 2/c 1","-C 2yc","15","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","0.97","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102243","13.7854","0.0012","5.6547","0.0006","9.4204","0.0009","90","","102.497","0.01","90","","716.94","0.12","298","","","","288000","","","","","","","3","C 1 2/c 1","-C 2yc","15","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102244","2.9005","0.0008","2.9005","","2.829","0.0013","90","","90","","120","","20.611","0.007","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102245","3.562","0.0008","3.562","","3.562","","90","","90","","90","","45.194","0.01","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102246","13.759","0.0009","5.5526","0.0005","9.4305","0.0006","90","","102.923","0.009","90","","702.22","0.09","298","","","","1162000","","","","","","","3","C 1 2/c 1","-C 2yc","15","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102247","2.8995","0.0006","2.8995","","2.8302","0.001","90","","90","","120","","20.607","0.005","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102248","3.5587","0.0005","3.5587","","3.5587","","90","","90","","90","","45.069","0.006","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102249","13.7496","0.0014","5.5234","0.0008","9.4344","0.0011","90","","103.019","0.014","90","","698.07","0.15","298","","","","1443000","","","","","","","3","C 1 2/c 1","-C 2yc","15","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102250","2.8978","0.0009","2.8978","","2.8306","0.0014","90","","90","","120","","20.585","0.007","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102251","3.556","0.0008","3.556","","3.556","","90","","90","","90","","44.96","0.04","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102252","13.7473","0.0014","5.5007","0.0008","9.4358","0.0012","90","","103.104","0.016","90","","694.95","0.16","298","","","","1663000","","","","","","","3","C 1 2/c 1","-C 2yc","15","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102253","2.899","0.0009","2.899","","2.8304","0.0013","90","","90","","120","","20.6","0.007","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102254","3.5551","0.0008","3.5551","","3.5551","","90","","90","","90","","44.93","0.03","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102255","13.7371","0.0011","5.4905","0.0006","9.4299","0.0009","90","","103.068","0.01","90","","692.82","0.12","298","","","","1804000","","","","","","","3","C 1 2/c 1","-C 2yc","15","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102256","2.8994","0.0012","2.8994","","2.8273","0.0018","90","","90","","120","","20.583","0.009","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102257","3.5554","0.0009","3.5554","","3.5554","","90","","90","","90","","44.94","0.04","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102258","5.4614","0.0002","5.46139","","20.0706","0.0011","90","","90","","120","","518.44","0.03","298","","","","1930000","","","","","","","3","R -3 m :H","-R 3 2""","166","Lead phosphate","","","- O8 P2 Pb3 -","- O7.9998 P2 Pb3.00004 -","- O23.9994 P6 Pb9.00012 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102259","2.8974","0.0006","2.8974","","2.8295","0.001","90","","90","","120","","20.571","0.005","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102260","3.5543","0.0006","3.5543","","3.5543","","90","","90","","90","","44.9","0.02","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102261","13.8108","0.0014","5.6952","0.0007","9.4315","0.0009","90","","102.358","0.01","90","","724.65","0.14","298","","","","100","","","","","","","3","C 1 2/c 1","-C 2yc","15","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102262","2.9017","0.0009","2.9017","","2.8339","0.0014","90","","90","","120","","20.664","0.008","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102263","3.5439","0.0011","3.5439","","3.5439","","90","","90","","90","","44.51","0.05","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102264","13.7849","0.0018","5.5692","0.0007","9.4445","0.001","90","","102.887","0.016","90","","706.8","0.16","298","","","","1000000","","","","","","","3","C 1 2/c 1","-C 2yc","15","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102265","2.903","0.0009","2.903","","2.8315","0.0014","90","","90","","120","","20.666","0.007","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102266","3.5421","0.0011","3.5421","","3.5421","","90","","90","","90","","44.44","0.05","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102267","5.4552","0.0002","5.45515","","20.0656","0.0013","90","","90","","120","","517.13","0.04","298","","","","2270000","","","","","","","3","R -3 m :H","-R 3 2""","166","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3.00004 -","- O24 P6 Pb9.00012 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102268","2.8993","0.0006","2.8993","","2.8314","0.001","90","","90","","120","","20.613","0.005","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102269","3.5382","0.0007","3.5382","","3.5382","","90","","90","","90","","44.294","0.009","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102270","5.4236","0.00019","5.4236","","19.9856","0.0011","90","","90","","120","","509.12","0.03","298","","","","3460000","","","","","","","3","R -3 m :H","-R 3 2""","166","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3.00004 -","- O24 P6 Pb9.00012 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102271","2.8974","0.0006","2.8974","","2.8297","0.0009","90","","90","","120","","20.572","0.005","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102272","3.5347","0.0007","3.5347","","3.5347","","90","","90","","90","","44.16","0.03","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102273","5.3925","0.0003","5.39246","","19.908","0.0015","90","","90","","120","","501.34","0.05","298","","","","4840000","","","","","","","3","R -3 m :H","-R 3 2""","166","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O24 P6 Pb9 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102274","2.8952","0.0009","2.8952","","2.8294","0.0013","90","","90","","120","","20.539","0.007","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102275","3.5323","0.0008","3.5323","","3.5323","","90","","90","","90","","44.08","0.04","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102276","5.3651","0.0003","5.36513","","19.8407","0.0017","90","","90","","120","","494.59","0.05","298","","","","6260000","","","","","","","3","R -3 m :H","-R 3 2""","166","Lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O24 P6 Pb9 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102277","2.8916","0.0009","2.8916","","2.8298","0.0015","90","","90","","120","","20.491","0.013","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102278","3.5276","0.0009","3.5276","","3.5276","","90","","90","","90","","43.897","0.011","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102279","13.8041","0.0014","5.6877","0.0007","9.4318","0.001","90","","102.373","0.011","90","","723.32","0.14","298","","","","100","","","","","","","3","C 1 2/c 1","-C 2yc","15","Ba-doped lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102280","2.9017","0.0007","2.9017","","2.8286","0.0011","90","","90","","120","","20.626","0.006","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102281","3.5513","0.001","3.5513","","3.5513","","90","","90","","90","","44.79","0.04","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102282","13.7881","0.0015","5.5967","0.0007","9.4441","0.0009","90","","102.788","0.013","90","","710.7","0.14","298","","","","750000","","","","","","","3","C 1 2/c 1","-C 2yc","15","Ba-doped lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102283","2.9003","0.0007","2.9003","","2.8311","","90","","90","","120","","20.625","0.006","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102284","3.5507","0.001","3.5507","","3.5507","","90","","90","","90","","44.77","0.04","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102285","13.7645","0.0014","5.5059","0.0007","9.4551","0.001","90","","103.126","0.015","90","","697.84","0.14","298","","","","1500000","","","","","","","3","C 1 2/c 1","-C 2yc","15","Ba-doped lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102286","2.9008","0.0006","2.9008","","2.8295","0.001","90","","90","","120","","20.62","0.05","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102287","3.5474","0.0009","3.5474","","3.5474","","90","","90","","90","","44.64","0.04","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102288","5.4624","0.0002","5.4624","","20.0769","0.0011","90","","90","","120","","518.79","0.03","298","","","","1730000","","","","","","","3","R -3 m :H","-R 3 2""","166","Ba-doped lead phosphate","","","- O8 P2 Pb3 -","- O7.9998 P2 Pb3.00004 -","- O23.9994 P6 Pb9.00012 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102289","2.8987","0.0005","2.8987","","2.8295","0.0008","90","","90","","120","","20.589","0.004","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102290","3.5456","0.0006","3.5456","","3.5456","","90","","90","","90","","44.57","0.03","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102291","5.4415","0.0003","5.44152","","20.0312","0.0014","90","","90","","120","","513.66","0.05","298","","","","2240000","","","","","","","3","R -3 m :H","-R 3 2""","166","Ba-doped lead phosphate","","","- O8 P2 Pb3 -","- O7.9998 P2 Pb3.00004 -","- O23.9994 P6 Pb9.00012 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102292","2.8982","0.0006","2.8982","","2.8314","0.001","90","","90","","120","","20.596","0.005","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102293","3.5442","0.0008","3.5442","","3.5442","","90","","90","","90","","44.52","0.03","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102294","5.4274","0.0003","5.4274","","19.9933","0.0014","90","","90","","120","","510.03","0.05","298","","","","2620000","","","","","","","3","R -3 m :H","-R 3 2""","166","Ba-doped lead phosphate","","","- O8 P2 Pb3 -","- O7.9998 P2 Pb3.00004 -","- O23.9994 P6 Pb9.00012 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102295","2.8984","0.0006","2.8984","","2.8288","0.001","90","","90","","120","","20.58","0.005","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102296","3.5433","0.0009","3.5433","","3.5433","","90","","90","","90","","44.485","0.004","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102297","5.4368","0.0002","5.4368","","20.0175","0.001","90","","90","","120","","512.42","0.03","298","","","","2370000","","","","","","","3","R -3 m :H","-R 3 2""","166","Ba-doped lead phosphate","","","- O8 P2 Pb3 -","- O7.9998 P2 Pb3.00004 -","- O23.9994 P6 Pb9.00012 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102298","2.8979","0.0005","2.8979","","2.8289","0.0007","90","","90","","120","","20.574","0.004","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102299","3.5409","0.0005","3.5409","","3.5409","","90","","90","","90","","44.397","0.003","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102300","5.4041","0.0003","5.4041","","19.9364","0.0015","90","","90","","120","","504.22","0.05","298","","","","3290000","","","","","","","3","R -3 m :H","-R 3 2""","166","Ba-doped lead phosphate","","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O24 P6 Pb9 -","3","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102301","2.8945","0.0007","2.8945","","2.8293","0.0011","90","","90","","120","","20.528","0.005","298","","","","","","","","","","","2","P -6 m 2","P -6 2","187","WC","","","- C W -","- C W -","- C W -","1","0.0833333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102302","3.5355","0.0008","3.5355","","3.5355","","90","","90","","90","","44.19","0.04","298","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","Nickel","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","WS5002","Angel, R. J.; Bismayer, U.; Marshall, W. G.","Local and long-range order in ferroelastic lead phosphate at high pressure","Acta Crystallographica Section B","2004","60","1","1","9","10.1107/S0108768103026582","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102303","6.0079","0.0015","5.192","0.0013","8.407","0.002","90","","108.254","0.004","90","","249.04","0.11","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C4 H10 N2 -","- C4 H10 N2 -","- C8 H20 N4 -","2","0.5","AV5005","Parkin, Andrew; Oswald, Iain D. H.; Parsons, Simon","Structures of piperazine, piperidine and morpholine","Acta Crystallographica Section B","2004","60","2","219","227","10.1107/S0108768104003672","","","0.71073","MoKα","","0.0433","0.0359","","0.0867","0.0853","0.0867","","","","","","0.9357","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2102304","5.2311","0.0005","8.2292","0.0007","11.137","0.001","90","","90","","90","","479.42","0.07","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C4 H9 N O -","- C4 H9 N O -","- C16 H36 N4 O4 -","4","1","AV5005","Parkin, Andrew; Oswald, Iain D. H.; Parsons, Simon","Structures of piperazine, piperidine and morpholine","Acta Crystallographica Section B","2004","60","2","219","227","10.1107/S0108768104003672","","","0.71073","MoKα","","0.0486","0.0441","","0.1057","0.1016","0.1057","","","","","","1.1148","","","","has coordinates","211332","2020-10-21","18:00:00",""
"2102305","8.6989","0.0007","5.2642","0.0004","12.0097","0.001","90","","96.8","0.001","90","","546.09","0.08","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C5 H11 N -","- C5 H11 N -","- C20 H44 N4 -","4","1","AV5005","Parkin, Andrew; Oswald, Iain D. H.; Parsons, Simon","Structures of piperazine, piperidine and morpholine","Acta Crystallographica Section B","2004","60","2","219","227","10.1107/S0108768104003672","","","0.71073","MoKα","","0.0465","0.0415","","0.1195","0.1171","0.1195","","","","","","1.0187","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102306","9.06","0.001","5.447","0.001","21.56","0.002","90","","95.31","0.01","90","","1059.4","0.2","153","2","153","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- Na2 O5 S2 -","- Na2 O5 S2 -","- Na16 O40 S16 -","8","2","BK0141","Carter, Kay L.; Siddiquee, Tasneem A.; Murphy, Kristen L.; Bennett, Dennis W.","The surprisingly elusive crystal structure of sodium metabisulfite","Acta Crystallographica Section B","2004","60","2","155","162","10.1107/S0108768104003325","","","0.71073","MoKα","","","0.0405","","","","0.1148","","","","","","1.147","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102307","6.073","0.001","5.47","0.001","8.318","0.001","90","","103.16","0.01","90","","269.06","0.07","293","2","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- Na2 O5 S2 -","- Na2 O5.075 S2 -","- Na4 O10.15 S4 -","2","1","BK0141","Carter, Kay L.; Siddiquee, Tasneem A.; Murphy, Kristen L.; Bennett, Dennis W.","The surprisingly elusive crystal structure of sodium metabisulfite","Acta Crystallographica Section B","2004","60","2","155","162","10.1107/S0108768104003325","","","0.71073","MoKα","","","0.04","","","","0.1096","","","","","","1.067","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102308","31.536","","6.496","","17.59","","90","","113.92","","90","","3293.96","","","","","","","","","","","","","3","C 1 2/c 1","","15","","","","- C19 H21 N5 -","- C19 N5 -","- C152 N40 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102309","9.692","","67.57","","17.028","","90","","90","","90","","11151.4","","","","","","","","","","","","","4","F d d 2","","43","","","","- C34 H32 O2 Sn -","- C34 H32 O2 Sn -","- C544 H512 O32 Sn16 -","16","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102310","22.233","","9.566","","16.017","","90","","123.78","","90","","2831.42","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C28 H24 Cd N4 O8 S2 -","- C28 H24 Cd N4 O8 S2 -","- C112 H96 Cd4 N16 O32 S8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102311","25.252","","9.394","","15.356","","90","","120.21","","90","","3147.98","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C37 H34 N4 Ni O4 -","- C36 H30 N4 Ni O4 -","- C144 H120 N16 Ni4 O16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102312","6.388","","15.594","","7.874","","90","","109.15","","90","","740.96","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C7 H8 O5 -","- C7 H8 O5 -","- C28 H32 O20 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102313","12.878","","12.878","","10.938","","90","","90","","120","","1570.96","","","","","","","","","","","","","5","P 3 1 c","","159","","","","- C33 H27 N9 O4 Re2 -","- C33 H27 N9 O4 Re2 -","- C66 H54 N18 O8 Re4 -","2","0.333333","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102314","7.51","","17.295","","13.685","","90","","94.6","","90","","1771.76","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H14 N2 S6 Zn -","- C12 H14 N2 S6 Zn -","- C48 H56 N8 S24 Zn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102315","9.278","","12.75","","19.5881","","90","","103.35","","90","","2254.55","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C20 H18 B2 Cu F8 N6 -","- C20 H18 B2 Cu F8 N6 -","- C80 H72 B8 Cu4 F32 N24 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102316","5.374","","8.396","","61.99","","90","","90.06","","90","","2796.99","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C27 H54 N2 O2 -","- C27 H54 N2 O2 -","- C108 H216 N8 O8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102317","34.77","","11.19","","11.544","","90","","102.89","","90","","4378.31","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H28 Mo2 N2 O15 -","- C12 H28 Mo2 N2 O15 -","- C96 H224 Mo16 N16 O120 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102318","21.867","","8.648","","15.033","","90","","119.75","","90","","2468.14","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C19 H42 Cl2 O P2 Ru -","- C19 H42 Cl2 O P2 Ru -","- C76 H168 Cl8 O4 P8 Ru4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102319","13.9","","10.83","","18.39","","90","","94.08","","90","","2761.36","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C18 H48 Li3 Lu O6 -","- C18 Li3 Lu O6 -","- C72 Li12 Lu4 O24 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102320","14.544","","6.32","","18.542","","90","","121.32","","90","","1455.98","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C14 H14 F6 N2 P -","- C14 F6 N2 P -","- C56 F24 N8 P4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102321","21.656","","8.41","","21.078","","90","","128.27","","90","","3013.9","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C22 H49 I2 N4 O5.5 -","- C22 I2 N4 O7 -","- C88 I8 N16 O28 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102322","30.134","","9.806","","17.34","","90","","114.39","","90","","4666.59","","","","","","","","","","","","","3","C 1 2/c 1","","15","","","","- C24 H30 Si3 -","- C24 Si3 -","- C192 Si24 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102323","27.645","","8.03","","10.167","","90","","99.42","","90","","2226.53","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- C24 H48 -","- C24 H48 -","- C96 H192 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102324","13.99","","11.623","","11.96","","90","","114.35","","90","","1771.77","","","","","","","","","","","","","4","C 1 2/c 1","","15","","","","- C18 H17 Co O8 -","- C18 H18 Co O8 -","- C72 H72 Co4 O32 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102325","29.472","","10.781","","12.12","","90","","98.95","","90","","3804.09","","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C12 H25 Br N2 O2 S Si2 -","- C12 H25 Br N2 O2 S Si2 -","- C96 H200 Br8 N16 O16 S8 Si16 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102326","25.498","","5.438","","15.136","","90","","121.18","","90","","1795.56","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C14 H22 Cl2 N4 O Pd -","- C14 H22 Cl2 N4 O Pd -","- C56 H88 Cl8 N16 O4 Pd4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102327","14.39","","11.418","","22.908","","90","","95.08","","90","","3749.11","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C32 H28 N10 O18 Zn -","- C32 N10 O18 Zn -","- C128 N40 O72 Zn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102328","15.02","","9.9514","","19.723","","90","","112.18","","90","","2729.85","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C22 H20 Cu2 N6 S6 -","- C22 Cu2 N6 S6 -","- C88 Cu8 N24 S24 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102329","23.144","","6.4466","","7.1648","","90","","91.16","","90","","1068.77","","","","","","","","","","","","","4","C 1 2/c 1","","15","","","","- C12 H8 Mn O5 -","- C12 H6 Mn O5 -","- C48 H24 Mn4 O20 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102330","23.611","","6.4346","","6.9529","","90","","91.38","","90","","1056.03","","","","","","","","","","","","","4","C 1 2/c 1","","15","","","","- C12 H8 Cd O5 -","- C12 H6 Cd O5 -","- C48 H24 Cd4 O20 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102331","11.482","","10.035","","19.669","","90","","91.13","","90","","2265.86","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H12 Cr O4 -","- C14 H12 Cr O4 -","- C112 H96 Cr8 O32 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102332","24.724","","7.81","","17.457","","90","","123.88","","90","","2798.5","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C26 H40 N Ni S4 -","- C26 H40 N Ni S4 -","- C104 H160 N4 Ni4 S16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102333","14.209","","19.533","","12.085","","90","","119.04","","90","","2932.45","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C26 H22 Fe N7 O S3 -","- C26 H22 Fe N7 O S3 -","- C104 H88 Fe4 N28 O4 S12 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102334","27.107","","8.282","","14.332","","90","","114.88","","90","","2918.92","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C17 H15 N2 P -","- C17 H15 N2 P -","- C136 H120 N16 P8 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102335","20.333","","11.641","","14.344","","90","","132.77","","90","","2492.35","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C28 H28 B2 Cl2 Zr -","- C28 B2 Cl2 Zr -","- C112 B8 Cl8 Zr4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102336","12.812","","19.261","","22.277","","90","","102.56","","90","","5365.78","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C54 H86 B Cl P4 Ru -","- C52 H84 B P4 Ru -","- C208 H336 B4 P16 Ru4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102337","8.882","","24.565","","6.387","","90","","90","","90","","1393.56","","","","","","","","","","","","","4","I m a 2","","46","","","","- C9 H7 I3 S2 -","- C9 I3 S2 -","- C36 I12 S8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102338","18.093","","10.657","","17.531","","90","","95.85","","90","","3362.67","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C30 H32 Cd Cl2 N8 O8 -","- C30 H32 Cd Cl2 N8 O8 -","- C120 H128 Cd4 Cl8 N32 O32 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102339","15.605","","13.473","","15.962","","90","","117.12","","90","","2986.98","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C30 H32 Au Cl O6 P2 -","- C30 H32 Au Cl O6 P2 -","- C120 H128 Au4 Cl4 O24 P8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102340","33.205","","34.327","","8.442","","90","","90","","90","","9622.43","","","","","","","","","","","","","4","F d d 2","","43","","","","- C28 H32 N2 O3 -","- C28 H31 N2 O3 -","- C448 H496 N32 O48 -","16","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102341","16.705","","16.883","","10.667","","90","","107.01","","90","","2876.81","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H30 Co N2 O4 -","- C32 H30 Co N2 O4 -","- C128 H120 Co4 N8 O16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102342","7.4127","","34.03","","6.1829","","90","","90","","90","","1559.66","","","","","","","","","","","","","3","A b a 2","","41","","","","- C19 H18 O3 -","- C19 H18 O3 -","- C76 H72 O12 -","4","","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102343","9.761","","14.521","","10.2151","","90","","109.04","","90","","1368.67","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H16 N6 O2 -","- C12 H16 N6 O2 -","- C48 H64 N24 O8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102344","21.324","","11.456","","14.495","","90","","97.37","","90","","3511.7","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C26 H34 N7 O16 Pr -","- C26 H34 N7 O16 Pr -","- C104 H136 N28 O64 Pr4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102345","12.309","","17.153","","19.496","","90","","103.45","","90","","4003.42","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C34 H62 O2 Si3 Sm -","- C34 H62 O2 Si3 Sm -","- C136 H248 O8 Si12 Sm4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102346","24.079","","9.973","","14.828","","90","","120.57","","90","","3065.87","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H50 O4 Zn -","- C32 H50 O4 Zn -","- C128 H200 O16 Zn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102347","17.063","","6.836","","16.492","","90","","122.49","","90","","1622.59","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H22 Cl2 Zr -","- C16 H22 Cl2 Zr -","- C64 H88 Cl8 Zr4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102348","28.639","","12.548","","12.355","","90","","90","","90","","4439.92","","","","","","","","","","","","","6","I m a 2","","46","","","","- C57 H38 Cl2 N6 O2 Zn -","- C57 H38 Cl2 N6 O2 Zn -","- C228 H152 Cl8 N24 O8 Zn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","203832","2020-10-21","18:00:00",""
"2102349","18.274","","12.012","","16.477","","90","","93.88","","90","","3608.53","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C28 H34 N10 O6 S4 Sn -","- C28 H34 N10 O12 S4 Sn -","- C112 H136 N40 O48 S16 Sn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102350","23.981","","16.733","","15.42","","90","","90","","90","","6187.65","","","","","","","","","","","","","6","F d d 2","","43","","","","- C26 H36 Cl2 P2 Ru S2 -","- C26 H30 Cl2 P2 Ru S2 -","- C208 H240 Cl16 P16 Ru8 S16 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102351","10.712","","29.834","","12.108","","90","","112.76","","90","","3568.19","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C38 H48 N2 O4 Rh -","- C38 H48 N2 O4 Rh -","- C152 H192 N8 O16 Rh4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102352","22.147","","15.092","","17.352","","90","","115.11","","90","","5251.67","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C54 H45 F20 Ga Sn2 -","- C54 F20 Ga Sn2 -","- C216 F80 Ga4 Sn8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102353","13.646","","24.618","","17.083","","90","","95.72","","90","","5710.24","","","","","","","","","","","","","9","C 1 2/c 1","","15","","","","- C49.5 H43 B Cl3 F4 N3 Os P4 S4 -","- C50 H40 B Cl4 N3 Os P4 S4 -","- C200 H160 B4 Cl16 N12 Os4 P16 S16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102354","19.605","","11.84","","18.611","","90","","96.58","","90","","4291.59","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C38 H52 N2 P4 Si2 Sn -","- C38 H52 N2 P4 Si2 Sn -","- C152 H208 N8 P16 Si8 Sn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102355","26.982","","5.6806","","7.439","","90","","105.54","","90","","1098.52","","","","","","","","","","","","","3","C 1 2/c 1","","15","","","","- C14 H11 N3 -","- C15 N2 -","- C60 N8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102356","22.694","","31.366","","8.4986","","90","","90","","90","","6049.47","","","","","","","","","","","","","5","F d d 2","","43","","","","- C32 H30 As2 Mg O6 -","- C32 H30 As2 Mg O6 -","- C256 H240 As16 Mg8 O48 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102357","22.521","","14.974","","10.656","","90","","107.76","","90","","3422.26","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C26 H56 Al3 Cl O4 -","- C26 H56 Al3 Cl O4 -","- C104 H224 Al12 Cl4 O16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","208362","2020-10-21","18:00:00",""
"2102358","11.913","","15.882","","8.24","","90","","124.06","","90","","1291.58","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C7 H4 Ni O2 S7 -","- C7 H4 Ni O2 S7 -","- C28 H16 Ni4 O8 S28 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102359","44.188","","9.8658","","19.6725","","90","","99.03","","90","","8469.93","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C43 H46.5 Mo N1.5 O S4 -","- C42 H45 Mo N O S4 -","- C336 H360 Mo8 N8 O8 S32 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102360","14.283","","13.828","","14.345","","90","","102.84","","90","","2762.37","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C30 H28 N2 Ni O4 S2 -","- C30 H28 N2 Ni O4 S2 -","- C120 H112 N8 Ni4 O16 S8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102361","14.5203","","19.937","","16.385","","90","","108.83","","90","","4489.45","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C42 H64 D6 S2 Si4 -","- C42 H64 D6 S2 Si4 -","- C168 H256 D24 S8 Si16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102362","14.579","","20.084","","16.301","","90","","108.12","","90","","4536.3","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C42 H64 D6 Se2 Si4 -","- C42 H64 D6 Se2 Si4 -","- C168 H256 D24 Se8 Si16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102363","20.115","","11.652","","42.481","","90","","92.08","","90","","9950.14","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C60 H60 O2 P2 Pd -","- C60 H60 O2 P2 Pd -","- C480 H480 O16 P16 Pd8 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102364","19.589","","18.167","","24.55","","90","","109.07","","90","","8257.22","","","","","","","","","","","","","4","C 1 2/c 1","","15","","","","- C93 H98 N8 O11 -","- C87 N8 O9 -","- C348 N32 O36 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102365","35.88","","7.201","","6.907","","90","","91.19","","90","","1784.19","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C16 H15 Cs O4 S2 -","- C16 H10 Cs O4 S2 -","- C64 H40 Cs4 O16 S8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102366","18.543","","4.561","","15.342","","90","","129.14","","90","","1006.38","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C3 H16 N2 O8 P2 -","- C3 H16 N2 O8 P2 -","- C12 H64 N8 O32 P8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102367","13.83","","11.916","","14.945","","90","","106.91","","90","","2356.42","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C22 H14 Cu N4 O6 S2 -","- C22 Cu N4 O6 S2 -","- C88 Cu4 N16 O24 S8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102368","17.326","","9.26","","7.959","","90","","112.3","","90","","1181.43","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C3 H12 Li2 N6 O7 S -","- C3 Li2 N6 O7 S -","- C12 Li8 N24 O28 S4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102369","38.271","","9.973","","36.093","","90","","123.59","","90","","11475.5","","","","","","","","","","","","","8","C 1 2/c 1","","15","","","","- C106 H64 Cl4 N2 O30 P4 Pd2 Ru12 -","- C106 Cl4 N2 O30 P4 Pd2 Ru12 -","- C424 Cl16 N8 O120 P16 Pd8 Ru48 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102370","31.343","","29.969","","23.979","","90","","90","","90","","22523.9","","","","","","","","","","","","","7","F d d 2","","43","","","","- C106 H60 N2 O32 P4 Pd4 Ru12 -","- C106 H60 N2 O32 P4 Pd4 Ru12 -","- C848 H480 N16 O256 P32 Pd32 Ru96 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","189126","2020-10-21","18:00:00",""
"2102371","8.286","","29.498","","12.225","","90","","90","","90","","2988.04","","","","","","","","","","","","","5","F d d 2","","43","","","","- C10 H14 Mg N6 O7 -","- C10 H14 Mg N6 O7 -","- C80 H112 Mg8 N48 O56 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102372","22.787","","6.367","","9.906","","90","","110.58","","90","","1345.49","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H10 Ca N6 O5 -","- C10 H10 Ca N6 O5 -","- C40 H40 Ca4 N24 O20 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102373","16.65","","9.229","","17.65","","90","","114.98","","90","","2458.44","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C4 H29 Cu2 O23 P4 -","- C4 H6 Cu2 O24 P4 -","- C16 H24 Cu8 O96 P16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102374","15.538","","23.07","","14.521","","90","","120.9","","90","","4466.42","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C51 H62 N4 Rh2 -","- C51 H62 N4 Rh2 -","- C204 H248 N16 Rh8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102375","8.7315","","15.993","","18.719","","90","","96.47","","90","","2597.33","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H32 N6 Zr -","- C28 H32 N6 Zr -","- C112 H128 N24 Zr4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102376","27.5597","","18.4326","","20.1604","","90","","123.95","","90","","8495.52","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C80 H74 Cl2 N20 O13 Zn3 -","- C80 H74 Cl2 N20 O13 Zn3 -","- C320 H296 Cl8 N80 O52 Zn12 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102377","16.212","","14.4198","","25.146","","90","","92.01","","90","","5874.86","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C64 H54 P4 Pb S6 -","- C64 H54 P4 Pb S6 -","- C256 H216 P16 Pb4 S24 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102378","34.102","","8.431","","14.375","","90","","90.48","","90","","4132.87","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C24 H23 Cr Fe O5 -","- C24 H21 Cr Fe O5 -","- C192 H168 Cr8 Fe8 O40 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102379","17.9075","","16.731","","7.7049","","90","","93.71","","90","","2303.63","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H20 Cu2 N6 O7 -","- C22 H20 Cu2 N6 O7 -","- C88 H80 Cu8 N24 O28 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102380","10.108","","13.722","","23.804","","90","","98.01","","90","","3269.45","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C38 H46 Rh2 -","- C38 H46 Rh2 -","- C152 H184 Rh8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102381","15.561","","19.636","","13.776","","90","","95.71","","90","","4188.45","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C48 H52 Cl2 N2 O2 Zr -","- C48 H46 Cl2 N2 O2 Zr -","- C192 H184 Cl8 N8 O8 Zr4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102382","17.388","","12.174","","14.152","","90","","114.88","","90","","2717.69","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C24 H30 Cl2 N6 Ni O2 -","- C24 H30 Cl2 N6 Ni O2 -","- C96 H120 Cl8 N24 Ni4 O8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102383","16.1695","","11.8116","","7.0266","","90","","99.53","","90","","1323.47","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C10 H13 Cu N3 O6 S -","- C10 H9 Cu N3 O6 S -","- C40 H36 Cu4 N12 O24 S4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102384","19.287","","16.831","","18.189","","90","","118.21","","90","","5203.17","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C54 H34 F10 P2 Pt -","- C54 H34 F10 P2 Pt -","- C216 H136 F40 P8 Pt4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102385","16.354","","16.035","","19.793","","90","","90","","90","","5190.44","","","","","","","","","","","","","7","F d d 2","","43","","","","- C6 H14 Ge3 In N2 O S8 -","- In4 S8 -","- In32 S64 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102386","10.903","","13.228","","18.035","","90","","95.26","","90","","2590.14","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C20 H27 Cd N11 O6 -","- C18 H24 Cd N10 O6 -","- C72 H96 Cd4 N40 O24 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102387","42.084","","20.589","","9.925","","90","","90","","90","","8599.69","","","","","","","","","","","","","5","F d d 2","","43","","","","- C26 H18 Fe N2 S2 -","- C26 H18 Fe N2 S2 -","- C416 H288 Fe16 N32 S32 -","16","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102388","20.359","","7.717","","20.62","","90","","117.02","","90","","2886.01","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C26 H36 Fe2 O4 Si2 -","- C26 H36 Fe2 O4 Si2 -","- C104 H144 Fe8 O16 Si8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102389","21.72","","8.633","","15.515","","90","","119.45","","90","","2533.29","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C19 H43 Cl2 Ir O P2 -","- C19 H42 Cl2 Ir O P2 -","- C76 H168 Cl8 Ir4 O4 P8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102390","11.4","","20.186","","4.569","","90","","90","","90","","1051.42","","","","","","","","","","","","","4","F d d 2","","43","","","","- C3 H8 N2 O -","- C3 H8 N2 O -","- C24 H64 N16 O8 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102391","10.668","","15.026","","13.817","","90","","96.74","","90","","2199.52","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C12 H30 N9 Nd O9 -","- C12 N9 Nd O9 -","- C48 N36 Nd4 O36 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102392","16.674","","29.469","","9.552","","90","","90","","90","","4693.53","","","","","","","","","","","","","5","F d d 2","","43","","","","- C16 H32 Cl3 Gd O4 -","- C16 H32 Cl3 Gd O4 -","- C128 H256 Cl24 Gd8 O32 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102393","26.633","","10.204","","15.907","","90","","110.33","","90","","4053.65","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C16 H52 Co4 N12 O14 S8 -","- C16 Co4 N12 O14 S8 -","- C64 Co16 N48 O56 S32 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102394","15.645","","13.51","","18.56","","90","","103.59","","90","","3813.08","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C44 H44 O12 -","- C44 H44 O12 -","- C176 H176 O48 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","208362","2020-10-21","18:00:00",""
"2102395","17.725","","4.402","","25.88","","90","","94.21","","90","","2013.85","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C12 H16 Br4 F2 N2 Sn2 -","- C12 H16 Br4 F2 N2 Sn2 -","- C48 H64 Br16 F8 N8 Sn8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102396","20.558","","7.254","","13.79","","90","","100.47","","90","","2022.23","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C8 H22 I4 N2 Pt2 -","- C8 H22 I4 N2 Pt2 -","- C32 H88 I16 N8 Pt8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102397","23.0821","","9.9109","","17.6074","","90","","119","","90","","3522.92","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C42 H44 Ir2 N2 -","- C42 H44 Ir2 N2 -","- C168 H176 Ir8 N8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102398","32.252","","8.561","","13.72","","90","","90","","90","","3788.22","","","","","","","","","","","","","4","F d d 2","","43","","","","- C16 H26 N6 Ti -","- C16 H26 N6 Ti -","- C128 H208 N48 Ti8 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102399","12.856","","23.531","","9.979","","90","","134.55","","90","","2151.31","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C14 H36 Cu N6 O4 -","- C14 H36 Cu N7 O7 -","- C56 H144 Cu4 N28 O28 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102400","15.879","","45.775","","6.078","","90","","90","","90","","4417.86","","","","","","","","","","","","","5","F d d 2","","43","","","","- C24 H22 Cu N2 O5 -","- C24 Cu N2 O5 -","- C192 Cu8 N16 O40 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102401","13.098","","52.076","","9.772","","90","","90","","90","","6665.4","","","","","","","","","","","","","4","F d d 2","","43","","","","- C19 H15 N O5 -","- C19 H15 N O5 -","- C304 H240 N16 O80 -","16","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102402","17.852","","7.674","","12.763","","90","","129.29","","90","","1353.24","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C12 H20 F2 Ge N2 O2 -","- C12 H20 F2 Ge N2 O2 -","- C48 H80 F8 Ge4 N8 O8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102403","9.199","","12.632","","12.532","","90","","93.7","","90","","1453.2","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H14 Ge N6 O4 -","- C10 H14 Ge N6 O4 -","- C40 H56 Ge4 N24 O16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102404","29.014","","24.945","","11.7128","","90","","90","","90","","8477.19","","","","","","","","","","","","","5","F d d 2","","43","","","","- C11 H32 B10 Br P -","- C11 B10 Br P -","- C176 B160 Br16 P16 -","16","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102405","17.843","","19.036","","16.685","","90","","119.17","","90","","4948.48","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C52 H40 Cd F8 N6 O10 -","- C52 Cd F8 N6 O10 -","- C208 Cd4 F32 N24 O40 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102406","13.5632","","9.4138","","19.424","","90","","92","","90","","2478.57","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C16 H16 F12 Hg N8 P2 -","- C16 H10 F12 Hg N8 P2 -","- C64 H40 F48 Hg4 N32 P8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102407","6.381","","14.153","","17.73","","90","","81.8","","90","","1584.83","","","","","","","","","","","","","3","C 1 2/c 1","","15","","","","- C18 H24 N2 -","- C18 N2 -","- C72 N8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102408","18.741","","10.446","","19.27","","90","","114.64","","90","","3428.96","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C24 H56 Li2 O4 Si4 -","- C24 H56 Li2 O4 Si4 -","- C96 H224 Li8 O16 Si16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102409","15.657","","16.468","","14.069","","90","","101.64","","90","","3552.94","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C36 H34 Cl2 N8 Ru -","- C36 H32 Cl2 N8 Ru -","- C144 H128 Cl8 N32 Ru4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102410","15.928","","4.983","","16.17","","90","","91.33","","90","","1283.06","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C20 H10 O2 -","- C20 H10 O2 -","- C80 H40 O8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102411","20.49","","12.39","","21.171","","90","","91.54","","90","","5372.76","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C40 H51 Au Cl12 O17 -","- C40 H40 Au Cl12 O12 -","- C160 H160 Au4 Cl48 O48 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102412","15.286","","10.143","","10.49","","90","","93.77","","90","","1622.91","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H12 Cu N2 O4 -","- C20 H12 Cu N2 O4 -","- C80 H48 Cu4 N8 O16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102413","17.51","","10.394","","9.373","","90","","95.88","","90","","1696.9","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H12 Mn N2 O4 -","- C20 H12 Mn N2 O4 -","- C80 H48 Mn4 N8 O16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102414","30.292","","11.845","","17.881","","90","","102.98","","90","","6251.92","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C67 H84 Al4 N4 O4 -","- C52 H28 Al4 N4 O4 -","- C208 H112 Al16 N16 O16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102415","19.696","","10.603","","21.82","","90","","116.07","","90","","4093.2","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C28 H52 Cl2 Mg O24 -","- C28 H52 Cl2 Mg O24 -","- C112 H208 Cl8 Mg4 O96 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102416","13.098","","14.61","","16.146","","90","","92.97","","90","","3085.58","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C24 H54 Br2 P2 Pd2 -","- C24 H54 Br2 P2 Pd2 -","- C96 H216 Br8 P8 Pd8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102417","7.763","","13.893","","17.611","","90","","93.75","","90","","1895.3","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C15 H16 Cl4 S2 Sn -","- C15 H16 Cl4 S2 Sn -","- C60 H64 Cl16 S8 Sn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102418","22.2292","","7.4107","","13.0246","","90","","99.84","","90","","2114.03","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H24 Fe N2 S4 -","- C20 H24 Fe N2 S4 -","- C80 H96 Fe4 N8 S16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102419","25.124","","12.855","","12.36","","90","","95.07","","90","","3976.28","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C18 H20 N9 -","- C18 H20 N9 -","- C144 H160 N72 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102420","16.809","","8.889","","21.232","","90","","101.47","","90","","3109.03","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C24 H48 N4 O13 Sr -","- C24 H48 N4 O13 Sr -","- C96 H192 N16 O52 Sr4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102421","12.538","","11.095","","14.864","","90","","104.07","","90","","2005.69","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C20 H22 Au B F4 N2 -","- C20 H22 Au B F4 N2 -","- C80 H88 Au4 B4 F16 N8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102422","19.865","","6.93","","33.57","","90","","98.47","","90","","4570.99","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H33 Cl2 N Ru -","- C22 H33 Cl2 N Ru -","- C176 H264 Cl16 N8 Ru8 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102423","9.597","","9.597","","17.029","","90","","90","","120","","1358.29","","","","","","","","","","","","","6","P -3 1 c","","163","","","","- C18 H42 Cl2 Mn N8 O8 -","- C18 H42 Cl2 Mn N8 -","- C36 H84 Cl4 Mn2 N16 -","2","0.166667","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102424","28.358","","15.105","","15.822","","90","","102.52","","90","","6616.15","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C32.5 H30.75 Cl2 Cu N4.25 O8 -","- C32 H30 Cl2 Cu N4 O8 -","- C256 H240 Cl16 Cu8 N32 O64 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102425","20.6686","","17.449","","17.0768","","90","","106.16","","90","","5915.35","","","","","","","","","","","","","7","C 1 2/c 1","","15","","","","- C48 H61 F12 Ir2 N O13 S7 -","- C52 H68 F12 Ir2 N O14 S7 -","- C208 H272 F48 Ir8 N4 O56 S28 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102426","18.702","","36.317","","8.502","","90","","90","","90","","5774.56","","","","","","","","","","","","","5","F d d 2","","43","","","","- C22 H34 N8 Ni O10 -","- C22 H34 N8 Ni O10 -","- C176 H272 N64 Ni8 O80 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102427","17.445","","8.1602","","20.762","","90","","94.28","","90","","2947.33","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C26 H48 Cl2 N2 Si2 Ti -","- C26 Cl2 N2 Si2 Ti -","- C104 Cl8 N8 Si8 Ti4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102428","14.755","","11.169","","11.723","","90","","93.01","","90","","1929.27","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C14 H26 Cl2 N4 Sn -","- C14 H26 Cl2 N4 Sn -","- C56 H104 Cl8 N16 Sn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102429","9.303","","67.316","","15.607","","90","","90","","90","","9773.74","","","","","","","","","","","","","5","F d d 2","","43","","","","- C28 H26 O3 S Si -","- C28 H26 O3 S Si -","- C448 H416 O48 S16 Si16 -","16","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102430","25.345","","7.201","","11.137","","90","","108.02","","90","","1932.9","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H18 O10 Zn -","- C18 H18 O10 Zn -","- C72 H72 O40 Zn4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102431","9.807","","15.232","","4.54","","90","","90","","90","","678.186","","","","","","","","","","","","","3","A m a 2","","40","","","","- C7 H6 N4 -","- C7 H7 N4 -","- C28 H28 N16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102432","15.95","","19.598","","18.534","","90","","90.61","","90","","5793.18","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C63 H72 O12 -","- C63 H72 O12 -","- C252 H288 O48 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102433","13.309","","9.591","","16.449","","90","","94.83","","90","","2092.2","","","","","","","","","","","","","4","C 1 2/c 1","","15","","","","- C22 H32 Cl2 Zr -","- C22 Cl2 Zr -","- C88 Cl8 Zr4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102434","18.829","","12.206","","17.233","","90","","97.28","","90","","3928.68","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C34 H36 Cu N10 O6 S4 -","- C34 H36 Cu N10 O6 S4 -","- C136 H144 Cu4 N40 O24 S16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102435","17.908","","3.717","","14.87","","90","","95.3","","90","","985.575","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C6 H6 Cl2 Fe N2 S2 -","- C6 H6 Cl2 Fe N2 S2 -","- C24 H24 Cl8 Fe4 N8 S8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102436","20.645","","6.414","","12.186","","90","","121.29","","90","","1378.93","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H18 N4 O4 -","- C12 H18 N4 O4 -","- C48 H72 N16 O16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102437","17.598","","10.0198","","14.9081","","90","","99.12","","90","","2595.49","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C24 H36 Cl2 Mo N2 O2 -","- C24 H36 Cl2 Mo N2 O2 -","- C96 H144 Cl8 Mo4 N8 O8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102438","22.958","","19.861","","8.724","","90","","90","","90","","3977.87","","","","","","","","","","","","","4","F d d 2","","43","","","","- C20 H36 O2 S -","- C20 O4 S2 -","- C160 O32 S16 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102439","32.668","","23.772","","13.688","","90","","90","","90","","10629.9","","","","","","","","","","","","","7","F d d 2","","43","","","","- C38 H60 Ag2 F12 N12 O6 P2 -","- C38 H52 Ag2 F12 N12 O6 P2 -","- C304 H416 Ag16 F96 N96 O48 P16 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102440","22.178","","17.612","","19.575","","90","","117.66","","90","","6772.18","","","","","","","","","","","","","7","C 1 2/c 1","","15","","","","- C60 H70 N10 O13 P2 Pd2 S2 -","- C60 H12 N10 O19 P2 Pd2 S2 -","- C240 H48 N40 O76 P8 Pd8 S8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102441","15.587","","8.856","","21.78","","90","","93.85","","90","","2999.69","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C36 H40 N2 -","- C36 H40 N2 -","- C144 H160 N8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102442","13.316","","13.5443","","16.085","","90","","108.47","","90","","2751.59","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H30 Cl2 Co N12 O8 -","- C18 H30 Cl2 Co N12 O8 -","- C72 H120 Cl8 Co4 N48 O32 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102443","18.536","","15.225","","18.433","","90","","91.35","","90","","5200.54","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C24 H30 N4 Ni Si2 -","- C24 H30 N4 Ni Si2 -","- C192 H240 N32 Ni8 Si16 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102444","18.928","","8.3716","","20.174","","90","","104","","90","","3101.77","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C30 H42 N4 Ni Si2 -","- C30 H38 N4 Ni Si2 -","- C120 H152 N16 Ni4 Si8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102445","38.593","","12.709","","14.175","","90","","95.51","","90","","6920.41","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H30 Cl3 Fe N12 O14 -","- C22 H30 Cl3 Fe N12 O14 -","- C176 H240 Cl24 Fe8 N96 O112 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102446","15.3413","","10.1378","","18.8657","","90","","113.11","","90","","2698.67","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C20 H22 Cu N6 O8 S4 -","- C20 H22 Cu N6 O8 S4 -","- C80 H88 Cu4 N24 O32 S16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102447","21.777","","9.763","","21.705","","90","","115.23","","90","","4174.45","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C36 H36 Co F12 N4 O8 -","- C36 H36 Co F12 N4 O8 -","- C144 H144 Co4 F48 N16 O32 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102448","16.959","","10.6103","","10.4614","","90","","107.68","","90","","1793.51","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H18 Mn O10 -","- C16 H18 Mn O10 -","- C64 H72 Mn4 O40 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102449","45.646","","10.97","","11.982","","90","","97.22","","90","","5952.25","","","","","","","","","","","","","4","C 1 2/c 1","","15","","","","- C29 H46 O4 S -","- C29 H48 O4 S -","- C232 H384 O32 S8 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102450","19.7343","","11.0721","","14.668","","90","","91.98","","90","","3203.05","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C24 H34 Cl8 N4 Pd -","- C24 H34 Cl8 N4 Pd -","- C96 H136 Cl32 N16 Pd4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102451","24.894","","11.134","","15.615","","90","","111.74","","90","","4020.17","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C26 H16 B F4 N O2 -","- C26 H16 B F4 N O2 -","- C208 H128 B8 F32 N8 O16 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102452","24.6435","","7.009","","14.649","","90","","115.15","","90","","2290.39","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C20 H22 N4 O2 P2 S4 -","- C20 H22 N4 O2 P2 S4 -","- C80 H88 N16 O8 P8 S16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102453","19.07","","17.916","","23.934","","90","","108.96","","90","","7733.59","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C96 H90 F2 N8 O8 -","- C96 H46 F2 N8 O8 -","- C384 H184 F8 N32 O32 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102454","16.454","","15.1066","","22.046","","90","","107.98","","90","","5212.23","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C29 H24 Cl2 N3 O P -","- C29 H22 Cl4 N3 O P -","- C232 H176 Cl32 N24 O8 P8 -","8","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102455","18.834","","16.257","","20.366","","90","","112.35","","90","","5767.31","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C56 H44 Au2 Co2 O6 P4 -","- C56 H44 Au2 Co2 O6 P4 -","- C224 H176 Au8 Co8 O24 P16 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102456","12.426","","15.357","","12.823","","90","","93.18","","90","","2443.2","","","","","","","","","","","","","4","C 1 2/c 1","","15","","","","- C24 H46 N4 Ru -","- C24 H42 N4 Ru -","- C96 H168 N16 Ru4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102457","22.964","","13.206","","16.105","","90","","108.43","","90","","4633.54","","","","","","","","","","","","","5","C 1 2/c 1","","15","","","","- C16 H48 N4 S14 Sn6 -","- S14 Sn6 -","- S56 Sn24 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102458","15.86","","9.098","","12.228","","90","","101.05","","90","","1731.72","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C26 H10 O6 -","- C26 H10 O6 -","- C104 H40 O24 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102459","23.105","","9.615","","24.103","","90","","118.88","","90","","4688.66","","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C44 H40 F12 N2 O2 P4 Ru -","- C44 H40 F12 N2 O2 P4 Ru -","- C176 H160 F48 N8 O8 P16 Ru4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102460","20.194","","12.319","","18.204","","90","","124.92","","90","","3713.24","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C30 H36 Cl2 N8 Ni2 O13 -","- C30 H28 Cl2 N8 Ni2 O13 -","- C120 H112 Cl8 N32 Ni8 O52 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102461","21.305","","11.47","","14.436","","90","","97.41","","90","","3498.24","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C26 H34 N7 Nd O16 -","- C26 H34 N7 Nd O16 -","- C104 H136 N28 Nd4 O64 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102462","16.698","","64.74","","9.592","","90","","90","","90","","10369.2","","","","","","","","","","","","","4","F d d 2","","43","","","","- C28 H36 Fe2 O3 -","- C28 H36 Fe2 O3 -","- C448 H576 Fe32 O48 -","16","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199553","2020-10-21","18:00:00",""
"2102463","42.155","","17.544","","8.67","","90","","90","","90","","6412.05","","","","","","","","","","","","","5","F d d 2","","43","","","","- C30 H50 B Li2 N5 -","- C30 H50 B Li2 N5 -","- C240 H400 B8 Li16 N40 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102464","8.517","","15.921","","9.624","","90","","115.59","","90","","1177","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C6 H24 B2 Cr N2 -","- C6 H24 B2 Cr N2 -","- C24 H96 B8 Cr4 N8 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102465","7.858","","29.601","","20.564","","90","","90","","90","","4783.28","","","","","","","","","","","","","5","F d d 2","","43","","","","- C28 H18 Cr2 Fe O6 -","- C28 H18 Cr2 Fe O6 -","- C224 H144 Cr16 Fe8 O48 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102466","15.848","","45.803","","7.023","","90","","90","","90","","5097.9","","","","","","","","","","","","","7","F d d 2","","43","","","","- C12 H26 F12 N8 O3 P2 Pt -","- C12 F12 N8 O3 P2 Pt -","- C96 F96 N64 O24 P16 Pt8 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102467","21.762","","9.685","","22.073","","90","","114.94","","90","","4218.4","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C36 H36 F12 Mn N4 O8 -","- C36 F12 Mn N4 O8 -","- C144 F48 Mn4 N16 O32 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102468","22.079","","11.562","","21.302","","90","","112.25","","90","","5033.01","","","","","","","","","","","","","6","C 1 2/c 1","","15","","","","- C41 H37 F18 Gd N4 O10 -","- C41 F18 Gd N4 O10 -","- C164 F72 Gd4 N16 O40 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102469","20.932","","20.932","","17.688","","90","","90","","120","","6711.67","","","","","","","","","","","","","6","R 3 c :H","R 3 -2""c","161","","","","- C22 H57 Cl4 Cu3 N9 O19 -","- C22 Cl4 Cu3 N9 O10 -","- C132 Cl24 Cu18 N54 O60 -","6","0.333333","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","203908","2020-10-21","18:00:00",""
"2102470","13.442","","22.223","","20.912","","90","","94.38","","90","","6228.62","","","","","","","","","","","","","7","C 1 2/c 1","","15","","","","- C60 H42 Ag2 Cd2 N12 O4 S6 -","- C60 Ag2 Cd2 N12 O4 S6 -","- C240 Ag8 Cd8 N48 O16 S24 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102471","20.462","","20.517","","12.867","","90","","90","","90","","5401.81","","","","","","","","","","","","","5","F d d 2","","43","","","","- C16 H41 Cl2 N5 Si4 -","- C16 H41 Cl2 N5 Si4 -","- C128 H328 Cl16 N40 Si32 -","8","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102472","9.2758","","10.736","","9.853","","90","","106.51","","90","","940.756","","","","","","","","","","","","","7","P 1 21 1","","4","","","","- C12 H19 I N2 O6 S Si -","- C12 H19 I N2 O6 S Si -","- C24 H38 I2 N4 O12 S2 Si2 -","2","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102473","8.5317","","9.7835","","11.7665","","112.46","","102.76","","96.79","","862.577","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H40 As2 Li2 O6 -","- C36 H40 As2 Li2 O6 -","- C36 H40 As2 Li2 O6 -","1","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2102474","27.506","","10.44","","19.595","","90","","121.49","","90","","4798.28","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C46 H78 Na O6 Sb -","- C46 H78 Na O6 Sb -","- C184 H312 Na4 O24 Sb4 -","4","0.5","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","208362","2020-10-21","18:00:00",""
"2102475","13.033","","16.865","","21.579","","90","","94.19","","90","","4730.42","","","","","","","","","","","","","6","P 1 2/n 1","","13","","","","- C46 H38 Cd F8 N6 O6 -","- C46 Cd F8 N6 O6 -","- C184 Cd4 F32 N24 O24 -","4","1","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102476","15.583","","27.28","","13.401","","90","","90","","90","","5696.82","","","","","","","","","","","","","6","P n n n","","48","","","","- C64 H40 Cd F12 N6 O6 -","- C68 Cd2 F12 N8 O8 -","- C272 Cd8 F48 N32 O32 -","4","","BK0142","Marsh, Richard E.","Space group <i>Cc</i>: an update","Acta Crystallographica Section B","2004","60","2","252","253","10.1107/S0108768104003878","","","","","","","","","","","","","","","","","","","","","has coordinates","199552","2020-10-21","18:00:00",""
"2102477","7.5542","0.0006","11.3112","0.0009","13.4773","0.001","90","","95.92","0.006","90","","1145.45","0.15","90","1","90","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4(5)-nitro-5(4)-methoxy-1H-imidazole","","- C4 H5 N3 O3 -","- C4 H5 N3 O3 -","- C32 H40 N24 O24 -","8","1","BK5004","Kubicki, Maciej","Two tautomers in one crystal: 4(5)-nitro-5(4)-methoxyimidazole","Acta Crystallographica Section B","2004","60","2","191","196","10.1107/S0108768104003179","","","0.71073","MoKα","","0.0404","0.0311","","","0.076","0.0795","","","","","","1.103","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102478","7.5542","0.0006","11.3112","0.0009","13.4773","0.001","90","","95.92","0.006","90","","1145.45","0.15","90","1","90","1","","","","","","","","4","C 1 c 1","C -2yc","9","","4(5)-nitro-5(4)-methoxy-1H-imidazole","","- C4 H5 N3 O3 -","- C4 H5 N3 O3 -","- C32 H40 N24 O24 -","8","2","BK5004","Kubicki, Maciej","Two tautomers in one crystal: 4(5)-nitro-5(4)-methoxyimidazole","Acta Crystallographica Section B","2004","60","2","191","196","10.1107/S0108768104003179","","","0.71073","MoKα","","0.0386","0.0285","","","0.0701","0.0735","","","","","","1.06","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102479","15.0687","0.0001","17.6502","0.0002","29.4386","0.0003","90","","90","","90","","7829.65","0.13","100","0.1","100","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2003vt02vh02b","","","- C56 H122 N2 O51 -","- C56 H92 N2 O51 -","- C224 H368 N8 O204 -","4","1","BM5006","Llamas-Saiz, Antonio L.","Crystal structure of the supramolecular linear polymer formed by the self-assembly of mono-6-deoxy-6-adamantylamide-β-cyclodextrin","Acta Crystallographica Section B","2004","60","2","204","210","10.1107/S0108768104003775","","","1.5418","CuKα","","0.0887","0.085","","","0.244","0.25","","","","","","1.05","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102480","12.871","0.003","23.939","0.005","5.887","0.0012","90","","90","","90","","1813.9","0.7","305","2","305","2","","","","","","","","3","F d d 2","F 2 -2d","43","2-biphenylol","","","- C12 H10 O -","- C12 H9 O -","- C96 H72 O8 -","8","0.5","BS5004","Parkin, Sean; Hao, Xiang; Brock, Carolyn Pratt","2-Biphenylol revisited","Acta Crystallographica Section B","2004","60","2","197","203","10.1107/S0108768104003696","","","0.71073","MoKα","","0.1026","0.0446","","","0.1112","0.1331","","","","","","0.963","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102481","12.874","0.002","23.94","0.003","5.888","0.001","90","","90","","90","","1814.7","0.5","294","2","294","2","","","","","","","","3","F d d 2","F 2 -2d","43","2-biphenylol","","","- C12 H10 O -","- C12 H9 O -","- C96 H72 O8 -","8","0.5","BS5004","Parkin, Sean; Hao, Xiang; Brock, Carolyn Pratt","2-Biphenylol revisited","Acta Crystallographica Section B","2004","60","2","197","203","10.1107/S0108768104003696","","","0.71073","MoKα","","0.0396","0.0332","","","0.0776","0.0812","","","","","","1.045","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102482","12.882","0.001","23.533","0.002","5.7815","0.0008","90","","90","","90","","1752.7","0.3","145","2","145","2","","","","","","","","3","F d d 2","F 2 -2d","43","2-biphenylol","","","- C12 H10 O -","- C12 H9 O -","- C96 H72 O8 -","8","0.5","BS5004","Parkin, Sean; Hao, Xiang; Brock, Carolyn Pratt","2-Biphenylol revisited","Acta Crystallographica Section B","2004","60","2","197","203","10.1107/S0108768104003696","","","0.71073","MoKα","","0.0284","0.0269","","","0.0641","0.0651","","","","","","1.117","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102483","12.875","0.003","23.416","0.005","5.75","0.0012","90","","90","","90","","1733.5","0.7","90","0.2","90","2","","","","","","","","3","F d d 2","F 2 -2d","43","2-biphenylol","","","- C12 H10 O -","- C12 H9 O -","- C96 H72 O8 -","8","0.5","BS5004","Parkin, Sean; Hao, Xiang; Brock, Carolyn Pratt","2-Biphenylol revisited","Acta Crystallographica Section B","2004","60","2","197","203","10.1107/S0108768104003696","","","0.71073","MoKα","","0.0313","0.0298","","","0.0725","0.0738","","","","","","1.078","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102484","7.5284","0.0012","5.8848","0.0009","10.436","0.002","90","","90","","90","","462.35","0.14","175","","175","","","","","","","","","4","","","","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","","","4","","CK5001","Palatinus, Lukáš; Amami, Mongi; van Smaalen, Sander","Structure of incommensurate ammonium tetrafluoroberyllate studied by structure refinements and the maximum entropy method","Acta Crystallographica Section B","2004","60","2","127","137","10.1107/S0108768104000874","","","0.71","synchrotron","","0.0622","0.0341","","","0.0384","0.0399","","","","","","1.99","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102485","9.951","0.001","12.201","0.001","11.844","0.001","100.4","0.01","102.9","0.01","102.9","0.01","1325.6","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","diphenyl [(3-phenylthioureido)phenylpropyl]phosphonate","","- C28 H27 N2 O3 P S -","- C28 H27 N2 O3 P S -","- C56 H54 N4 O6 P2 S2 -","2","1","DE5004","Chęcińska, Lilianna; Fábián, László; Kudzin, Zbigniew H.","Structural studies of (<i>N</i>-phenylthioureidoalkyl- and -aryl)phosphonates","Acta Crystallographica Section B","2004","60","2","211","218","10.1107/S0108768104002770","","","1.54178","CuKα","","0.0628","0.0411","","","0.1126","0.1186","","","","","","0.944","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102486","9.953","0.001","10.046","0.001","12.701","0.001","96.66","0.01","104.45","0.01","99.84","0.01","1194.8","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","diphenyl [1-(3-phenylthioureido)benzyl]phosphonate","","- C26 H23 N2 O3 P S -","- C26 H23 N2 O3 P S -","- C52 H46 N4 O6 P2 S2 -","2","1","DE5004","Chęcińska, Lilianna; Fábián, László; Kudzin, Zbigniew H.","Structural studies of (<i>N</i>-phenylthioureidoalkyl- and -aryl)phosphonates","Acta Crystallographica Section B","2004","60","2","211","218","10.1107/S0108768104002770","","","1.54178","CuKα","","0.0986","0.038","","","0.0819","0.0903","","","","","","0.999","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102487","10.688","0.003","9.888","0.002","22.961","0.002","90","","97.79","0.001","90","","2404.2","0.9","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","diphenyl [2,2-dimethyl-1-(3-phenylthioureido)propyl]phosphonate","","- C24 H27 N2 O3 P S -","- C24 H27 N2 O3 P S -","- C96 H108 N8 O12 P4 S4 -","4","1","DE5004","Chęcińska, Lilianna; Fábián, László; Kudzin, Zbigniew H.","Structural studies of (<i>N</i>-phenylthioureidoalkyl- and -aryl)phosphonates","Acta Crystallographica Section B","2004","60","2","211","218","10.1107/S0108768104002770","","","1.54178","CuKα","","0.0605","0.0451","","","0.134","0.1372","","","","","","1.063","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102488","5.2951","0.0003","8.1213","0.0004","27.256","0.002","90","","90","","90","","1172.09","0.12","100","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-Tryptophan Formic acid","","","- C12 H14 N2 O4 -","- C12 H14 N2 O4 -","- C48 H56 N8 O16 -","4","1","LC5002","Scheins, Stephan; Dittrich, Birger; Messerschmidt, Marc; Luger, Peter; Paulmann, Carsten","Atomic volumes and charges in a system with a strong hydrogen bond: <small>L</small>-tryptophan formic acid","Acta Crystallographica Section B","2004","60","2","184","190","10.1107/S0108768104001739","","","0.54","Synchrotron","","","0.0223","","","","0.0234","","","","","","1.2389","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102489","10.56","0.004","10.56","0.004","11.952","0.011","90","","116.216","","90","","1195.7","1.3","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","Sulfuric acid octahydrate","","","- H18 O12 S -","- H18 O12 S -","- H72 O48 S4 -","4","1","NA5005","Hirsch, Tomas K.; Ojamäe, Lars","An investigation of H-atom positions in sulfuric acid crystal structures","Acta Crystallographica Section B","2004","60","2","179","183","10.1107/S0108768104000540","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102490","10.56","0.004","10.56","0.004","11.952","0.011","90","","116.216","","90","","1195.7","1.3","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","Sulfuric acid octahydrate","","","- H18 O12 S -","- H18 O12 S -","- H72 O48 S4 -","4","1","NA5005","Hirsch, Tomas K.; Ojamäe, Lars","An investigation of H-atom positions in sulfuric acid crystal structures","Acta Crystallographica Section B","2004","60","2","179","183","10.1107/S0108768104000540","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102491","6.8182","0.001","26.876","0.005","5.936","0.001","90","","121.42","","90","","928.2","0.3","","","","","","","","","","","","3","I 1 m 1","I -2y","8","","","","- H15 O10.5 S -","- H15 O10.5 S -","- H60 O42 S4 -","4","1","NA5005","Hirsch, Tomas K.; Ojamäe, Lars","An investigation of H-atom positions in sulfuric acid crystal structures","Acta Crystallographica Section B","2004","60","2","179","183","10.1107/S0108768104000540","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102492","6.8182","0.001","26.876","0.005","5.936","0.001","90","","121.42","","90","","928.2","0.3","","","","","","","","","","","","3","I 1 m 1","I -2y","8","","","","- H15 O10.5 S -","- H15 O10.5 S -","- H60 O42 S4 -","4","1","NA5005","Hirsch, Tomas K.; Ojamäe, Lars","An investigation of H-atom positions in sulfuric acid crystal structures","Acta Crystallographica Section B","2004","60","2","179","183","10.1107/S0108768104000540","","","0.71073","MoKα","","","","","","","","","","","","","","","","warnings","has coordinates","249446","2020-10-21","18:00:00",""
"2102493","15.2124","0.0005","18.958","0.0004","23.3561","0.0007","86.713","0.002","85.727","0.002","81.563","0.002","6637","0.3","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒1,4-diazabicyclo[2.2.2]octane (4/1)","","- C78 H76 N2 O4 Si4 -","- C78 H76 N2 O4 Si4 -","- C312 H304 N8 O16 Si16 -","4","2","NA5012","Turkington, David E.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonded adducts of triphenylsilanol with diamines: a finite ten-molecule aggregate, and chain, sheet and framework structures built from O—H···O, O—H···N and C—H···π(arene) hydrogen bonds","Acta Crystallographica Section B","2004","60","2","238","248","10.1107/S0108768104002344","","","0.71073","MoKα","","0.1916","0.0727","","","0.1693","0.2252","","","","","","0.955","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102494","8.6418","0.0002","14.1263","0.0003","16.3149","0.0004","64.5048","0.001","84.1339","0.001","79.7744","0.0013","1768.42","0.07","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒1,2-bis(4-pyridyl)ethene (4/1)","","- C84 H74 N2 O4 Si4 -","- C84 H74 N2 O4 Si4 -","- C84 H74 N2 O4 Si4 -","1","0.5","NA5012","Turkington, David E.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonded adducts of triphenylsilanol with diamines: a finite ten-molecule aggregate, and chain, sheet and framework structures built from O—H···O, O—H···N and C—H···π(arene) hydrogen bonds","Acta Crystallographica Section B","2004","60","2","238","248","10.1107/S0108768104002344","","","0.71073","MoKα","","0.0626","0.0414","","","0.0985","0.1094","","","","","","1.021","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2102495","14.6528","0.001","8.1361","0.0004","16.7852","0.001","90","","117.868","0.004","90","","1769","0.19","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Triphenylsilanol‒N,N'-dimethylpiperazine (2/1)","","- C42 H46 N2 O2 Si2 -","- C42 H46 N2 O2 Si2 -","- C84 H92 N4 O4 Si4 -","2","0.5","NA5012","Turkington, David E.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonded adducts of triphenylsilanol with diamines: a finite ten-molecule aggregate, and chain, sheet and framework structures built from O—H···O, O—H···N and C—H···π(arene) hydrogen bonds","Acta Crystallographica Section B","2004","60","2","238","248","10.1107/S0108768104002344","","","0.71073","MoKα","","0.0813","0.0472","","","0.115","0.1326","","","","","","1.034","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2102496","8.7793","0.0004","14.3503","0.0007","16.8948","0.0006","76.612","0.002","88.287","0.002","83.816","0.002","2058.58","0.16","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒1,2-bis(4-pyridyl)ethane‒water (2/1/1)","","- C48 H46 N2 O3 Si2 -","- C48 H46 N2 O3 Si2 -","- C96 H92 N4 O6 Si4 -","2","1","NA5012","Turkington, David E.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonded adducts of triphenylsilanol with diamines: a finite ten-molecule aggregate, and chain, sheet and framework structures built from O—H···O, O—H···N and C—H···π(arene) hydrogen bonds","Acta Crystallographica Section B","2004","60","2","238","248","10.1107/S0108768104002344","","","0.71073","MoKα","","0.1193","0.0586","","","0.1284","0.1552","","","","","","1.018","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102497","8.9058","0.0004","13.9098","0.0008","16.9083","0.0008","75.053","0.003","88.509","0.003","86.951","0.003","2020.67","0.18","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4'-bipyridyl‒water (2/1/2)","","- C46 H44 N2 O4 Si2 -","- C46 H44 N2 O4 Si2 -","- C92 H88 N4 O8 Si4 -","2","1","NA5012","Turkington, David E.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonded adducts of triphenylsilanol with diamines: a finite ten-molecule aggregate, and chain, sheet and framework structures built from O—H···O, O—H···N and C—H···π(arene) hydrogen bonds","Acta Crystallographica Section B","2004","60","2","238","248","10.1107/S0108768104002344","","","0.71073","MoKα","","0.1066","0.052","","","0.1082","0.1312","","","","","","1.013","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102498","18.46948","0.00006","16.1745","0.00005","16.82131","0.00005","90","","90","","90","","5025.11","0.03","293","","293","","","","","","","","","2","C m c e","-C 2ac 2","64","","magnesium iridium","","- Ir Mg -","- Ir Mg -","- Ir152 Mg152 -","152","9.5","AV5006","Cerný, Radovan; Renaudin, Guillaume; Favre-Nicolin, Vincent; Hlukhyy, Viktor; Pöttgen, Rainer","Mg~1+<i>x~</i>Ir~1{-~<i>x</i>} (<i>x</i> = 0, 0.037 and 0.054), a binary intermetallic compound with a new orthorhombic structure type determined from powder and single-crystal X-ray diffraction","Acta Crystallographica Section B","2004","60","3","272","281","10.1107/S0108768104009346","","","0.50012","synchrotron","","","","","","","","","","","","","","","","","has coordinates","198532","2020-10-21","18:00:00",""
"2102499","5.8164","0.0003","5.8164","0.0003","5.8164","0.0003","90","","90","","90","","196.772","0.018","","","293","2","","","","","","","","2","F 2 3","","","","","","- Cu2 Se -","- Cu8.24 Se4 -","- Cu8.24 Se4 -","","","AV5007","Machado, K. D.; de Lima, J. C.; Grandi, T. A.; Campos, C. E. M.; Maurmann, C. E.; Gasperini, A. A. M.; Souza, S. M.; Pimenta, A. F.","Structural study of Cu~2{-~<i>x</i>}Se alloys produced by mechanical alloying","Acta Crystallographica Section B","2004","60","3","282","286","10.1107/S0108768104007475","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102500","5.7762","0.0003","5.7762","0.0003","5.7762","0.0003","90","","90","","90","","192.72","0.017","","","293","2","","","","","","","","2","F m -3 m","","","","","","- Cu1.8 Se -","- Cu7.36 Se4 -","- Cu7.36 Se4 -","","","AV5007","Machado, K. D.; de Lima, J. C.; Grandi, T. A.; Campos, C. E. M.; Maurmann, C. E.; Gasperini, A. A. M.; Souza, S. M.; Pimenta, A. F.","Structural study of Cu~2{-~<i>x</i>}Se alloys produced by mechanical alloying","Acta Crystallographica Section B","2004","60","3","282","286","10.1107/S0108768104007475","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102501","7.0281","0.001","6.9388","0.0009","11.5612","0.0015","90","","106.735","0.012","90","","539.92","0.13","295","1","295","1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","1-phenyl-4-nitro-5-bromo-imidazole","","- C10 H8 Br N3 O2 -","- C10 H8 Br N3 O2 -","- C20 H16 Br2 N6 O4 -","2","0.5","BK5005","Kubicki, Maciej","Structural phase transitions, and Br···N and Br···Br interactions in 1-phenyl-2-methyl-4-nitro-5-bromoimidazole","Acta Crystallographica Section B","2004","60","3","333","342","10.1107/S0108768104005853","","","0.71073","MoKα","","0.0343","0.0291","","","0.0718","0.0745","","","","","","1.021","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102502","7.018","0.0014","6.916","0.0012","11.546","0.002","90","","106.41","0.015","90","","537.57","0.17","250","1","250","1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","1-phenyl-4-nitro-5-bromo-imidazole","","- C10 H8 Br N3 O2 -","- C10 H8 Br N3 O2 -","- C20 H16 Br2 N6 O4 -","2","0.5","BK5005","Kubicki, Maciej","Structural phase transitions, and Br···N and Br···Br interactions in 1-phenyl-2-methyl-4-nitro-5-bromoimidazole","Acta Crystallographica Section B","2004","60","3","333","342","10.1107/S0108768104005853","","","0.71073","MoKα","","0.0576","0.0422","","","0.0917","0.0996","","","","","","0.999","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102503","6.9955","0.0009","6.8657","0.0008","22.99","0.002","90","","106.356","0.01","90","","1059.5","0.2","200","1","200","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-phenyl-4-nitro-5-bromo-imidazole","","- C10 H8 Br N3 O2 -","- C10 H8 Br N3 O2 -","- C40 H32 Br4 N12 O8 -","4","1","BK5005","Kubicki, Maciej","Structural phase transitions, and Br···N and Br···Br interactions in 1-phenyl-2-methyl-4-nitro-5-bromoimidazole","Acta Crystallographica Section B","2004","60","3","333","342","10.1107/S0108768104005853","","","0.71073","MoKα","","0.0925","0.0492","","","0.1225","0.1366","","","","","","1.127","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102504","6.9854","0.0012","6.8362","0.0009","22.945","0.002","90","","106.466","0.013","90","","1050.8","0.3","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-phenyl-4-nitro-5-bromo-imidazole","","- C10 H8 Br N3 O2 -","- C10 H8 Br N3 O2 -","- C40 H32 Br4 N12 O8 -","4","1","BK5005","Kubicki, Maciej","Structural phase transitions, and Br···N and Br···Br interactions in 1-phenyl-2-methyl-4-nitro-5-bromoimidazole","Acta Crystallographica Section B","2004","60","3","333","342","10.1107/S0108768104005853","","","0.71073","MoKα","","0.0947","0.0435","","","0.0838","0.0947","","","","","","1.017","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102505","6.9723","0.0005","6.8169","0.0004","22.9","0.0012","90","","106.478","0.006","90","","1043.72","0.12","120","1","120","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-phenyl-4-nitro-5-bromo-imidazole","","- C10 H8 Br N3 O2 -","- C10 H8 Br N3 O2 -","- C40 H32 Br4 N12 O8 -","4","1","BK5005","Kubicki, Maciej","Structural phase transitions, and Br···N and Br···Br interactions in 1-phenyl-2-methyl-4-nitro-5-bromoimidazole","Acta Crystallographica Section B","2004","60","3","333","342","10.1107/S0108768104005853","","","0.71073","MoKα","","0.0407","0.0329","","","0.0651","0.0678","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102506","6.9654","0.001","6.8215","0.001","11.3983","0.0017","92.683","0.013","106.506","0.012","90.277","0.012","518.6","0.14","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","1-phenyl-4-nitro-5-bromo-imidazole","","- C10 H8 Br N3 O2 -","- C10 H8 Br N3 O2 -","- C20 H16 Br2 N6 O4 -","2","1","BK5005","Kubicki, Maciej","Structural phase transitions, and Br···N and Br···Br interactions in 1-phenyl-2-methyl-4-nitro-5-bromoimidazole","Acta Crystallographica Section B","2004","60","3","333","342","10.1107/S0108768104005853","","","0.71073","MoKα","","0.0605","0.0578","","","0.16","0.1613","","","","","","1.114","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102507","6.9923","0.0012","6.8497","0.001","22.9702","0.0016","90","","106.419","0.014","90","","1055.3","0.3","170","1","170","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-phenyl-4-nitro-5-bromo-imidazole","","- C10 H8 Br N3 O2 -","- C10 H8 Br N3 O2 -","- C40 H32 Br4 N12 O8 -","4","1","BK5005","Kubicki, Maciej","Structural phase transitions, and Br···N and Br···Br interactions in 1-phenyl-2-methyl-4-nitro-5-bromoimidazole","Acta Crystallographica Section B","2004","60","3","333","342","10.1107/S0108768104005853","","","0.71073","MoKα","","0.1008","0.0453","","","0.0886","0.0997","","","","","","1.01","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102508","7.3422","0.0004","12.9876","0.0007","13.9429","0.0008","90","","90","","90","","1329.56","0.13","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Di-μ-hydroxobis[cis-diammineplatinum(II)] bis(perchlorate)","","- Cl2 H14 N4 O10 Pt2 -","- Cl2 H12 N4 O10 Pt2 -","- Cl8 H48 N16 O40 Pt8 -","4","1","BM5007","Sakai, Ken; Konno, Yosuke; Takayama, Noboru; Takahashi, Satoru","First bent form for the hydroxo-bridged <i>cis</i>-diammineplatinum(II) dimer [Pt~2~(NH~3~)~4~(μ-OH)~2~](ClO~4~)~2~","Acta Crystallographica Section B","2004","60","3","255","262","10.1107/S0108768104004513","","","0.71073","MoKα","","0.0264","0.0238","","","0.0551","0.0562","","","","","","0.977","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102509","6.963","0.001","12.4686","0.0016","14.854","0.0015","90","","101.01","0.01","90","","1265.9","0.3","0","","","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","cis-Diaqua-(2,2-bipyridyl-N,N')-copper sulfate","","- C10 H12 Cu N2 O6 S -","- C10 Cu N2 O6 S -","- C40 Cu4 N8 O24 S4 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102510","9.515","0.007","11.909","0.009","13.003","0.01","90","","90","","90","","1473.4","1.9","293","2","293","2","","","","","","","","6","C m c 21","C 2c -2","36","","Dinitro-(1,4,7,10-tetra-azacyclododecane) cobalt(iii) chloride monhydrate","","- C8 H22 Cl Co N6 O5 -","- C8 H22 Cl Co N6 O5 -","- C32 H88 Cl4 Co4 N24 O20 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoKα","","0.0289","0.028","","","0.0877","0.0877","","","","","","1.455","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102511","13.1422","0.0015","12.1676","0.0015","34.638","0.004","90","","90","","90","","5538.9","1.1","0","","","","","","","","","","","5","C 2 2 21","C 2c 2","20","","3',6'-O-(1,1,3,3-Tetraisopropyl-disiloxane-1,3-diyl)-neplancin A","","- C23 H39 N5 O4 Si2 -","- C23 N5 O4 Si2 -","- C184 N40 O32 Si16 -","8","1","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102512","27.869","0.001","5.771","0.003","11.758","0.005","90","","91.43","0.01","90","","1890.5","1.3","0","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","(R*,R*)-4,4'-Bi(1-t-butylcyclohexen-3-one)","","- C20 H30 O2 -","- C20 O2 -","- C80 O8 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102513","18.63","0.0018","16.61","0.002","16.972","0.003","90","","108.02","0.009","90","","4994.3","1.2","0","","","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","N-(3-Aminpropyl)-N'-3-(anthracen-9-ylmethyl)aminpropylethane-1,2-diamin)- chloro-copper chloride monhydrate","","- C23 H34 Cl2 Cu N4 O -","- C23 H34 Cl2 Cu N4 O -","- C184 H272 Cl16 Cu8 N32 O8 -","8","1","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","199607","2020-10-21","18:00:00",""
"2102514","19.036","0.01","6.508","0.002","29.178","0.018","90","","90","","90","","3615","3","0","","","","","","","","","","","6","C 2 2 21","C 2c 2","20","","Calcium bis(phenxypenicillin) dihydrate","","- C32 H38 Ca N4 O12 S2 -","- C32 Ca N4 O12 S2 -","- C128 Ca4 N16 O48 S8 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102515","15.151","0.019","22.13","0.02","6.874","0.005","90","","90","","90","","2305","4","0","","","","","","","","","","","5","C m c 21","C 2c -2","36","","tris(Methyltriethylammonium) bis(dicarbonyl-(4,4',5,5'-tetracyan-2,2'-bi -imidazole-N,N')-iridium) dicyan-(4,4',5,5'-tetracyan-2,2'-bi-imidazole-N,N') -platinum acetonitrile solvate.","","- C21 H18 M N10 O2 -","- C21 H21 N10 O2 Pt -","- C84 H84 N40 O8 Pt4 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","194481","2020-10-21","18:00:00",""
"2102516","6.707","0.001","17.023","0.004","22.938","0.002","90","","90","","90","","2618.9","0.8","0","","","","","","","","","","","5","C m c a","-C 2ac 2","64","","4-(2-Chloro-4,5-dimethoxybenzylidene)-2-methyl-5-oxazolone","","- C13 H12 Cl N O4 -","- C13 H12 Cl N O4 -","- C104 H96 Cl8 N8 O32 -","8","","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102517","23.1914","0.001","8.65","0.001","21.9","0.001","90","","90","","90","","4393.3","0.6","0","","","","","","","","","","","5","C 2 2 21","C 2c 2","20","","Insine 5'-monphosphate nnahydrate","","- C10 H33 N4 O18.5 P -","- C10 N4 O18 P -","- C80 N32 O144 P8 -","8","1","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102518","8.626","0.002","28.871","0.008","8.868","0.003","90","","99.02","0.02","90","","2181.2","1.1","0","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","catena-((mu!2$-Acetato-O,O')-(acetato-O,O')-(pyridine)-zinc(ii))","","- C18 H22 N2 O8 Zn2 -","- C18 N2 O8 Zn2 -","- C72 N8 O32 Zn8 -","4","1","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102519","11.78","0.002","9.734","0.002","8.401","0.002","90","","104.05","0.02","90","","934.5","0.3","0","","","","","","","","","","","5","I 1 2/m 1","-I 2y","12","","bis(Pyridine)-tetra-aqua-iron(ii) diacetate","","- C14 H24 Fe N2 O8 -","- C14 H24 Fe N2 O8 -","- C28 H48 Fe2 N4 O16 -","2","0.25","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","199471","2020-10-21","18:00:00",""
"2102520","17.257","0.004","5.533","0.001","18.053","0.004","90","","98.14","0.02","90","","1706.4","0.6","293","2","293","2","","","","","","","","7","I 1 2/a 1","-I 2ya","15","","trans-(1,4,8,11-Tetra-azacyclotetradecane)-dioxo-rhenium hexafluorophosphate","","- C10 H24 F6 N4 O2 P Re -","- C10 F6.04 N4 O2 P Re -","- C40 F24.16 N16 O8 P4 Re4 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoKα","","0.086","0.0771","","","0.1851","0.1919","","","","","","1.319","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102521","20.939","0.002","25.243","0.004","16.048","0.001","90","","90","","90","","8482.4","1.7","0","","","","","","","","","","","5","C c c a :2","-C 2a 2ac","68","","bis(mu!4$-N,N-Diethylcarbamato-O,O',O'',O''')-tetrakis(mu!3$-N,N-diethylcarba- mato-O,O',O'')-hexakis(mu!2$-N,N-diethylcarbamato-O,O')-hexa-iron","","- C60 H120 Fe6 N12 O24 -","- C60 Fe6 N12 O24 -","- C240 Fe24 N48 O96 -","4","0.25","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102522","29.327","0.012","16.743","0.007","19.458","0.006","90","","90","","90","","9554","6","0","","","","","","","","","","","4","C 2 2 21","C 2c 2","20","","bis(2,2'-bis(p-tolylphosphin)-1,1-binaphthyl)-palladium(0) benzene solvate","","- C120 H104 P4 Pd -","- C120 P4 Pd -","- C480 P16 Pd4 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102523","30.123","0.013","7.564","0.006","11.044","0.006","90","","91.27","0.01","90","","2516","3","293","2","293","2","","","","","","","","7","I 1 2/a 1","-I 2ya","15","","bis(4-Amin-N-2-thiazolylbenzenesulfonamide-N)-dichloro-methanl-copper(ii) bis(Sulfathiazole-N)-dichloro-methanl-copper(ii)","","- C19 H22 Cl2 Cu N6 O5 S4 -","- C19 Cl2 Cu N6 O5 S4 -","- C76 Cl8 Cu4 N24 O20 S16 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoKα","","0.055","0.053","","","0.1556","0.1562","","","","","","1.163","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102524","15.2963","0.0019","6.2028","0.0007","17.815","0.0018","90","","106.196","0.004","90","","1623.2","0.3","0","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-(tetrakis(mu!2$-4-Aminbenzoato)-diaqua-di-cadmium tetrahydrate)","","- C14 H18 Cd N2 O7 -","- C14 Cd N2 O7 -","- C56 Cd4 N8 O28 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102525","10.391","0.002","7.252","0.003","20.662","0.002","90","","97.47","0.02","90","","1543.8","0.7","0","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-Ferrocenylmethylene-2-phenyl-4H-oxazol-5-one","","- C20 H15 Fe N O2 -","- C20 H15 Fe N O2 -","- C80 H60 Fe4 N4 O8 -","4","1","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","199471","2020-10-21","18:00:00",""
"2102526","13.303","0.003","7.835","0.002","18.169","0.004","90","","90","","90","","1893.7","0.8","0","","293","2","","","","","","","","5","P m n a","-P 2ac 2","53","","bis((mu!2$-Chloro)-diaqua-(2,4-pentanedione-O,O')-magnesium) diaqua-bis(2,4-pe ntanedione-O,O')-magnesium dichloride","","- C20 H44 Cl6 Mg3 O14 -","- C20 Cl6 Mg3 O14 -","- C40 Cl12 Mg6 O28 -","2","0.25","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoKα","","0.166","0.129","","","0.4471","0.4726","","","","","","2.65","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102527","20.639","0.003","16.657","0.003","6.705","0.003","90","","90","","90","","2305.1","1.2","0","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","tris((mu!2$-Cyan)-tetracarbonyl-rhenium)","","- C12 N6 O12 Re3 -","- C12 N6 O12 Re3 -","- C48 N24 O48 Re12 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102528","5.628","0.001","7.207","0.002","13.126","0.002","90","","100.12","0.06","90","","524.1","0.2","0","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","2-(4'-Cyanphenylthio)-5-methylthiadiazole","","- C10 H7 N3 S2 -","- C10 H7 N3 S2 -","- C20 H14 N6 S4 -","2","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102529","11.183","0.003","11.183","0.003","3.525","0.002","90","","90","","90","","440.8","0.3","0","","","","","","","","","","","4","P 42/m","-P 4c","84","","trans-bis(mu!2$-Chloro)-dichloro-dicarbonyl-di-platinum(ii)","","- C2 Cl4 O2 Pt2 -","- C2 Cl4 O2 Pt2 -","- C4 Cl8 O4 Pt4 -","2","0.25","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102530","7.11","0.004","6.993","0.004","7.678","0.004","90","","117.04","0.04","90","","340","0.3","0","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","Dihydro-1H-pyrrolizine-3,5(2H,6H)-dione","","- C7 H9 N O2 -","- C7 N O2 -","- C14 N2 O4 -","2","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102531","17.514","0.004","10.639","0.002","20.106","0.004","90","","102.29","0.03","90","","3660.5","1.4","0","","293","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","Dichloro-(S-methyl beta-N-((2-hydroxyphenyl)ethylidene)dithiocarbazato)-bis (triphenylphosphine)-rhenium(v)","","- C38 H33 Cl2 N2 P2 Re S2 -","- C38 Cl2 N2 P2 Re S2 -","- C152 Cl8 N8 P8 Re4 S8 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoKα","","0.0498","0.0492","","","0.2545","0.2588","","","","","","1.182","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102532","16.409","0.003","10.506","0.004","7.825","0.003","90","","90","","90","","1349","0.8","0","","","","","","","","","","","4","C m c a","-C 2ac 2","64","","bis(eta$6!-Benzene)-chromium hydroxide trihydrate","","- C12 H19 Cr O4 -","- C12 H12 Cr O4 -","- C48 H48 Cr4 O16 -","4","","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102533","11.0341","0.001","16.814","0.002","10.844","0.001","90","","90","","90","","2011.9","0.4","0","","","","","","","","","","","6","C m c m","-C 2c 2","63","","mer,trans-Trichloro-phenylimido-bis(trimethylphosphine)-rhenium","","- C12 H23 Cl3 N P2 Re -","- C12 H23 Cl3 N P2 Re -","- C48 H92 Cl12 N4 P8 Re4 -","4","0.25","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","199781","2020-10-21","18:00:00",""
"2102534","11.2624","","9.711","","25.998","","90","","90","","90","","2843.38","","0","","","","","","","","","","","3","C m c m","-C 2c 2","63","","mu!3$-eta$4!,eta$4!-Buta-1,3-dien-1,4-diyl)-(mu!2$-hydrido)-tris (eta$4!-cyclo-octa-1,5-diene)-tri-iridium","","- C12 H13 Ir3 -","- C12 Ir3 -","- C48 Ir12 -","4","0.25","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.71073","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102535","15.592","0.002","8.642","0.002","16.677","0.002","90","","114.773","0.009","90","","2040.4","0.6","0","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","bis(1,4-Dimethyl-9-triptycyl)ethyne chloroform solvate","","- C48 H36 Cl6 -","- C48 Cl6 -","- C96 Cl12 -","2","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102536","13.869","0.004","10.851","0.003","12.799","0.005","90","","90","","90","","1926.2","1.1","293","2","293","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","tris(1,2-Di-imidobenzene)-technetium(vii) pertechnetate","","- C18 H18 N6 O4 Tc2 -","- C18 N6 Tc2 -","- C72 N24 Tc8 -","4","0.5","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoKα","","0.1215","0.1215","","","0.6052","0.6059","","","","","","3.25","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102537","8.929","0.002","8.437","0.002","7.542","0.002","90","","92.65","0.03","90","","567.6","0.2","0","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(n-propylamine)dichloropalladium(II)","","- C6 H18 Cl2 N2 Pd -","- C6 H18 Cl2 N2 Pd -","- C12 H36 Cl4 N4 Pd2 -","2","0.25","BS0022","Prof. Clemente Dore Augusto; Prof. Marzotto Armando","30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum","Acta Crystallographica Section B","2004","60","3","287","292","10.1107/S0108768104006391","","","0.7107","MoK\α","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102538","11.253","0.002","13.75","0.002","29.289","0.006","78.01","0.02","89.72","0.02","81.16","0.02","4378.6","1.4","90","0.2","90","0.2","","","","","","","","4","P -1","-P 1","2","","1-(perfluorobutyl)undecanoic acid","","- C15 H21 F9 O2 -","- C15 H21 F9 O2 -","- C150 H210 F90 O20 -","10","5","DE5003","Lehmler, Hans-Joachim; Parkin, Sean; Brock, Carolyn Pratt","Packing conflicts in the <i>Z</i>' = 5 structure of CF~3~(CF~2~)~3~(CH~2~)~10~COOH","Acta Crystallographica Section B","2004","60","3","325","332","10.1107/S0108768104005609","","","0.71073","MoKα","","0.1305","0.0495","","","0.0869","0.107","","","","","","0.97","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102539","14.0059","0.0001","5.1399","0.0001","41.9853","0.0006","90","","90","","90","","3022.48","0.08","78","2","78","2","","","","","","","","4","P n a 21","P 2c -2n","33","","alpha form of 6-(2',4'-dinitrobenzyl)-2,2'-bipyridine","","- C17 H12 N4 O4 -","- C17 H12 N4 O4 -","- C136 H96 N32 O32 -","8","2","OG0001","Ohashi, Yuji","Packing-dependent photochromism: the case of photoinduced intramolecular proton transfer in 6-(2',4'-dinitrobenzyl)-2,2'-bipyridine","Acta Crystallographica Section B","2004","60","3","343","349","10.1107/S0108768104005506","","","0.71073","MoKα","","0.1017","0.064","","","0.1564","0.1794","","","","","","1.033","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102540","20.836","0.0003","5.2746","0.0001","14.0971","0.0002","90","","104.457","0.001","90","","1500.24","0.04","78","2","78","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","gamma form of 6-(2',4'-dinitrobenzyl)-2,2'-bipyridine","","- C17 H12 N4 O4 -","- C17 H12 N4 O4 -","- C68 H48 N16 O16 -","4","1","OG0001","Ohashi, Yuji","Packing-dependent photochromism: the case of photoinduced intramolecular proton transfer in 6-(2',4'-dinitrobenzyl)-2,2'-bipyridine","Acta Crystallographica Section B","2004","60","3","343","349","10.1107/S0108768104005506","","","0.71073","MoKα","","0.0573","0.0489","","","0.1413","0.1526","","","","","","1.112","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102541","8.7336","0.0004","10.959","0.0007","17.2709","0.001","91.232","0.004","92.703","0.004","109.472","0.004","1555.53","0.16","345","2","345","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C66 H72 O18 -","6","3","WS5009","Fernandes, Manuel A.; Levendis, Demetrius C.; Schoening, F. R. Ludwig","A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid: single-to-single-crystal phase transformation and mechanism","Acta Crystallographica Section B","2004","60","3","300","314","10.1107/S0108768104009048","","","0.71073","MoKα","","0.1022","0.0494","","","0.1262","0.1524","","","","","","1.021","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102542","8.7373","0.0005","11.0167","0.0008","17.295","0.001","91.187","0.004","92.775","0.005","108.938","0.004","1571.62","0.18","375","2","375","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C66 H72 O18 -","6","3","WS5009","Fernandes, Manuel A.; Levendis, Demetrius C.; Schoening, F. R. Ludwig","A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid: single-to-single-crystal phase transformation and mechanism","Acta Crystallographica Section B","2004","60","3","300","314","10.1107/S0108768104009048","","","0.71073","MoKα","","0.1554","0.0492","","","0.1169","0.1569","","","","","","0.876","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102543","8.6759","0.0011","11.0003","0.0013","17.299","0.002","92.552","0.003","92.347","0.002","111.155","0.003","1535.3","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C66 H72 O18 -","6","3","WS5009","Fernandes, Manuel A.; Levendis, Demetrius C.; Schoening, F. R. Ludwig","A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid: single-to-single-crystal phase transformation and mechanism","Acta Crystallographica Section B","2004","60","3","300","314","10.1107/S0108768104009048","","","0.71073","MoKα","","0.16","0.0678","","","0.1724","0.2202","","","","","","0.904","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102544","8.6452","0.0013","10.8577","0.0017","17.262","0.003","92.47","0.003","92.102","0.003","112.563","0.003","1492.4","0.4","173","2","173","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C66 H72 O18 -","6","3","WS5009","Fernandes, Manuel A.; Levendis, Demetrius C.; Schoening, F. R. Ludwig","A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid: single-to-single-crystal phase transformation and mechanism","Acta Crystallographica Section B","2004","60","3","300","314","10.1107/S0108768104009048","","","0.71069","MoKα","","0.1075","0.053","","","0.117","0.1357","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102545","8.6452","0.0013","10.8577","0.0017","17.262","0.003","92.47","0.003","92.102","0.003","112.563","0.003","1492.4","0.4","173","2","173","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C66 H72 O18 -","6","3","WS5010","Fernandes, Manuel A.; Levendis, D. C.","Photodimerization of the α'-polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I. Monitoring the reaction at 293K","Acta Crystallographica Section B","2004","60","3","315","324","10.1107/S0108768104007955","","","0.71069","MoKα","","0.1075","0.053","","","0.117","0.1357","","","","","","1.033","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102546","8.6164","0.001","10.8765","0.0014","17.292","0.002","93.157","0.002","92.001","0.002","112.657","0.003","1490.4","0.3","173","2","173","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C66 H72 O18 -","6","3","WS5010","Fernandes, Manuel A.; Levendis, D. C.","Photodimerization of the α'-polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I. Monitoring the reaction at 293K","Acta Crystallographica Section B","2004","60","3","315","324","10.1107/S0108768104007955","","","0.71069","MoKα","","0.1136","0.0525","","","0.1176","0.1416","","","","","","1.002","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102547","8.4919","0.0013","10.9148","0.0017","17.372","0.003","96.027","0.003","91.772","0.003","111.956","0.003","1480.8","0.4","173","2","173","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C66 H72 O18 -","6","3","WS5010","Fernandes, Manuel A.; Levendis, D. C.","Photodimerization of the α'-polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I. Monitoring the reaction at 293K","Acta Crystallographica Section B","2004","60","3","315","324","10.1107/S0108768104007955","","","0.71073","MoKα","","0.1386","0.0624","","","0.1421","0.1715","","","","","","1.034","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102548","8.3863","0.0013","10.9711","0.0018","17.427","0.003","98.323","0.003","91.809","0.003","111.336","0.003","1471.6","0.4","173","2","173","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C66 H72 O18 -","6","3","WS5010","Fernandes, Manuel A.; Levendis, D. C.","Photodimerization of the α'-polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I. Monitoring the reaction at 293K","Acta Crystallographica Section B","2004","60","3","315","324","10.1107/S0108768104007955","","","0.71073","MoKα","","0.1169","0.0543","","","0.1181","0.1395","","","","","","0.985","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102549","8.3099","0.0012","11.0026","0.0016","17.471","0.003","99.768","0.003","91.912","0.003","110.392","0.003","1468.2","0.4","173","2","173","2","","","","","","","","3","P -1","-P 1","2","ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid","(E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid","","- C33 H36 O9 -","- C33 H36 O9 -","- C66 H72 O18 -","2","1","WS5010","Fernandes, Manuel A.; Levendis, D. C.","Photodimerization of the α'-polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I. Monitoring the reaction at 293K","Acta Crystallographica Section B","2004","60","3","315","324","10.1107/S0108768104007955","","","0.71073","MoKα","","0.0878","0.0455","","","0.1014","0.1158","","","","","","1.007","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102550","7.6044","0.0001","7.6044","0.0001","2.9063","0.0001","90","","90","","120","","145.546","0.006","295","","295","","","","","","","","","2","P 63/m","-P 6c","176","β silicon nitride","","","- N4 Si3 -","- N4 Si3 -","- N8 Si6 -","2","0.166667","AV5009","du Boulay, D.; Ishizawa, N.; Atake, T.; Streltsov, V.; Furuya, K.; Munakata, F.","Synchrotron X-ray and <i>ab initio</i> studies of β-Si~3~N~4~","Acta Crystallographica Section B","2004","60","4","388","405","10.1107/S010876810401393X","","","0.75022","synx","","0.0196","0.0196","","0.0146","","0.0146","","","2.0102","","","2.0102","","","","has coordinates","201912","2020-10-21","18:00:00",""
"2102551","7.6044","0.0001","7.6044","0.0001","2.9063","0.0001","90","","90","","120","","145.546","0.006","295","","295","","","","","","","","","2","P 63","P 6c","173","β silicon nitride","","","- N4 Si3 -","- N4 Si3 -","- N8 Si6 -","2","0.333333","AV5009","du Boulay, D.; Ishizawa, N.; Atake, T.; Streltsov, V.; Furuya, K.; Munakata, F.","Synchrotron X-ray and <i>ab initio</i> studies of β-Si~3~N~4~","Acta Crystallographica Section B","2004","60","4","388","405","10.1107/S010876810401393X","","","0.75022","synx","","0.0184","0.0184","","0.0135","","0.0135","","","1.8771","","","1.8771","","","","has coordinates","201912","2020-10-21","18:00:00",""
"2102552","7.6015","0.0003","7.6015","0.0003","2.9061","0.0001","90","","90","","120","","145.425","0.013","200","","295","","","","","","","","","2","P 63/m","-P 6c","176","β silicon nitride","","","- N4 Si3 -","- N4 Si3 -","- N8 Si6 -","2","0.166667","AV5009","du Boulay, D.; Ishizawa, N.; Atake, T.; Streltsov, V.; Furuya, K.; Munakata, F.","Synchrotron X-ray and <i>ab initio</i> studies of β-Si~3~N~4~","Acta Crystallographica Section B","2004","60","4","388","405","10.1107/S010876810401393X","","","0.75037","synx","","0.0136","0.0136","","0.0114","","0.0114","","","1.8857","","","1.8857","","","","has coordinates","201912","2020-10-21","18:00:00",""
"2102553","7.6015","0.0003","7.6015","0.0003","2.9061","0.0001","90","","90","","120","","145.425","0.013","200","","295","","","","","","","","","2","P 63","P 6c","173","β silicon nitride","","","- N4 Si3 -","- N4 Si3 -","- N8 Si6 -","2","0.333333","AV5009","du Boulay, D.; Ishizawa, N.; Atake, T.; Streltsov, V.; Furuya, K.; Munakata, F.","Synchrotron X-ray and <i>ab initio</i> studies of β-Si~3~N~4~","Acta Crystallographica Section B","2004","60","4","388","405","10.1107/S010876810401393X","","","0.75037","synx","","0.0129","0.0129","","0.0106","","0.0106","","","1.7564","","","1.7564","","","","has coordinates","201912","2020-10-21","18:00:00",""
"2102554","7.602","0.0002","7.602","0.0002","2.906","0.0001","90","","90","","120","","145.439","0.009","150","","295","","","","","","","","","2","P 63/m","-P 6c","176","β silicon nitride","","","- N4 Si3 -","- N4 Si3 -","- N8 Si6 -","2","0.166667","AV5009","du Boulay, D.; Ishizawa, N.; Atake, T.; Streltsov, V.; Furuya, K.; Munakata, F.","Synchrotron X-ray and <i>ab initio</i> studies of β-Si~3~N~4~","Acta Crystallographica Section B","2004","60","4","388","405","10.1107/S010876810401393X","","","0.75037","synx","","0.0143","0.0143","","0.0136","","0.0136","","","1.8369","","","1.8369","","","","has coordinates","201912","2020-10-21","18:00:00",""
"2102555","7.602","0.0002","7.602","0.0002","2.906","0.0001","90","","90","","120","","145.439","0.009","150","","295","","","","","","","","","2","P 63","P 6c","173","β silicon nitride","","","- N4 Si3 -","- N4 Si3 -","- N8 Si6 -","2","0.333333","AV5009","du Boulay, D.; Ishizawa, N.; Atake, T.; Streltsov, V.; Furuya, K.; Munakata, F.","Synchrotron X-ray and <i>ab initio</i> studies of β-Si~3~N~4~","Acta Crystallographica Section B","2004","60","4","388","405","10.1107/S010876810401393X","","","0.75037","synx","","0.0149","0.0149","","0.0136","","0.0136","","","1.841","","","1.841","","","","has coordinates","201912","2020-10-21","18:00:00",""
"2102556","11.792","0.001","3.9214","0.0004","10.189","0.001","90","","100.596","0.002","90","","463.12","0.08","295","","295","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Li3 O13 V6 -","- Li3 O13 V6 -","- Li6 O26 V12 -","2","0.25","BM5009","Höwing, Jonas; Gustafsson, Torbjörn; Thomas, John O.","Li~3+{δ~}V~6~O~13~: a short-range-ordered lithium insertion mechanism","Acta Crystallographica Section B","2004","60","4","382","387","10.1107/S0108768104013096","","","0.56083","AgKα","","0.0567","0.0567","","","0.0593","0.0593","","","","","","2.09","","","","has coordinates","133633","2020-10-21","18:00:00",""
"2102557","11.7236","0.0006","3.9155","0.0002","10.1521","0.0005","90","","100.592","0.002","90","","458.08","0.04","295","","295","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Li3.25 O13 V6 -","- Li3.2478 O13 V6 -","- Li6.4956 O26 V12 -","2","0.25","BM5009","Höwing, Jonas; Gustafsson, Torbjörn; Thomas, John O.","Li~3+{δ~}V~6~O~13~: a short-range-ordered lithium insertion mechanism","Acta Crystallographica Section B","2004","60","4","382","387","10.1107/S0108768104013096","","","0.872","synchrotron","","0.0293","0.0293","","","0.048","0.048","","","","","","3.24","","","","has coordinates","133633","2020-10-21","18:00:00",""
"2102558","11.6666","0.0001","8.1343","0.0001","23.8366","0.0002","90","","99.6985","0.0006","90","","2229.75","0.04","160","1","160","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutyl)pentasulfane","","- C16 H24 Cl2 O2 S5 -","- C16 H24 Cl2 O2 S5 -","- C64 H96 Cl8 O8 S20 -","4","1","CK5003","Rae, David; Linden, Anthony; Majchrzak, Agnieszka; Mloston, Grzegorz; Heimgartner, Heinz","Bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)pentasulfane: an Occupancy Modulated Structure","Acta Crystallographica, Section B","2004","60","4","416","423","10.1107/S0108768104010699","","","0.71073","MoKα","","0.0517","0.0325","","","0.0782","0.0863","","","","","","1.035","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102559","11.6666","0.0001","8.1343","0.0001","23.8366","0.0002","90","","99.6985","0.0006","90","","2229.75","0.04","160","1","160","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutyl)pentasulfane","","- C16 H24 Cl2 O2 S5 -","- C16 H24 Cl2 O2 S5 -","- C64 H96 Cl8 O8 S20 -","4","1","CK5003","Rae, David; Linden, Anthony; Majchrzak, Agnieszka; Mloston, Grzegorz; Heimgartner, Heinz","Bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)pentasulfane: an Occupancy Modulated Structure","Acta Crystallographica, Section B","2004","60","4","416","423","10.1107/S0108768104010699","","","0.71073","MoKα","","","0.039","","","0.059","0.059","","","","","","1.42","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102560","4.185","0.0007","4.185","0.0007","4.185","0.0007","90","","90","","90","","73.3","0.02","190","1","190","1","","","","","","","","3","P m -3 m","-P 4 2 3","221","potassium manganese trifluoride","potassium manganese trifluoride","","- F3 K Mn -","- F3 K Mn -","- F3 K Mn -","1","0.0208333","LC5001","Ivanov, Yury; Tanaka, Kiyoaki","Electron density and electrostatic potential of KMnF~3~: A phase transition study","Acta Crystallographica, Section B","2004","60","3","359","368","10.1107/S0108768104009437","","","0.71069","MoKα","","","0.006","","","0.0086","0.0089","","","","","","0.99","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2102561","4.1869","0.0005","4.1869","0.0005","4.1869","0.0005","90","","90","","90","","73.4","0.02","240","1","240","1","","","","","","","","3","P m -3 m","-P 4 2 3","221","potassium manganese trifluoride","potassium manganese trifluoride","","- F3 K Mn -","- F3 K Mn -","- F3 K Mn -","1","0.0208333","LC5001","Ivanov, Yury; Tanaka, Kiyoaki","Electron density and electrostatic potential of KMnF~3~: A phase transition study","Acta Crystallographica, Section B","2004","60","3","359","368","10.1107/S0108768104009437","","","0.71069","MoKα","","","0.0064","","","0.009","0.0095","","","","","","1.02","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2102562","4.1893","0.0002","4.1893","0.0002","4.1893","0.0002","90","","90","","90","","73.52","0.01","298","1","298","1","","","","","","","","3","P m -3 m","-P 4 2 3","221","potassium manganese trifluoride","potassium manganese trifluoride","","- F3 K Mn -","- F3 K Mn -","- F3 K Mn -","1","0.0208333","LC5001","Ivanov, Yury; Tanaka, Kiyoaki","Electron density and electrostatic potential of KMnF~3~: A phase transition study","Acta Crystallographica, Section B","2004","60","3","359","368","10.1107/S0108768104009437","","","0.71069","MoKα","","","0.0053","","","0.0071","0.0076","","","","","","0.99","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2102563","7.7795","0.0002","19.6931","0.0006","4.90643","0.00011","90","","103.691","0.0015","90","","730.32","0.03","293","","293","","","","","","","","","3","P 1 21 1","P 2yb","4","hygroscopic alpha-lactose","4-O-beta-D-galactopyranosyl-D-glucopyranose","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","1","LC5007","Cyril Platteau; Jacques Lefebvre; Frederic Affouard; Patrick Derollez","<i>Ab initio</i> structure determination of the hygroscopic anhydrous form of α-lactose by powder X-ray diffraction","Acta Crystallographica Section B","2004","60","4","453","460","10.1107/S0108768104014375","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102564","3.6673","0.0006","9.7608","0.0019","11.8421","0.0015","97.647","0.013","90.219","0.013","100.537","0.016","412.87","0.12","296","2","296","2","","","","","","","","3","P -1","-P 1","2","2-hydroxyisophthalic acid","2-hydroxybenzene-1,2-dioic acid","","- C8 H8 O6 -","- C8 H8 O6 -","- C16 H16 O12 -","2","1","NA5013","Bawa, Shaleen; Coté, Marie L.; Dubois, Patrick; Lalancette, Roger A.; Thompson, Hugh W.","2-Hydroxyisophthalic acid: hydrogen-bonding patterns in the monohydrate and the tetraphenylphosphonium salt. An instance of dramatic acidity enhancement by symmetric, internally hydrogen-bonded anion stabilization","Acta Crystallographica Section B","2004","60","4","438","446","10.1107/S0108768104012686","","","0.71073","MoKα","","0.084","0.059","","","0.173","0.186","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102565","15.287","0.005","8.027","0.003","22.144","0.007","90","","101.15","0.02","90","","2666","1.6","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Tetraphenylphosphonium 2-hydroxyisophthalate","tetraphenylphosphonium 2-hydroxybenzene-1,3-dioate","","- C32 H25 O5 P -","- C32 H25 O5 P -","- C128 H100 O20 P4 -","4","1","NA5013","Bawa, Shaleen; Coté, Marie L.; Dubois, Patrick; Lalancette, Roger A.; Thompson, Hugh W.","2-Hydroxyisophthalic acid: hydrogen-bonding patterns in the monohydrate and the tetraphenylphosphonium salt. An instance of dramatic acidity enhancement by symmetric, internally hydrogen-bonded anion stabilization","Acta Crystallographica Section B","2004","60","4","438","446","10.1107/S0108768104012686","","","0.71073","MoKα","","0.133","0.063","","","0.113","0.137","","","","","","1.01","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102566","21.3279","0.0008","8.9299","0.0004","8.8382","0.0004","90","","99.4537","0.0017","90","","1660.43","0.12","120","2","120","2","","","","","","","","4","C 1 2 1","C 2y","5","","2,2',3,3',4,4'-Hexaacetato-6,6'-bis-O-methylsulfonyl-α,α'-trehalose","","- C26 H38 O21 S2 -","- C26 H38 O21 S2 -","- C52 H76 O42 S4 -","2","0.5","NA5016","Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.","Supramolecular structures of substituted α,α'-trehalose derivatives","Acta Crystallographica Section B","2004","60","4","461","471","10.1107/S0108768104010912","","","0.71073","MoKα","","0.0575","0.0514","","","0.132","0.1453","","","","","","1.051","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102567","18.1484","0.0009","21.1046","0.0009","23.4224","0.0014","90","","90","","90","","8971.1","0.8","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,2',3,3',4,4'-Hexaacetato-6,6'-bis-O-(4-toluenesulfonyl)-α,α'-trehalose","","- C38 H46 O21 S2 -","- C38 H46 O21 S2 -","- C304 H368 O168 S16 -","8","2","NA5016","Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.","Supramolecular structures of substituted α,α'-trehalose derivatives","Acta Crystallographica Section B","2004","60","4","461","471","10.1107/S0108768104010912","","","0.71073","MoKα","","0.1322","0.0596","","","0.1118","0.1364","","","","","","0.961","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102568","12.2281","0.0004","15.5803","0.0006","18.1066","0.0008","90","","90","","90","","3449.6","0.2","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,2',3,3',4,4'-Hexaacetato-6,6'-diazido-α,α'-trehalose ethanol solvate","","- C24.7 H34.1 N6 O15.35 -","- C24.7 H34.1 N6 O15.35 -","- C98.8 H136.4 N24 O61.4 -","4","1","NA5016","Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.","Supramolecular structures of substituted α,α'-trehalose derivatives","Acta Crystallographica Section B","2004","60","4","461","471","10.1107/S0108768104010912","","","0.71073","MoKα","","0.1312","0.0704","","","0.1614","0.1909","","","","","","0.993","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102569","8.8385","0.0002","21.8363","0.0008","8.0831","0.0002","90","","90","","90","","1560.04","0.08","120","2","120","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","2,2',3,3'-Tetraacetato-6,6'-bis(N-acetylamino)-α,α'-trehalose dihydrate","","- C24 H40 N2 O17 -","- C24 H40 N2 O17 -","- C48 H80 N4 O34 -","2","0.5","NA5016","Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.","Supramolecular structures of substituted α,α'-trehalose derivatives","Acta Crystallographica Section B","2004","60","4","461","471","10.1107/S0108768104010912","","","0.71073","MoKα","","0.0706","0.0546","","","0.1381","0.1475","","","","","","1.12","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102570","8.6093","0.0002","8.6093","0.0002","22.1566","0.0008","90","","90","","90","","1642.25","0.08","120","2","120","2","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","6,6'-diamino-α,α'-trehalose dihydrate","","- C12 H28 N2 O11 -","- C12 H28 N2 O11 -","- C48 H112 N8 O44 -","4","0.5","NA5016","Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.","Supramolecular structures of substituted α,α'-trehalose derivatives","Acta Crystallographica Section B","2004","60","4","461","471","10.1107/S0108768104010912","","","0.71073","MoKα","","0.0585","0.0434","","","0.1156","0.1256","","","","","","0.975","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102571","16.1564","0.0006","9.3589","0.0003","8.3326","0.0003","90","","96.333","0.001","90","","1252.25","0.08","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Iodo-N-(4-nitrobenzyl)aniline","","- C13 H11 I N2 O2 -","- C13 H11 I N2 O2 -","- C52 H44 I4 N8 O8 -","4","1","NA5018","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric iodo-<i>N</i>-(nitrobenzyl)anilines: interplay of hard and soft hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2004","60","4","472","480","10.1107/S0108768104012017","","","0.71073","MoKα","","0.0308","0.0277","","","0.0655","0.0668","","","","","","1.084","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102572","7.0966","0.0002","12.5908","0.0004","13.836","0.0006","90","","90","","90","","1236.27","0.08","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3-Iodo-N-(4-nitrobenzyl))aniline","","- C13 H11 I N2 O2 -","- C13 H11 I N2 O2 -","- C52 H44 I4 N8 O8 -","4","1","NA5018","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric iodo-<i>N</i>-(nitrobenzyl)anilines: interplay of hard and soft hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2004","60","4","472","480","10.1107/S0108768104012017","","","0.71073","MoKα","","0.042","0.0297","","","0.0469","0.0495","","","","","","1.013","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102573","21.2778","0.0015","8.1809","0.0005","7.2793","0.0004","90","","94.316","0.002","90","","1263.53","0.14","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Iodo-N-(3-nitrobenzyl))aniline","","- C13 H11 I N2 O2 -","- C13 H11 I N2 O2 -","- C52 H44 I4 N8 O8 -","4","1","NA5018","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric iodo-<i>N</i>-(nitrobenzyl)anilines: interplay of hard and soft hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2004","60","4","472","480","10.1107/S0108768104012017","","","0.71073","MoKα","","0.0727","0.0352","","","0.058","0.0652","","","","","","0.998","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102574","8.1685","0.0001","10.8834","0.0002","15.4372","0.0002","76.9219","0.0009","80.0727","0.0007","74.2167","0.0007","1277.36","0.03","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","2-Iodo-N-(2-nitrobenzyl))aniline","","- C13 H11 I N2 O2 -","- C13 H11 I N2 O2 -","- C52 H44 I4 N8 O8 -","4","2","NA5018","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric iodo-<i>N</i>-(nitrobenzyl)anilines: interplay of hard and soft hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2004","60","4","472","480","10.1107/S0108768104012017","","","0.71073","MoKα","","0.0416","0.038","","","0.1034","0.106","","","","","","1.137","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102575","5.0472","0.0002","11.3381","0.0005","16.8796","0.0007","90","","94.331","0.003","90","","963.19","0.07","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","3-carboethoxy-6-benzyloxy-4-methoxymethyl-beta carboline","","- C23 H22 N2 O4 -","- C23 H22 N2 O4 -","- C46 H44 N4 O8 -","2","1","NA5019","Ferretti, Valeria; Gilli, Paola; Borea, Pier Andrea","Structural features controlling the binding of β-carbolines to the benzodiazepine receptor","Acta Crystallographica Section B","2004","60","4","481","489","10.1107/S0108768104013564","","","0.7107","MoKα","","0.0543","0.0434","","","0.0978","0.1033","","","","","","1.077","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102576","9.9033","0.0005","11.5758","0.0004","17.1805","0.0009","90","","90","","90","","1969.55","0.16","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","ZK91296","3-carboxyethoxy-5-benzyloxy-4-methoxymethyl-beta-carboline","","- C23 H22 N2 O4 -","- C23 H22 N2 O4 -","- C92 H88 N8 O16 -","4","1","NA5019","Ferretti, Valeria; Gilli, Paola; Borea, Pier Andrea","Structural features controlling the binding of β-carbolines to the benzodiazepine receptor","Acta Crystallographica Section B","2004","60","4","481","489","10.1107/S0108768104013564","","","0.7107","MoKα","","0.0785","0.0482","","","0.0974","0.1105","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102577","14.3632","0.0005","7.6804","0.0002","19.6712","0.0007","90","","90.934","0.0012","90","","2169.74","0.12","293","","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","3-carbomethylamide-beta-carboline","3-carbomethylamide-beta-carboline","","- C13 H11 N3 O -","- C13 H11 N3 O -","- C104 H88 N24 O8 -","8","1","NA5019","Ferretti, Valeria; Gilli, Paola; Borea, Pier Andrea","Structural features controlling the binding of β-carbolines to the benzodiazepine receptor","Acta Crystallographica Section B","2004","60","4","481","489","10.1107/S0108768104013564","","","0.7107","MoKα","","0.0723","0.0482","","","0.1253","0.1484","","","","","","1.125","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102578","16.9891","0.0004","12.5409","0.0003","13.7967","0.0004","90","","121.896","0.0011","90","","2495.67","0.11","150","","150","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","harmine hydrochloride","1-methyl-7-methoxy-beta-carboline hydrochloride hemihydrate","","- C13 H14 Cl N2 O1.5 -","- C13 H14 Cl N2 O1.5 -","- C104 H112 Cl8 N16 O12 -","8","1","NA5019","Ferretti, Valeria; Gilli, Paola; Borea, Pier Andrea","Structural features controlling the binding of β-carbolines to the benzodiazepine receptor","Acta Crystallographica Section B","2004","60","4","481","489","10.1107/S0108768104013564","","","0.7107","MoKα","","0.0819","0.0472","","","0.1058","0.1285","","","","","","1.136","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102579","10.5077","0.0009","13.2881","0.0012","13.515","0.0012","90","","101.924","0.001","90","","1846.3","0.3","90","0.2","90","0.2","","","","","","","","5","P 1 21 1","P 2yb","4","knime","HIV protease inhibitor KNI272: iQoa-Mta-Apns-Thz-tBu methanol","","- C34 H45 N5 O7 S2 -","- C34 H45 N5 O7 S2 -","- C68 H90 N10 O14 S4 -","2","1","OG5001","Doi, Mitsunobu; Kimura, Tooru; Ishida, Toshimasa; Kiso, Yoshiaki","Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor: methanol, acetone and dimethylsulfoxide solvated forms of 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-<i>N</i>-<i>tert</i>-butyl-1,3-thiazolidine-4-carboxamide","Acta Crystallographica Section B","2004","60","4","433","437","10.1107/S0108768104013047","","","0.71073","MoKα","","0.0349","0.0333","","","0.0835","0.0846","","","","","","1.026","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102580","29.39","0.006","12.882","0.003","10.609","0.002","90","","103.373","0.003","90","","3907.7","1.4","90","0.2","90","0.2","","","","","","","","5","C 1 2 1","C 2y","5","","HIV protease inhibitor KNI272: iQoa-Mta-Apns-Thz-tBu dimethylsuloxide","","- C35 H47 N5 O7 S3 -","- C35 H47 N5 O7 S3 -","- C140 H188 N20 O28 S12 -","4","1","OG5001","Doi, Mitsunobu; Kimura, Tooru; Ishida, Toshimasa; Kiso, Yoshiaki","Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor: methanol, acetone and dimethylsulfoxide solvated forms of 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-<i>N</i>-<i>tert</i>-butyl-1,3-thiazolidine-4-carboxamide","Acta Crystallographica Section B","2004","60","4","433","437","10.1107/S0108768104013047","","","0.71073","MoKα","","0.0526","0.0443","","","0.1136","0.1184","","","","","","0.992","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102581","10.6395","0.0007","13.213","0.0009","14.6921","0.001","90","","98.931","0.001","90","","2040.4","0.2","90","0.2","90","0.2","","","","","","","","5","P 1 21 1","P 2yb","4","knia","HIV protease inhibitor KNI272: iQoa-Mta-Apns-Thz-tBu diacetone","","- C39 H53 N5 O8 S2 -","- C39 H53 N5 O8 S2 -","- C78 H106 N10 O16 S4 -","2","1","OG5001","Doi, Mitsunobu; Kimura, Tooru; Ishida, Toshimasa; Kiso, Yoshiaki","Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor: methanol, acetone and dimethylsulfoxide solvated forms of 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-<i>N</i>-<i>tert</i>-butyl-1,3-thiazolidine-4-carboxamide","Acta Crystallographica Section B","2004","60","4","433","437","10.1107/S0108768104013047","","","0.71073","MoKα","","0.0295","0.0286","","","0.0729","0.0736","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102582","7.114","0.0002","3.57177","0.0001","6.2846","0.00017","90","","90.069","0.003","90","","159.689","0.008","293","","295","","","","","","","","","2","P 1 21/m 1","-P 2yb","11","vanadium pentoxide","divanadium pentoxide","","- O5 V2 -","- O5 V2 -","- O10 V4 -","2","0.5","SN0038","Filonenko, V. P.; Sundberg, M.; Werner, P.-E.; Zibrov, I. P.","Structure of a high-pressure phase of vanadium pentoxide, β-V~2~O~5~","Acta Crystallographica Section B","2004","60","4","375","381","10.1107/S0108768104012881","","neutron","1.47","neutron","","","","","","","","","","1.07","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102584","11.9503","0.0019","7.9347","0.0013","12.1664","0.0019","90","","118.321","0.003","90","","1015.6","0.3","300","","300","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-benzylideneaniline","","- C13 H11 N -","- C13 H11 N -","- C52 H44 N4 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0858","0.0461","","","0.1117","0.1354","","","","","","1.004","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102585","11.8429","0.0009","7.7182","0.0005","12.1211","0.0009","90","","118.341","0.001","90","","975.14","0.12","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-benzylideneaniline","","- C13 H11 N -","- C13 H11 N -","- C52 H44 N4 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0427","0.0351","","","0.0953","0.103","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102586","6.6639","0.0007","30.878","0.003","7.6091","0.0009","90","","133.576","0.002","90","","1134.3","0.2","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-benzylidene-4-carboxyaniline","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C56 H44 N4 O8 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0698","0.0603","","","0.1536","0.1596","","","","","","1.112","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102587","6.6193","0.0005","30.381","0.002","7.5764","0.0006","90","","134.151","0.001","90","","1093.21","0.14","90","","90","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-benzylidene-4-carboxyaniline","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C56 H44 N4 O8 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0466","0.0448","","","0.1123","0.1134","","","","","","1.133","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102588","15.5033","0.0012","7.2979","0.0005","12.7983","0.0008","90","","123.625","0.001","90","","1205.74","0.15","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-nitroaniline","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C56 H48 N8 O8 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.073","0.0441","","","0.1064","0.1253","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102589","15.4449","0.0013","7.107","0.0005","12.6557","0.0009","90","","123.37","0.001","90","","1160.15","0.15","90","","90","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-nitroaniline","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C56 H48 N8 O8 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0476","0.0368","","","0.1004","0.1095","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102590","12.8889","0.0008","7.1007","0.0004","14.0304","0.0008","90","","102.815","0.001","90","","1252.08","0.13","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(4-nitrobenzylidene)-4-methoxyaniline","","- C14 H12 N2 O3 -","- C14 H12 N2 O3 -","- C56 H48 N8 O12 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0675","0.0462","","","0.12","0.1414","","","","","","1.018","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102591","12.7478","0.0007","6.9429","0.0004","13.998","0.0008","90","","102.446","0.001","90","","1209.8","0.12","90","","90","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(4-nitrobenzylidene)-4-methoxyaniline","","- C14 H12 N2 O3 -","- C14 H12 N2 O3 -","- C56 H48 N8 O12 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.042","0.0381","","","0.106","0.1108","","","","","","1.05","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102592","7.1098","0.0005","12.5649","0.0009","14.3814","0.001","72.617","0.001","83.926","0.001","86.144","0.001","1218.33","0.15","300","","300","","","","","","","","","4","P -1","-P 1","2","","N-(4-nitrobenzylidene)-4-methylaniline","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C56 H48 N8 O8 -","4","2","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0791","0.0499","","","0.128","0.15","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102593","6.961","0.0004","12.3496","0.0007","14.3296","0.0008","73.168","0.001","82.719","0.001","85.061","0.001","1167.99","0.11","90","","90","","","","","","","","","4","P -1","-P 1","2","","N-(4-nitrobenzylidene)-4-methylaniline","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C56 H48 N8 O8 -","4","2","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0411","0.0375","","","0.1066","0.1105","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102594","10.2529","0.0006","12.644","0.0007","18.2037","0.001","90","","95.998","0.001","90","","2347","0.2","300","","300","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(4-methoxybenzylidene)aniline","","- C14 H13 N O -","- C14 H13 N O -","- C112 H104 N8 O8 -","8","2","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.1194","0.0566","","","0.113","0.1472","","","","","","1.012","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102595","10.0666","0.0013","12.6374","0.0017","17.732","0.002","90","","95.226","0.003","90","","2246.4","0.5","90","","90","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(4-methoxybenzylidene)aniline","","- C14 H13 N O -","- C14 H13 N O -","- C112 H104 N8 O8 -","8","2","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0546","0.0425","","","0.1079","0.1176","","","","","","1.029","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102596","12.2403","0.0008","13.8088","0.0009","7.4287","0.0005","90","","90","","90","","1255.63","0.14","300","","300","","","","","","","","","4","P n a 21","P 2c -2n","33","","N-(4-methoxybenzylidene)-4-methylaniline","","- C15 H15 N O -","- C15 H15 N O -","- C60 H60 N4 O4 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0773","0.0545","","","0.1415","0.1614","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102597","12.0319","0.0017","13.819","0.0019","7.263","0.001","90","","90","","90","","1207.6","0.3","90","","90","","","","","","","","","4","P n a 21","P 2c -2n","33","","N-(4-methoxybenzylidene)-4-methylaniline","","- C15 H15 N O -","- C15 H15 N O -","- C60 H60 N4 O4 -","4","1","BK5007","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Torsional vibration and central bond length of <i>N</i>-benzylideneanilines","Acta Crystallographica Section B","2004","60","5","578","588","10.1107/S0108768104016532","","","0.71073","MoKα","","0.0356","0.0338","","","0.091","0.0925","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102598","14.6363","0.0011","10.8175","0.0008","14.7228","0.0011","90","","101.943","0.001","90","","2280.6","0.3","300","","300","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(4-nitrobenzylidene)aniline","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C104 H80 N16 O16 -","8","2","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.1245","0.0649","","","0.1367","0.1741","","","","","","1.032","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102599","14.4053","0.0011","10.7367","0.0008","14.7627","0.0012","90","","101.617","0.002","90","","2236.5","0.3","200","","200","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(4-nitrobenzylidene)aniline","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C104 H80 N16 O16 -","8","2","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0671","0.0466","","","0.1138","0.1309","","","","","","1.024","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102600","14.2105","0.0012","10.6596","0.0009","14.8045","0.0012","90","","101.228","0.002","90","","2199.6","0.3","90","","90","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(4-nitrobenzylidene)aniline","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C104 H80 N16 O16 -","8","2","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0463","0.0391","","","0.1059","0.112","","","","","","1.021","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102601","5.9663","0.0005","7.3989","0.0007","13.7221","0.0012","90","","99.12","0.002","90","","598.09","0.09","300","","300","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","N-(4-chlorobenzylidene)-4-methylaniline","","- C14 H12 Cl N -","- C14 H12 Cl N -","- C28 H24 Cl2 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0781","0.0599","","","0.1746","0.1948","","","","","","1.081","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102602","5.9174","0.0005","7.2879","0.0006","13.7049","0.00011","90","","99.233","0.002","90","","583.37","0.07","200","","200","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","N-(4-chlorobenzylidene)-4-methylaniline","","- C14 H12 Cl N -","- C14 H12 Cl N -","- C28 H24 Cl2 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0604","0.053","","","0.1412","0.1477","","","","","","1.121","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102603","5.8827","0.0006","7.1953","0.0007","13.6919","0.0014","90","","99.385","0.002","90","","571.79","0.1","90","","90","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","N-(4-chlorobenzylidene)-4-methylaniline","","- C14 H12 Cl N -","- C14 H12 Cl N -","- C28 H24 Cl2 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0628","0.0591","","","0.1378","0.1414","","","","","","0.602","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102604","9.8766","0.0007","4.8839","0.0004","12.0187","0.0009","90","","90.499","0.001","90","","579.72","0.08","300","","300","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0645","0.0518","","","0.1371","0.1489","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102605","9.8649","0.0006","4.8663","0.0003","11.9484","0.0008","90","","90.518","0.001","90","","573.57","0.06","250","","250","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0565","0.0477","","","0.1271","0.1346","","","","","","1.076","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102606","9.8565","0.0006","4.8494","0.0003","11.8748","0.0007","90","","90.561","0.001","90","","567.57","0.06","200","","200","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0522","0.0454","","","0.1269","0.1342","","","","","","1.079","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102607","9.8477","0.0006","4.8327","0.0003","11.7991","0.0007","90","","90.631","0.001","90","","561.5","0.06","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0482","0.0433","","","0.1206","0.1261","","","","","","1.059","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102608","9.8184","0.0006","4.8159","0.0003","11.7536","0.0007","90","","90.689","0.001","90","","555.72","0.06","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0436","0.0406","","","0.1171","0.1207","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102609","9.7961","0.0006","4.8169","0.0003","11.7947","0.0007","90","","90.614","0.001","90","","556.52","0.06","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0457","0.0417","","","0.1185","0.1228","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102610","9.8177","0.0005","4.815","0.0003","11.7497","0.0006","90","","90.691","0.001","90","","555.39","0.05","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0442","0.0402","","","0.1145","0.1187","","","","","","1.056","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102611","9.8781","0.0007","4.8848","0.0004","12.0214","0.0009","90","","90.488","0.001","90","","580.04","0.08","300","","300","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0652","0.0508","","","0.1358","0.149","","","","","","1.059","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102612","9.8785","0.0007","4.8853","0.0003","12.0209","0.0008","90","","90.489","0.001","90","","580.1","0.07","300","","300","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0685","0.0535","","","0.145","0.1584","","","","","","1.065","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102613","9.7951","0.0005","4.8164","0.0003","11.7933","0.0007","90","","90.617","0.001","90","","556.34","0.06","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-(4-methylbenzylidene)-4-methylaniline","","- C15 H15 N -","- C15 H15 N -","- C30 H30 N2 -","2","0.5","BK5008","Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro","Conformational change of <i>N</i>-benzylideneanilines in crystals","Acta Crystallographica Section B","2004","60","5","589","597","10.1107/S0108768104016623","","","0.71073","MoKα","","0.0466","0.0426","","","0.12","0.1245","","","","","","1.054","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102614","4.2279","0.001","8.009","0.002","13.569","0.003","101.18","0.005","98.946","0.005","102.349","0.005","430.91","0.18","90","2","90","2","","","","","","","","6","P -1","-P 1","2","","bi-(4-pyridyl-N-oxide).1,4-diiodo-2,3,5,6-tetrafluorobenzene","","- C16 H8 F4 I2 N2 O2 -","- C16 H8 F4 I2 N2 O2 -","- C16 H8 F4 I2 N2 O2 -","1","0.5","BS5005","Riccardo Bianchi; Alessandra Forni; Tullio Pilati","Experimental Electron Density Study of the Supramolecular Aggregation between 4,4'-dipyridyl-N,N'-dioxide and 1,4-diiodotetrafluorobenzene at 90K","Acta Crystallographica, Section B","2004","60","4","559","568","10.1107/S0108768104014557","","","0.71073","MoKα","","0.0272","","","","","0.0504","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102615","16.0682","0.0006","16.0682","0.0006","11.5317","0.0009","90","","90","","120","","2578.4","0.2","105","2","105","2","","","","","","","","4","P 31 2 1","P 31 2""","152","","L-Isoleucyl-L-isoleucine nitrate","","- C13.08 H25 N3 O6 -","- C13.081 H25 N3 O6 -","- C78.486 H150 N18 O36 -","6","1","DE5006","Görbitz, Carl Henrik","A crystallographic titration of the dipeptide <small>L</small>-isoleucyl-<small>L</small>-isoleucine","Acta Crystallographica Section B","2004","60","5","569","577","10.1107/S0108768104014569","","","0.71073","MoKα","","0.1079","0.0682","","","0.1612","0.1808","","","","","","1.058","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102616","16.2957","0.0019","23.426","0.002","9.5842","0.0009","90","","90","","90","","3658.7","0.6","105","2","105","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","L-Isoleucyl-L-isoleucine L-Isoleucyl-L-isoleucinium nitrate acetonitrile solvate","","- C13.8 H27.2 N3.4 O4.7 -","- C13.812 H27.218 N3.399 O4.674 -","- C110.496 H217.744 N27.192 O37.392 -","8","2","DE5006","Görbitz, Carl Henrik","A crystallographic titration of the dipeptide <small>L</small>-isoleucyl-<small>L</small>-isoleucine","Acta Crystallographica Section B","2004","60","5","569","577","10.1107/S0108768104014569","","","0.71073","MoKα","","0.0545","0.0472","","","0.1238","0.129","","","","","","1.14","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102617","7.6341","0.0003","12.5335","0.0006","16.3923","0.0007","90","","90","","90","","1568.45","0.12","105","2","105","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Isoleucyl-L-isoleucine dihydrate","","- C12 H28 N2 O5 -","- C12 H28 N2 O5 -","- C48 H112 N8 O20 -","4","1","DE5006","Görbitz, Carl Henrik","A crystallographic titration of the dipeptide <small>L</small>-isoleucyl-<small>L</small>-isoleucine","Acta Crystallographica Section B","2004","60","5","569","577","10.1107/S0108768104014569","","","0.71073","MoKα","","0.0333","0.0294","","","0.0782","0.0795","","","","","","1.048","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102618","6.7765","0.0015","9.718","0.002","11.882","0.003","81.58","0.003","80.484","0.003","88.35","0.003","763.4","0.3","105","2","105","2","","","","","","","","4","P 1","P 1","1","","Ammonium L-Leucyl-L-Leucinate","","- C12 H27 N3 O3 -","- C12 H27 N3 O3 -","- C24 H54 N6 O6 -","2","2","DE5006","Görbitz, Carl Henrik","A crystallographic titration of the dipeptide <small>L</small>-isoleucyl-<small>L</small>-isoleucine","Acta Crystallographica Section B","2004","60","5","569","577","10.1107/S0108768104014569","","","0.71073","MoKα","","0.083","0.0443","","","0.0928","0.108","","","","","","0.983","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102619","11.667","0.011","10.803","0.011","15.868","0.016","90","","108.2","0.09","90","","1900","3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","catechol dinosylate","2-{[(4-nitrophenoxy)sulfonyl]oxy}phenyl 4-nitrophenyl sulfate","","- C18 H12 N2 O10 S2 -","- C18 H12 N2 O10 S2 -","- C72 H48 N8 O40 S8 -","4","0.5","DE5007","Munro, Orde Quentin; Mariah, Lynette","Conformational analysis: crystallographic, molecular mechanics and quantum chemical studies of C—H···O hydrogen bonding in the flexible bis(nosylate) derivative of catechol","Acta Crystallographica Section B","2004","60","5","598","608","10.1107/S0108768104019846","","","0.71073","MoKα","","0.0524","0.0458","","","0.1111","0.1157","","","","","","1.145","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102620","10.634","0.001","9.131","0.001","11.03","0.001","90","","108.076","0.002","90","","1018.14","0.17","150","5","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C10 H14 Br2 Cl6 N2 O2 Pt -","- C10 H14 Br2 Cl6 N2 O2 Pt -","- C20 H28 Br4 Cl12 N4 O4 Pt2 -","2","0.5","DE5008","Zordan, Fiorenzo; Brammer, Lee","Water molecules insert into N—H···Cl—<i>M</i> hydrogen bonds while <i>M</i>—Cl···<i>X</i>—C halogen bonds remain intact in dihydrates of halopyridinium hexachloroplatinates","Acta Crystallographica Section B","2004","60","5","512","519","10.1107/S0108768104016064","","","0.71073","MoKα","","0.0283","0.0235","","","0.0662","0.0688","","","","","","0.997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102621","7.968","0.002","7.32","0.002","18.243","0.004","90","","100.3","0.004","90","","1046.9","0.5","150","5","150","2","","","","","","","","7","P 1 2/n 1","-P 2yac","13","","","","- C10 H14 Cl6 I2 N2 O2 Pt -","- C10 H14 Cl6 I2 N2 O2 Pt -","- C20 H28 Cl12 I4 N4 O4 Pt2 -","2","0.5","DE5008","Zordan, Fiorenzo; Brammer, Lee","Water molecules insert into N—H···Cl—<i>M</i> hydrogen bonds while <i>M</i>—Cl···<i>X</i>—C halogen bonds remain intact in dihydrates of halopyridinium hexachloroplatinates","Acta Crystallographica Section B","2004","60","5","512","519","10.1107/S0108768104016064","","","0.71073","MoKα","","0.0594","0.039","","","0.0892","0.0969","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102622","7.395","0.002","11.002","0.002","13.727","0.003","97.453","0.003","95.101","0.003","103.968","0.003","1066.2","0.4","150","5","150","2","","","","","","","","7","P -1","-P 1","2","","","","- C10 H14 Cl6 I2 N2 O2 Pt -","- C10 H14 Cl6 I2 N2 O2 Pt -","- C20 H28 Cl12 I4 N4 O4 Pt2 -","2","1","DE5008","Zordan, Fiorenzo; Brammer, Lee","Water molecules insert into N—H···Cl—<i>M</i> hydrogen bonds while <i>M</i>—Cl···<i>X</i>—C halogen bonds remain intact in dihydrates of halopyridinium hexachloroplatinates","Acta Crystallographica Section B","2004","60","5","512","519","10.1107/S0108768104016064","","","0.71073","MoKα","","0.0744","0.0589","","","0.1821","0.1935","","","","","","1.034","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102623","4.797","0.002","7.673","0.002","15.654","0.004","96.98","0.02","97.03","0.02","103.34","0.02","549.7","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H6 Br I N2 O3 -","- C8 H6 Br I N2 O3 -","- C16 H12 Br2 I2 N4 O6 -","2","1","NA5014","Demartin, Francesco; Filippini, Giuseppe; Gavezzotti, Angelo; Rizzato, Silvia","X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano","Acta Crystallographica Section B","2004","60","5","609","620","10.1107/S0108768104014466","","","0.71073","MoKα","","0.0342","0.0313","","0.0984","0.0853","","","","","1.088","1.088","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102624","13.644","0.001","9.55","0.001","8.754","0.001","90","","121.31","0.02","90","","974.5","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C7 H5 N3 O6 -","- C7 H5 N3 O6 -","- C28 H20 N12 O24 -","4","0.5","NA5014","Demartin, Francesco; Filippini, Giuseppe; Gavezzotti, Angelo; Rizzato, Silvia","X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano","Acta Crystallographica Section B","2004","60","5","609","620","10.1107/S0108768104014466","","","0.71073","MoKα","","0.048","0.0342","","0.1465","0.1232","","","","0.811","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102625","7.7","0.002","8.329","0.002","8.694","0.002","87.89","0.01","65.1","0.01","67.33","0.01","461.4","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H5 N3 O6 -","- C7 H5 N3 O6 -","- C14 H10 N6 O12 -","2","1","NA5014","Demartin, Francesco; Filippini, Giuseppe; Gavezzotti, Angelo; Rizzato, Silvia","X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano","Acta Crystallographica Section B","2004","60","5","609","620","10.1107/S0108768104014466","","","0.71073","MoKα","","0.0419","0.0368","","0.1112","0.1059","","","","1.063","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102626","9.686","0.002","11.368","0.002","9.976","0.002","90","","98.74","0.02","90","","1085.7","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H9 N3 O5 -","- C9 H9 N3 O5 -","- C36 H36 N12 O20 -","4","1","NA5014","Demartin, Francesco; Filippini, Giuseppe; Gavezzotti, Angelo; Rizzato, Silvia","X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano","Acta Crystallographica Section B","2004","60","5","609","620","10.1107/S0108768104014466","","","0.71073","MoKα","","0.0597","0.0511","","0.1651","0.1519","","","","1.057","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102627","10.43","0.002","9.991","0.002","9.574","0.002","90","","99.51","0.01","90","","984","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H10 N2 O3 -","- C9 H10 N2 O3 -","- C36 H40 N8 O12 -","4","1","NA5014","Demartin, Francesco; Filippini, Giuseppe; Gavezzotti, Angelo; Rizzato, Silvia","X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano","Acta Crystallographica Section B","2004","60","5","609","620","10.1107/S0108768104014466","","","0.71073","MoKα","","0.0816","0.0482","","0.1573","0.135","","","","1.045","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102628","12.239","0.002","10.582","0.002","13.582","0.003","90","","90","","90","","1759","0.6","293","2","293","2","","","","","","","","4","C m c 21","C 2c -2","36","","","","- C14 H14 N6 O8 -","- C14 H14 N6 O8 -","- C56 H56 N24 O32 -","4","0.5","NA5014","Demartin, Francesco; Filippini, Giuseppe; Gavezzotti, Angelo; Rizzato, Silvia","X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano","Acta Crystallographica Section B","2004","60","5","609","620","10.1107/S0108768104014466","","","0.71073","MoKα","","0.0426","0.0368","","0.1193","0.1098","","","","1.146","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102629","10.0091","0.0016","10.0091","0.0016","22.467","0.006","90","","90","","90","","2250.8","0.8","293","2","293","2","","","","","","","Synthetic","4","I 41/a c d :2","-I 4bd 2c","142","Barium copper cyclosilicate","Barium copper cyclosilicate","Colinowensite","- Ba Cu O6 Si2 -","- Ba Cu O6 Si2 -","- Ba16 Cu16 O96 Si32 -","16","0.5","NA5017","Sparta, Karine M.; Roth, Georg","Reinvestigation of the structure of BaCuSi~2~O~6~ – evidence for a phase transition at high temperature","Acta Crystallographica Section B","2004","60","5","491","495","10.1107/S0108768104011644","","","0.71069","MoKα","","0.0592","0.0283","","","0.0414","0.0424","","","","","","1.261","","","","has coordinates","282068","2023-03-26","10:12:31",""
"2102630","7.1104","0.0013","7.1104","0.0013","11.175","0.003","90","","90","","90","","565","0.2","640","2","640","2","","","","","","","Synthetic","4","I 4/m m m","-I 4 2","139","Barium copper cyclosilicate","Barium copper cyclosilicate","","- Ba Cu O6 Si2 -","- Ba Cu O6 Si2 -","- Ba4 Cu4 O24 Si8 -","4","0.125","NA5017","Sparta, Karine M.; Roth, Georg","Reinvestigation of the structure of BaCuSi~2~O~6~ – evidence for a phase transition at high temperature","Acta Crystallographica Section B","2004","60","5","491","495","10.1107/S0108768104011644","","","0.71069","MoKα","","0.0217","0.0153","","","0.0249","0.0251","","","","","","1.023","","","","has coordinates","282068","2023-03-26","10:12:31",""
"2102631","25.169","0.003","15.018","0.003","19.429","0.004","90","","93.3","0.02","90","","7332","2","100","","100","","","","","","","","","5","C 1 2 1","C 2y","5","Ba@C74","endohedral Barium fullerene [74]","","- C122 H56 Ba Co N4 -","- C122 Ba Co N4 -","- C488 Ba4 Co4 N16 -","4","1","NA5020","Karen Friese; Martin Panthöfer; Guang Wu; Martin Jansen","?","Acta Crystallographica, Section B","2004","60","4","520","527","10.1107/S010876810401451X","","","0.643","synchrotron","","0.265","0.1309","","","0.1455","0.1862","","","","","","2.44","","","","has coordinates","192328","2020-10-21","18:00:00",""
"2102632","12.2832","0.0006","18.0705","0.0015","10.4767","0.0003","90","","90.106","0.003","90","","2325.4","0.2","300","","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 B2 Br6 F8 Fe N24 -","- C18 H30 B2 Br6 F8 Fe N24 -","- C36 H60 B4 Br12 F16 Fe2 N48 -","2","0.5","NA5021","Dova, Eva; Peschar, René; Sakata, Makoto; Kato, Kenichi; Stassen, Arno F.; Schenk, Henk; Haasnoot, Jaap G.","Structures of Fe^II^ spin-crossover complexes from synchrotron powder-diffraction data","Acta Crystallographica Section B","2004","60","5","528","538","10.1107/S0108768104015356","","","0.999995","synchrotron","","","","","","","","","","6.38","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102633","11.9297","0.0007","17.8169","0.0008","10.2874","0.0003","90","","89.992","0.002","90","","2186.59","0.17","300","","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 B2 Br6 F8 Fe N24 -","- C18 H30 B2 Br6 F8 Fe N24 -","- C36 H60 B4 Br12 F16 Fe2 N48 -","2","0.5","NA5021","Dova, Eva; Peschar, René; Sakata, Makoto; Kato, Kenichi; Stassen, Arno F.; Schenk, Henk; Haasnoot, Jaap G.","Structures of Fe^II^ spin-crossover complexes from synchrotron powder-diffraction data","Acta Crystallographica Section B","2004","60","5","528","538","10.1107/S0108768104015356","","","0.999995","synchrotron","","","","","","","","","","6.62","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102634","12.6425","0.00019","18.0349","0.0003","10.64881","0.00015","90","","90.308","0.0011","90","","2427.96","0.06","293","","293","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 B2 F8 Fe I6 N24 -","- C18 H30 B2 F8 Fe I6 N24 -","- C36 H60 B4 F16 Fe2 I12 N48 -","2","0.5","NA5021","Dova, Eva; Peschar, René; Sakata, Makoto; Kato, Kenichi; Stassen, Arno F.; Schenk, Henk; Haasnoot, Jaap G.","Structures of Fe^II^ spin-crossover complexes from synchrotron powder-diffraction data","Acta Crystallographica Section B","2004","60","5","528","538","10.1107/S0108768104015356","","","0.75003","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102635","12.3177","0.0003","17.6766","0.0004","10.4685","0.0003","90","","90.5991","0.0017","90","","2279.23","0.1","","","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 B2 F8 Fe I6 N24 -","- C18 H30 B2 F8 Fe I6 N24 -","- C36 H60 B4 F16 Fe2 I12 N48 -","2","0.5","NA5021","Dova, Eva; Peschar, René; Sakata, Makoto; Kato, Kenichi; Stassen, Arno F.; Schenk, Henk; Haasnoot, Jaap G.","Structures of Fe^II^ spin-crossover complexes from synchrotron powder-diffraction data","Acta Crystallographica Section B","2004","60","5","528","538","10.1107/S0108768104015356","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102636","9.082","0.001","7.847","0.0007","15.197","0.0008","90","","96.842","0.005","90","","1075.32","0.16","122.4","0.5","122.4","0.5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium tetraaqua dimethanol dihydrogen phthalate","Magnesium tetraaqua dimethanol dihydrogen phthalate","","- C18 H26 Mg O14 -","- C18 H26 Mg O14 -","- C36 H52 Mg2 O28 -","2","0.5","NS5001","Langkilde, A.; Madsen, D.; Larsen, S.","Structures of three salts of phthalic acid; variation in crystal packing and geometry of the hydrogen phthalate ion","Acta Crystallographica Section B","2004","60","5","502","511","10.1107/S0108768104018051","","","0.71073","MoKα","","0.0711","0.0435","","","0.1187","0.1481","","","","","","1.228","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102637","23.289","0.005","10.279","0.003","15.298","0.002","90","","93.8","0.02","90","","3654.1","1.4","122.4","0.5","122.4","0.5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","diethylammonium hydrogen phtalate","Diethylammonium hydrogen phthalate","","- C12 H17 N O4 -","- C12 H17 N O4 -","- C144 H204 N12 O48 -","12","3","NS5001","Langkilde, A.; Madsen, D.; Larsen, S.","Structures of three salts of phthalic acid; variation in crystal packing and geometry of the hydrogen phthalate ion","Acta Crystallographica Section B","2004","60","5","502","511","10.1107/S0108768104018051","","","1.5418","CuKα","","0.0494","0.0346","","","0.0854","0.094","","","","","","1.03","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102638","7.179","0.003","9.0034","0.0017","24.61","0.004","90","","98.76","0.02","90","","1572.1","0.8","122.4","0.5","122.4","0.5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2-(2'-pyridylamino)-pyridinium hydrogen phthalate","2-(2'-pyridylamino)-pyridinium hydrogen phthalate","","- C18 H15 N3 O4 -","- C18 H14 N3 O4 -","- C72 H56 N12 O16 -","4","1","NS5001","Langkilde, A.; Madsen, D.; Larsen, S.","Structures of three salts of phthalic acid; variation in crystal packing and geometry of the hydrogen phthalate ion","Acta Crystallographica Section B","2004","60","5","502","511","10.1107/S0108768104018051","","","0.7107","MoKα","","0.0734","0.054","","","0.1373","0.149","","","","","","1.176","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102639","11.279","0.002","20.634","0.004","19.542","0.004","90","","90","","90","","4548","1.5","10","2","10","2","","","","","","","","3","P b 21 a","P -2a -2ab","29","3,5-di-tert-butylpyrazole","","","- C11 H20 N2 -","- C11 H20 N2 -","- C176 H320 N32 -","16","4","TA5008","Sobolev, Alexandre N.; White, Allan H.","Temperature dependence of the crystal structure of 3,5-di-<i>tert</i>-butylpyrazole from 10K","Acta Crystallographica Section B","2004","60","5","621","625","10.1107/S0108768104017380","","","0.71073","MoKα","","0.0485","0.04","","","0.0956","0.1015","","","","","","1.068","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102640","11.366","0.002","20.654","0.005","19.723","0.004","90","","90","","90","","4630","1.7","100","2","100","2","","","","","","","","3","P b 21 a","P -2a -2ab","29","3,5-di-tert-butylpyrazole","","","- C11 H20 N2 -","- C11 H20 N2 -","- C176 H320 N32 -","16","4","TA5008","Sobolev, Alexandre N.; White, Allan H.","Temperature dependence of the crystal structure of 3,5-di-<i>tert</i>-butylpyrazole from 10K","Acta Crystallographica Section B","2004","60","5","621","625","10.1107/S0108768104017380","","","0.71073","MoKα","","0.1001","0.0787","","","0.1994","0.2257","","","","","","1.155","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102641","11.356","0.002","20.637","0.004","9.85","0.002","90","","90","","90","","2308.4","0.8","120","2","120","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","3,5-di-tert-butylpyrazole","","","- C11 H20 N2 -","- C11 H20 N2 -","- C88 H160 N16 -","8","1","TA5008","Sobolev, Alexandre N.; White, Allan H.","Temperature dependence of the crystal structure of 3,5-di-<i>tert</i>-butylpyrazole from 10K","Acta Crystallographica Section B","2004","60","5","621","625","10.1107/S0108768104017380","","","0.71073","MoKα","","0.0972","0.0634","","","0.1419","0.1616","","","","","","1.081","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102642","11.482","0.001","21.13","0.002","9.992","0.001","90","","90","","90","","2424.2","0.4","299","2","299","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","3,5-di-tert-butylpyrazole","","","- C11 H20 N2 -","- C11 H20 N2 -","- C88 H160 N16 -","8","1","TA5008","Sobolev, Alexandre N.; White, Allan H.","Temperature dependence of the crystal structure of 3,5-di-<i>tert</i>-butylpyrazole from 10K","Acta Crystallographica Section B","2004","60","5","621","625","10.1107/S0108768104017380","","","0.71073","MoKα","","0.154","0.0897","","","0.2633","0.3347","","","","","","0.985","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102643","7.3837","0.0008","7.4622","0.0006","13.3949","0.0012","96.204","0.007","98.046","0.008","90.943","0.008","726.12","0.12","296","","296","","","","","","","","","3","P -1","-P 1","2","","","","- Cr2 K2 O7 -","- Cr2 K2 O7 -","- Cr8 K8 O28 -","4","2","BK0147","Weakley, T. J. R.; Ylvisaker, E. R.; Yager, R. J.; Stephens, J. E.; Wiegel, R. D.; Mengis, M.; Bauer, M. R.; Wu, P.; Photinos, P.; Abrahams, S. C.","Phase transitions in K~2~Cr~2~O~7~ and structural redeterminations of phase II","Acta Crystallographica, Section B: Structural Science","2004","60","6","705","715","10.1107/s010876810402333x","","","0.71073","MoKα","","0.053","0.029","","0.081","","0.042","","","1.86","","","1.95","","","","has coordinates","210927","2020-10-21","18:00:00",""
"2102644","7.3807","0.0009","7.4593","0.0011","13.391","0.0016","96.205","0.011","98.033","0.01","90.914","0.012","725.37","0.16","296","","296","","","","","","","","","3","P -1","-P 1","2","","","","- Cr2 K2 O7 -","- Cr2 K2 O7 -","- Cr8 K8 O28 -","4","2","BK0147","Weakley, T. J. R.; Ylvisaker, E. R.; Yager, R. J.; Stephens, J. E.; Wiegel, R. D.; Mengis, M.; Bauer, M. R.; Wu, P.; Photinos, P.; Abrahams, S. C.","Phase transitions in K~2~Cr~2~O~7~ and structural redeterminations of phase II","Acta Crystallographica, Section B: Structural Science","2004","60","6","705","715","10.1107/s010876810402333x","","","0.71073","MoKα","","0.036","0.025","","0.074","","0.04","","","1.58","","","1.74","","","","has coordinates","210927","2020-10-21","18:00:00",""
"2102645","26.645","0.006","7.6902","0.0014","5.7223","0.0008","90","","90","","90","","1172.5","0.4","293","2","293","2","","","","","","","","4","C c c 2","C 2 -2c","37","","Bis(4-bromophenyl) ether","","- C12 H8 Br2 O -","- C12 H8 Br2 O -","- C48 H32 Br8 O4 -","4","0.5","BM5012","Eriksson, Lars; Eriksson, Johan; Hu, Jiwei","Di-<i>p</i>-bromophenyl ether, a redetermined crystal structure derived from low-quality diffraction data","Acta Crystallographica Section B","2004","60","6","734","738","10.1107/S0108768104023225","","","0.71073","MoKα","","0.1488","0.0629","","","0.1172","0.1482","","","","","","1.005","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102646","10.735","0.002","11.067","0.003","14.259","0.004","75.65","0.017","83.84","0.02","61.096","0.019","1436.6","0.7","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C58 H62 N10 O8 P6 -","- C58 H62 N10 O8 P6 -","- C58 H62 N10 O8 P6 -","1","0.5","BM5015","Coles, Simon J; Davies, David B.; Hursthouse, Michael B.; Kiliç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Yenilmez Çiftçi, Gonul","Structural investigations of phosphorus‒nitrogen compounds. 6. Relationships between molecular parameters in per-<i>X</i>-substituted bridged spermine derivatives and basicity constants Σα<i>R</i> of substituents","Acta Crystallographica Section B","2004","60","6","739","747","10.1107/S0108768104025947","","","0.71073","MoKα","","0.0661","0.0551","","","0.1453","0.152","","","","","","1.069","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102647","9.871","0.002","29.741","0.006","11.838","0.002","90","","106.18","0.03","90","","3337.7","1.2","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H46 N10 O8 P6 -","- C22 H46 N10 O8 P6 -","- C88 H184 N40 O32 P24 -","4","1","BM5015","Coles, Simon J; Davies, David B.; Hursthouse, Michael B.; Kiliç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Yenilmez Çiftçi, Gonul","Structural investigations of phosphorus‒nitrogen compounds. 6. Relationships between molecular parameters in per-<i>X</i>-substituted bridged spermine derivatives and basicity constants Σα<i>R</i> of substituents","Acta Crystallographica Section B","2004","60","6","739","747","10.1107/S0108768104025947","","","0.71073","MoKα","","0.1409","0.0629","","","0.1246","0.1541","","","","","","0.964","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102648","11.0388","0.0002","30.2194","0.0005","17.8858","0.0004","90","","93.002","0.001","90","","5958.3","0.2","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C64 H68 N10 P6 -","- C64 H68 N10 P6 -","- C256 H272 N40 P24 -","4","0.5","BM5015","Coles, Simon J; Davies, David B.; Hursthouse, Michael B.; Kiliç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Yenilmez Çiftçi, Gonul","Structural investigations of phosphorus‒nitrogen compounds. 6. Relationships between molecular parameters in per-<i>X</i>-substituted bridged spermine derivatives and basicity constants Σα<i>R</i> of substituents","Acta Crystallographica Section B","2004","60","6","739","747","10.1107/S0108768104025947","","","0.71073","MoKα","","0.0608","0.0419","","","0.1008","0.1095","","","","","","1.023","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102649","13.112","0.003","15.16","0.003","17.546","0.004","81.67","0.03","74.73","0.03","67.08","0.03","3095.5","1.4","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C58 H70 N18 O P6 -","- C58 H70 N18 O P6 -","- C116 H140 N36 O2 P12 -","2","1","BM5015","Coles, Simon J; Davies, David B.; Hursthouse, Michael B.; Kiliç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Yenilmez Çiftçi, Gonul","Structural investigations of phosphorus‒nitrogen compounds. 6. Relationships between molecular parameters in per-<i>X</i>-substituted bridged spermine derivatives and basicity constants Σα<i>R</i> of substituents","Acta Crystallographica Section B","2004","60","6","739","747","10.1107/S0108768104025947","","","0.71073","MoKα","","0.221","0.0662","","","0.1213","0.1683","","","","","","0.934","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102650","30.586","0.01","9.66","0.002","18.449","0.005","90","","94.599","0.01","90","","5433","3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C42 H54 N18 P6 -","- C42 H54 N18 P6 -","- C168 H216 N72 P24 -","4","1","BM5015","Coles, Simon J; Davies, David B.; Hursthouse, Michael B.; Kiliç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Yenilmez Çiftçi, Gonul","Structural investigations of phosphorus‒nitrogen compounds. 6. Relationships between molecular parameters in per-<i>X</i>-substituted bridged spermine derivatives and basicity constants Σα<i>R</i> of substituents","Acta Crystallographica Section B","2004","60","6","739","747","10.1107/S0108768104025947","","","0.71073","MoKα","","0.2388","0.1174","","","0.2218","0.2772","","","","","","1.103","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102651","13.476","0.003","14.437","0.003","16.34","0.003","111.28","0.03","96.87","0.03","93.69","0.03","2921","1.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C42 H102 N18 P6 -","- C42 H102 N18 P6 -","- C84 H204 N36 P12 -","2","1","BM5015","Coles, Simon J; Davies, David B.; Hursthouse, Michael B.; Kiliç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Yenilmez Çiftçi, Gonul","Structural investigations of phosphorus‒nitrogen compounds. 6. Relationships between molecular parameters in per-<i>X</i>-substituted bridged spermine derivatives and basicity constants Σα<i>R</i> of substituents","Acta Crystallographica Section B","2004","60","6","739","747","10.1107/S0108768104025947","","","0.71073","MoKα","","0.0652","0.0412","","","0.0999","0.1104","","","","","","1.021","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102652","4.9863","0.0002","4.9863","0.0002","13.2142","0.0007","90","","90","","120","","284.53","0.02","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Chromium Fluoride","","- Cr F3 -","- Cr F3 -","- Cr6 F18 -","6","0.166667","CK5004","Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.","The compression mechanism of CrF~3~","Acta Crystallographica Section B","2004","60","6","669","673","10.1107/S010876810402316X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102653","4.9106","0.0002","4.9106","0.0002","13.2286","0.0009","90","","90","","120","","276.26","0.02","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Chromium Fluoride","","- Cr F3 -","- Cr F3 -","- Cr6 F18 -","6","0.166667","CK5004","Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.","The compression mechanism of CrF~3~","Acta Crystallographica Section B","2004","60","6","669","673","10.1107/S010876810402316X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102654","4.8593","0.0002","4.8593","0.0002","13.2329","0.0009","90","","90","","120","","270.6","0.02","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Chromium Fluoride","","- Cr F3 -","- Cr F3 -","- Cr6 F18 -","6","0.166667","CK5004","Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.","The compression mechanism of CrF~3~","Acta Crystallographica Section B","2004","60","6","669","673","10.1107/S010876810402316X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102655","4.786","0.0003","4.786","0.0003","13.237","0.001","90","","90","","120","","262.58","0.03","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Chromium Fluoride","","- Cr F3 -","- Cr F3 -","- Cr6 F18 -","6","0.166667","CK5004","Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.","The compression mechanism of CrF~3~","Acta Crystallographica Section B","2004","60","6","669","673","10.1107/S010876810402316X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102656","4.7189","0.0002","4.7189","0.0002","13.219","0.001","90","","90","","120","","254.92","0.02","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Chromium Fluoride","","- Cr F3 -","- Cr F3 -","- Cr6 F18 -","6","0.166667","CK5004","Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.","The compression mechanism of CrF~3~","Acta Crystallographica Section B","2004","60","6","669","673","10.1107/S010876810402316X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102657","4.6639","0.0002","4.6639","0.0002","13.192","0.001","90","","90","","120","","248.51","0.02","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Chromium Fluoride","","- Cr F3 -","- Cr F3 -","- Cr6 F18 -","6","0.166667","CK5004","Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.","The compression mechanism of CrF~3~","Acta Crystallographica Section B","2004","60","6","669","673","10.1107/S010876810402316X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102658","4.6382","0.0002","4.6382","0.0002","13.172","0.001","90","","90","","120","","245.4","0.02","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Chromium Fluoride","","- Cr F3 -","- Cr F3 -","- Cr6 F18 -","6","0.166667","CK5004","Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.","The compression mechanism of CrF~3~","Acta Crystallographica Section B","2004","60","6","669","673","10.1107/S010876810402316X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102659","4.6265","0.0003","4.6265","0.0003","13.163","0.001","90","","90","","120","","244","0.03","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Chromium Fluoride","","- Cr F3 -","- Cr F3 -","- Cr6 F18 -","6","0.166667","CK5004","Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.","The compression mechanism of CrF~3~","Acta Crystallographica Section B","2004","60","6","669","673","10.1107/S010876810402316X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102660","8.248","0.001","19.679","0.003","10.581","0.001","90","","90","","90","","1717.4","0.4","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","trans-2-hydroxy-cycloheptanecarboxamide","","- C8 H15 N O2 -","- C8 H15 N O2 -","- C64 H120 N8 O16 -","8","1","DE5011","Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Cs. Gyarmati, Zsuzsanna","Different forms of antiparallel stacking of hydrogen-bonded antidromic rings in the solid state: polymorphism with virtually the same unit cell and two-dimensional isostructurality with alternating layers","Acta Crystallographica Section B","2004","60","6","755","762","10.1107/S0108768104024553","","","0.71073","MOkα","","0.0894","0.0453","","","0.1298","0.1451","","","","","","0.846","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102661","12.1008","0.0008","3.0113","0.0002","10.41","0.0006","90","","92.258","0.004","90","","379.04","0.04","299","","299","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.808 Na0.807 O10 Ti1.192 -","- Ga9.616 Na1.614 O20 Ti2.384 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0367","0.028","","","0.0672","0.0685","","","","","","1.17","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102662","12.0848","0.0012","3.0101","0.0003","10.4014","0.0009","90","","92.187","0.005","90","","378.09","0.06","173","","173","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.81 Na0.811 O10 Ti1.19 -","- Ga9.62 Na1.622 O20 Ti2.38 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0399","0.0293","","","0.0658","0.0673","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102663","12.0828","0.0009","3.0099","0.0003","10.4045","0.0007","90","","92.192","0.004","90","","378.11","0.05","123","","123","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.804 Na0.804 O10 Ti1.196 -","- Ga9.608 Na1.608 O20 Ti2.392 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0392","0.0282","","","0.0634","0.0651","","","","","","1.04","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102664","12.1008","0.0008","3.0113","0.0002","10.41","0.0006","90","","92.258","0.004","90","","379.04","0.04","299","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga9.6 Na1.6 O20 Ti2.4 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0367","0.028","","","0.0677","0.069","","","","","","1.18","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102665","12.1008","0.0008","3.0113","0.0002","10.41","0.0006","90","","92.258","0.004","90","","379.04","0.04","299","","299","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.806 Na0.81 O10 Ti1.194 -","- Ga9.612 Na1.62 O20 Ti2.388 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0367","0.028","","","0.0672","0.0685","","","","","","1.17","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102666","12.0848","0.0012","3.0101","0.0003","10.4014","0.0009","90","","92.187","0.005","90","","378.09","0.06","173","","173","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.808 Na0.808 O10 Ti1.192 -","- Ga9.616 Na1.616 O20 Ti2.384 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0402","0.0296","","","0.0662","0.0678","","","","","","1.07","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102667","12.0848","0.0012","3.0101","0.0003","10.4014","0.0009","90","","92.187","0.005","90","","378.09","0.06","173","","173","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.812 Na0.82 O10 Ti1.188 -","- Ga9.624 Na1.64 O20 Ti2.376 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0399","0.0293","","","0.0657","0.0673","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102668","12.0828","0.0009","3.0099","0.0003","10.4045","0.0007","90","","92.192","0.004","90","","378.11","0.05","123","","123","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.802 Na0.802 O10 Ti1.198 -","- Ga9.604 Na1.604 O20 Ti2.396 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0395","0.0285","","","0.0642","0.0659","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102669","12.0828","0.0009","3.0099","0.0003","10.4045","0.0007","90","","92.192","0.004","90","","378.11","0.05","123","","123","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Ga4.8 Na0.8 O10 Ti1.2 -","- Ga4.804 Na0.8 O10 Ti1.196 -","- Ga9.608 Na1.6 O20 Ti2.392 -","2","0.25","LC5009","Michiue, Yuichi; Sato, Akira","Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space","Acta Crystallographica, Section B","2004","60","6","692","697","10.1107/S0108768104023328","","","0.71069","MoKα","","0.0392","0.0282","","","0.0634","0.0651","","","","","","1.04","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102670","16.075","0.003","15.88","0.003","5.6008","0.0009","90","","90","","90","","1429.7","0.4","294","2","294","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","Lithium bis(oxalato)borate hydrate","Lithium bis(oxalato)borate hydrate","","- C4 H2 B Li O9 -","- C4 H2 B Li O9 -","- C32 H16 B8 Li8 O72 -","8","1","TA5011","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structural chemistry of new lithium bis(oxalato)borate solvates","Acta Crystallographica Section B","2004","60","6","716","724","10.1107/S0108768104022153","","","0.71073","MoKα","","0.0928","0.0597","","","0.0797","0.0889","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102671","7.6346","0.0008","22.631","0.002","14.9338","0.0016","90","","91.879","0.002","90","","2578.9","0.4","110","2","110","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Lithium bis(oxalato)borate acetonitrile","Lithium bis(oxalato)borate acetonitrile","","- C18 H15 B2 Li2 N5 O16 -","- C18 H15 B2 Li2 N5 O16 -","- C72 H60 B8 Li8 N20 O64 -","4","1","TA5011","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structural chemistry of new lithium bis(oxalato)borate solvates","Acta Crystallographica Section B","2004","60","6","716","724","10.1107/S0108768104022153","","","0.71073","MoKα","","0.0662","0.0423","","","0.0848","0.0896","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102672","16.3987","0.0016","7.6308","0.0007","10.9904","0.0011","90","","121.201","0.002","90","","1176.4","0.2","110","2","110","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","Lithium bis(oxalato)borate acetone","Lithium bis(oxalato)borate acetone","","- C8 H8 B Li O9.33 -","- C8.002 H8.004 B Li O9.334 -","- C32.008 H32.016 B4 Li4 O37.336 -","4","0.5","TA5011","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structural chemistry of new lithium bis(oxalato)borate solvates","Acta Crystallographica Section B","2004","60","6","716","724","10.1107/S0108768104022153","","","0.71073","MoKα","","0.0611","0.0466","","","0.1227","0.1293","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102673","8.669","0.0007","8.8519","0.0007","9.3328","0.0008","114.159","0.002","94.764","0.002","106.412","0.002","610.46","0.09","110","2","110","2","","","","","","","","5","P -1","-P 1","2","Lithium bis(oxalato)borate dimethoxyethylene","Lithium bis(oxalato)borate dimethoxyethylene","","- C8 H10 B Li O10 -","- C8 H10 B Li O10 -","- C16 H20 B2 Li2 O20 -","2","1","TA5011","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structural chemistry of new lithium bis(oxalato)borate solvates","Acta Crystallographica Section B","2004","60","6","716","724","10.1107/S0108768104022153","","","0.71073","MoKα","","0.0388","0.0346","","","0.0935","0.0959","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102674","9.1327","0.0014","9.6378","0.0015","14.812","0.002","80.64","0.003","79.414","0.003","70.642","0.003","1201.8","0.3","110","2","110","2","","","","","","","","5","P -1","-P 1","2","Lithium bis(oxalato)borate 1,3-dioxolane hydrate","Lithium bis(oxalato)borate 1,3-dioxolane hydrate","","- C17 H20 B2 Li2 O23 -","- C17 H20 B2 Li2 O23 -","- C34 H40 B4 Li4 O46 -","2","1","TA5011","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structural chemistry of new lithium bis(oxalato)borate solvates","Acta Crystallographica Section B","2004","60","6","716","724","10.1107/S0108768104022153","","","0.71073","MoKα","","0.1069","0.0575","","","0.1011","0.1098","","","","","","0.891","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102675","10.2343","0.0005","10.2343","0.0005","10.8245","0.0007","90","","90","","90","","1133.77","0.11","110","2","110","2","","","","","","","","5","I -4","I -4","82","Lithium tetrakis-ethylenecarbonate bis(oxalato)borate","Lithium tetrakis-ethylenecarbonate bis(oxalato)borate","","- C16 H16 B Li O20 -","- C16 H16 B Li O20 -","- C32 H32 B2 Li2 O40 -","2","0.25","TA5011","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structural chemistry of new lithium bis(oxalato)borate solvates","Acta Crystallographica Section B","2004","60","6","716","724","10.1107/S0108768104022153","","","0.71073","MoKα","","0.0241","0.0239","","","0.0498","0.0499","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102676","4.9347","0.001","9.4163","0.0019","11.321","0.002","90","","97.39","0.03","90","","521.68","0.18","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","ethyl propionate","","- C5 H10 O2 -","- C5 H10 O2 -","- C20 H40 O8 -","4","1","AV5069","Roman Gajda; Andrzej Katrusiak","<i>In-situ</i> high-pressure study of the ordered phase of ethyl propionate","Acta Crystallographica Section B","2007","63","1","111","117","10.1107/S010876810603477X","","","0.71073","MoKα","","0.1121","0.0994","","","0.2482","0.2704","","","","","","1.249","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102677","4.8917","0.001","9.3649","0.0019","11.318","0.002","90","","97.24","0.03","90","","514.35","0.18","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","ethyl propionate","","- C5 H10 O2 -","- C5 H10 O2 -","- C20 H40 O8 -","4","1","AV5069","Roman Gajda; Andrzej Katrusiak","<i>In-situ</i> high-pressure study of the ordered phase of ethyl propionate","Acta Crystallographica Section B","2007","63","1","111","117","10.1107/S010876810603477X","","","0.71073","MoKα","","0.0573","0.0544","","","0.1047","0.1073","","","","","","1.195","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102678","4.8455","0.001","9.3249","0.0019","11.251","0.002","90","","97.52","0.03","90","","503.99","0.17","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","ethyl propionate","","- C5 H10 O2 -","- C5 H10 O2 -","- C20 H40 O8 -","4","1","AV5069","Roman Gajda; Andrzej Katrusiak","<i>In-situ</i> high-pressure study of the ordered phase of ethyl propionate","Acta Crystallographica Section B","2007","63","1","111","117","10.1107/S010876810603477X","","","0.71073","MoKα","","0.0535","0.0476","","","0.1118","0.1193","","","","","","1.144","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102679","9.646","0.006","7.62","0.004","4.839","0.003","90","","90.14","0.05","90","","355.7","0.4","293","","293","1","","","","","","","datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains","5","P 1 21/a 1","-P 2yab","14","","","Datolite","- B Ca H O5 Si -","- B Ca H O5 Si -","- B4 Ca4 H4 O20 Si4 -","4","1","AV5071","Ivanov, Yury; Belokoneva, Elena","Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data","Acta Crystallographica Section B","2007","63","1","49","55","10.1107/S0108768106041681","","","0.71069","MoKα","","","0.0138","","","","0.0194","","","","","","1.04","","","","has coordinates","282548","2023-04-10","20:38:56",""
"2102680","10.0273","0.0007","13.3313","0.0009","16.8827","0.0012","90","","90","","90","","2256.8","0.3","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C18 H36 Cl Li N2 O10 -","- C18 H36 Cl Li N2 O10 -","- C72 H144 Cl4 Li4 N8 O40 -","4","1","AV5077","Guzei, Ilia A.; Lara C. Spencer","Low-temperature enantiotropic <i>k</i>2 phase transition in the ionic 222-cryptand complex with LiClO~4~","Acta Crystallographica Section B","2007","63","1","93","100","10.1107/S0108768106044831","","","0.71073","Mo-Kα","","0.0273","0.0263","","","0.071","0.0723","","","","","","1.068","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102681","10.0791","0.0005","13.3799","0.0006","17.0272","0.0008","90","","90","","90","","2296.24","0.19","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C18 H36 Cl Li N2 O10 -","- C18 H36 Cl Li N2 O10 -","- C72 H144 Cl4 Li4 N8 O40 -","4","1","AV5077","Guzei, Ilia A.; Lara C. Spencer","Low-temperature enantiotropic <i>k</i>2 phase transition in the ionic 222-cryptand complex with LiClO~4~","Acta Crystallographica Section B","2007","63","1","93","100","10.1107/S0108768106044831","","","0.71073","Mo-Kα","","0.0318","0.0306","","","0.0871","0.089","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102682","15.829","0.002","12.381","0.002","12.391","0.002","90","0.1","74.3","0.1","83.1","0.1","2319.5","0.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","2,2-aziridinedicarboxamide","2,2-aziridinedicarboxamide","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C64 H112 N48 O32 -","16","8","AV5079","Podsiadło, Marcin; Dziubek, Kamil F.; Katrusiak, Andrzej","Pitfalls of data mining: triclinic polymorph of 2,2-aziridinedicarboxamide revisited","Acta Crystallographica, Section B: Structural Science","2007","63","1","118","123","10.1107/S0108768106045344","","","0.71073","MoKα","","0.0945","0.0945","","","0.2178","0.2178","","","","","","1.211","","","","has coordinates","274691","2022-04-26","14:53:34",""
"2102683","10.2852","0.0003","10.2852","0.0003","22.2862","0.0013","90","","90","","90","","2357.55","0.17","118","2","118","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","Trans-(di(N,N-diethyl-(2-phenyldiazenyl)thioformamide-κS,κN^2^))nickel","","- C22 H30 N6 Ni S2 -","- C22 H30 N6 Ni S2 -","- C88 H120 N24 Ni4 S8 -","4","0.5","BK5045","Nielsen, Kim T.; Harris, Pernille; Bechgaard, Klaus; Krebs, Frederik C.","Structural study of four complexes of the <i>M</i>-N~2~S~2~ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel","Acta Crystallographica Section B","2007","63","1","151","156","10.1107/S0108768106047306","","","0.71073","MoKα","","0.0373","0.0342","","","0.0771","0.0781","","","","","","1.158","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102684","10.2643","0.0004","10.2643","0.0004","22.3519","0.0013","90","","90","","90","","2354.9","0.19","118","","118","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","Trans-(di(N,N-diethyl-(2-phenyldiazenyl)thioformamide-κS,κN^2^))copper","","- C22 H30 Cu N6 S2 -","- C22 H30 Cu N6 S2 -","- C88 H120 Cu4 N24 S8 -","4","0.5","BK5045","Nielsen, Kim T.; Harris, Pernille; Bechgaard, Klaus; Krebs, Frederik C.","Structural study of four complexes of the <i>M</i>-N~2~S~2~ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel","Acta Crystallographica Section B","2007","63","1","151","156","10.1107/S0108768106047306","","","0.71073","MoKα","","0.0242","0.0237","","","0.0699","0.0702","","","","","","1.097","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102685","16.036","0.0016","12.4564","0.0013","12.3311","0.0012","90","","100.952","0.002","90","","2418.3","0.4","118","","118","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Palladium diethylphenylazothioformaide","Trans-(di(N,N-diethyl-(2-phenyldiazenyl)thioformamide-κS,κN^2^))palladium","","- C22 H30 N6 Pd S2 -","- C22 H30 N6 Pd S2 -","- C88 H120 N24 Pd4 S8 -","4","0.5","BK5045","Nielsen, Kim T.; Harris, Pernille; Bechgaard, Klaus; Krebs, Frederik C.","Structural study of four complexes of the <i>M</i>-N~2~S~2~ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel","Acta Crystallographica Section B","2007","63","1","151","156","10.1107/S0108768106047306","","","0.71073","MoKα","","0.0604","0.0486","","","0.1008","0.1051","","","","","","1.128","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102686","15.9317","0.0007","12.53","0.0005","12.3798","0.0005","90","","100.755","0.001","90","","2427.9","0.17","118","","118","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Platinum diethylphenylazothioformaide","Trans-(di(N,N-diethyl-(2-phenyldiazenyl)thioformamide-κS,κN^2^))platinum","","- C22 H30 N6 Pt S2 -","- C22 H30 N6 Pt S2 -","- C88 H120 N24 Pt4 S8 -","4","0.5","BK5045","Nielsen, Kim T.; Harris, Pernille; Bechgaard, Klaus; Krebs, Frederik C.","Structural study of four complexes of the <i>M</i>-N~2~S~2~ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel","Acta Crystallographica Section B","2007","63","1","151","156","10.1107/S0108768106047306","","","0.71073","MoKα","","0.038","0.0365","","","0.0965","0.0977","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102687","8.24153","0.00004","2.78589","0.00002","5.71687","0.00003","90","","111.97","0.0005","90","","121.727","0.0013","293","","293","","","","","","","","","3","C2/m(0\b0)s0","","","","sodium copper oxide","","- Cu Na1.57664 O2 -","- Cu Na4 O2 -","- Cu2 Na8 O4 -","2","","CK5018","van Smaalen, Sander; Dinnebier, Robert; Sofin, Mikhail; Jansen,Martin","Structures of incommensurate and commensurate composite crystals Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)","Acta Crystallographica Section B","2007","63","1","17","25","10.1107/S0108768106039462","","","0.65046","Synchrotron","","0.0482","0.0468","","","0.0454","0.0455","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102688","8.2417","","2.7859","","5.7167","","90","","111.971","","90","","121.726","","","","293","","","","","","","","","3","C2/m(0\b0)s0","","","","","","- Cu5 Na8 O10 -","- Cu2 Na8 O4 -","- Cu2 Na8 O4 -","1","","CK5018","van Smaalen, Sander; Dinnebier, Robert; Sofin, Mikhail; Jansen,Martin","Structures of incommensurate and commensurate composite crystals Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)","Acta Crystallographica Section B","2007","63","1","17","25","10.1107/S0108768106039462","","","0.70926","X-ray","","0.0418","0.0347","","","0.0332","0.0334","","","","","","2.95","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102689","8.23682","0.00015","2.79269","0.00004","5.71224","0.0001","90","","111.67","0.0009","90","","122.112","0.004","","","293","","","","","","","","","3","C2/m(0\b0)s0","","","","","","- Cu Na1.61689 O2 -","- Cu Na4 O2 -","- Cu2 Na8 O4 -","2","","CK5018","van Smaalen, Sander; Dinnebier, Robert; Sofin, Mikhail; Jansen,Martin","Structures of incommensurate and commensurate composite crystals Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)","Acta Crystallographica Section B","2007","63","1","17","25","10.1107/S0108768106039462","","","1.54059","X-ray","","0.0556","0.0546","","","0.0589","0.0589","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102690","15.156","0.002","17.772","0.004","13.106","0.006","90","","96.67","0.02","90","","3506.2","1.9","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H24 Co I11 S6 -","- C12 H24 Co I11 S6 -","- C48 H96 Co4 I44 S24 -","4","0.5","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.0417","0.0381","","","0.103","0.108","","","","","","1.13","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102691","9.445","0.0018","9.042","0.002","16.449","0.003","90","","97.83","0.03","90","","1391.7","0.5","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H24 I6 Ni S6 -","- C12 H24 I6 Ni S6 -","- C24 H48 I12 Ni2 S12 -","2","0.5","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.0353","0.0332","","","0.0852","0.0876","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102692","12.317","0.003","15.602","0.006","18.302","0.007","90","","90","","90","","3517","2","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H24 I10 Ni S6 -","- C12 H24 I10 Ni S6 -","- C48 H96 I40 Ni4 S24 -","4","0.5","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.0461","0.0382","","","0.0946","0.1","","","","","","1.31","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102693","18.062","0.008","23.602","0.014","11.166","0.005","90","","109.81","0.06","90","","4478","4","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C8 H16 I6 Pd S4 -","- C8 H16 I6 Pd S4 -","- C64 H128 I48 Pd8 S32 -","8","1","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.049","0.0404","","","0.0888","0.0931","","","","","","1.23","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102694","9.336","0.004","11.504","0.004","16.431","0.003","85.49","0.03","81.2","0.03","86.93","0.03","1737","1","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H23 I10 N Pd S4 -","- C12 H23 I10 N Pd S4 -","- C24 H46 I20 N2 Pd2 S8 -","2","1","GP5013","Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin","Extended structures of polyiodide salts of transition metal macrocyclic complexes","Acta Crystallographica Section B","2007","63","1","81","92","10.1107/S0108768106041668","","","0.71073","MoKα","","0.0415","0.036","","","0.0798","0.0832","","","","","","1.29","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102695","6.0817","0.0012","5.2501","0.0004","8.4646","0.0014","90","","108.207","0.014","90","","256.74","0.07","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","piperazine","","- C4 H10 N2 -","- C4 H10 N2 -","- C8 H20 N4 -","2","0.5","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","1.5418","CuKα","","0.0478","0.0462","","0.1127","0.1109","0.1109","","","","","","1.0373","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102696","6.6521","0.0003","10.4682","0.0008","10.259","0.0004","90","","98.703","0.004","90","","706.17","0.07","294","","294","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","morpholinium iodide","","- C4 H10 I N O -","- C4 H10 I N O -","- C16 H40 I4 N4 O4 -","4","1","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0204","0.0179","","0.0216","0.0192","0.0192","","","","","","1.1072","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102697","36.19","0.006","5.1258","0.0008","8.2222","0.0013","90","","101.773","0.005","90","","1493.2","0.4","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,4-phenylenediamine.1,8-octanediol (1/1)","","- C14 H26 N2 O2 -","- C14 H26 N2 O2 -","- C56 H104 N8 O8 -","4","0.5","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0538","0.0379","","0.0967","0.094","0.094","","","","","","1.0326","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102698","19.453","0.002","5.1589","0.0006","8.18","0.001","90","","98.398","0.003","90","","812.11","0.16","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-phenylenediamine.1,10-decanediol (1/1)","","- C16 H30 N2 O2 -","- C16 H30 N2 O2 -","- C32 H60 N4 O4 -","2","0.5","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0604","0.0351","","0.1039","0.0901","0.0901","","","","","","0.9379","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102699","22.2081","0.0014","5.1843","0.0009","8.217","0.004","90","","96.818","0.003","90","","939.4","0.5","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-phenylenediamine.1,12-dodecanediol (1/1)","","- C18 H34 N2 O2 -","- C18 H34 N2 O2 -","- C36 H68 N4 O4 -","2","0.5","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0792","0.0366","","0.0997","0.0895","0.0895","","","","","","0.96","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102700","15.4577","0.0012","17.5074","0.0012","10.997","0.0007","90","","90","","90","","2976.1","0.4","293","","293","","","","","","","","","4","F d d 2","F 2 -2d","43","","6-amino-1-hexanol","","- C6 H15 N O -","- C6 H15 N O -","- C96 H240 N16 O16 -","16","1","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0962","0.0853","","0.231","0.2256","0.2256","","","","","","1.065","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102701","5.736","0.0016","10.618","0.003","10.142","0.003","90","","101.197","0.005","90","","605.9","0.3","213","","213","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Morpholinium Chloride","","- C4 H10 Cl N O -","- C4 H10 Cl N O -","- C16 H40 Cl4 N4 O4 -","4","1","GP5014","Loehlin, James H.; Okasako, Elizabeth L. N.","Analysis of structures with saturated hydrogen bonding","Acta Crystallographica Section B","2007","63","1","132","141","10.1107/S0108768106045046","","","0.71073","MoKα","","0.0557","0.0358","","0.0848","0.083","0.083","","","","","","0.9627","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102702","9.377","0.011","9.377318","","6.888","0.004","90","","90","","120","","524.5","0.7","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P6 -","- Ca10 F2 O24 P6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102703","9.37834","0.00007","9.37834","0.00007","6.88877","0.00007","90","","90","","120","","524.716","0.01","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P6 -","- Ca10 F2 O24 P6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102704","9.37834","0.00007","9.37834","0.00007","6.88877","0.00007","90","","90","","120","","524.716","0.01","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P6 -","- Ca10 F2 O24 P6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102705","9.38","0.03","9.378214","","6.888","0.007","90","","90","","120","","524.7","1.8","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P5.4 V0.6 -","- Ca10 F2 O24 P5.4 V0.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102706","9.3801","0.0003","9.3801","0.0003","6.8889","0.0002","90","","90","","120","","524.92","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P5.4 V0.6 -","- Ca10 F2 O24 P5.4 V0.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102707","9.3801","0.0003","9.3801","0.0003","6.8889","0.0002","90","","90","","120","","524.92","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P5.4 V0.6 -","- Ca10 F2 O24 P5.4 V0.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102708","9.437","0.015","9.436671","","6.909","0.004","90","","90","","120","","532.8","0.9","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.8 V1.2 -","- Ca10 F2 O24 P4.8 V1.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102709","9.4379","0.0002","9.4379","0.0002","6.90967","0.00017","90","","90","","120","","533.02","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.8 V1.2 -","- Ca10 F2 O24 P4.8 V1.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102710","9.4379","0.0002","9.4379","0.0002","6.90968","0.00017","90","","90","","120","","533.02","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.8 V1.2 -","- Ca10 F2 O24 P4.8 V1.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102711","9.472","0.016","9.472342","","6.922","0.005","90","","90","","120","","537.9","1","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.2 V1.8 -","- Ca10 F2 O24 P4.2 V1.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102712","9.4733","0.0002","9.4733","0.0002","6.92272","0.00017","90","","90","","120","","538.04","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.2 V1.8 -","- Ca10 F2 O24 P4.2 V1.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102713","9.4733","0.0002","9.4733","0.0002","6.92276","0.00017","90","","90","","120","","538.04","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P4.2 V1.8 -","- Ca10 F2 O24 P4.2 V1.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102714","9.51","0.02","9.509835","","6.937","0.006","90","","90","","120","","543.3","1.8","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3.6 V2.4 -","- Ca10 F2 O24 P3.6 V2.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102715","9.5103","0.0002","9.5103","0.0002","6.93674","0.00018","90","","90","","120","","543.35","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3.6 V2.4 -","- Ca10 F2 O24 P3.6 V2.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102716","9.5103","0.0002","9.5103","0.0002","6.93677","0.00018","90","","90","","120","","543.35","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3.6 V2.4 -","- Ca10 F2 O24 P3.6 V2.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102717","9.57","0.02","9.565158","","6.947","0.006","90","","90","","120","","550.5","1.8","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3 V3 -","- Ca10 F2 O24 P3 V3 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102718","9.56534","0.00019","9.56534","0.00019","6.94712","0.00016","90","","90","","120","","550.47","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3 V3 -","- Ca10 F2 O24 P3 V3 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102719","9.5654","0.0002","9.5654","0.0002","6.94713","0.00016","90","","90","","120","","550.48","0.03","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P3 V3 -","- Ca10 F2 O24 P3 V3 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102720","9.58","0.03","9.581942","","6.963","0.008","90","","90","","120","","554","2","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P2.4 V3.6 -","- Ca10 F2 O24 P2.4 V3.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102721","9.582","0.0003","9.582","0.0003","6.9628","0.0002","90","","90","","120","","553.64","0.04","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P2.4 V3.6 -","- Ca10 F2 O24 P2.4 V3.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102722","9.5821","0.0003","9.5821","0.0003","6.9628","0.0002","90","","90","","120","","553.65","0.04","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P2.4 V3.6 -","- Ca10 F2 O24 P2.4 V3.6 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102723","9.6","0.03","9.598996","","6.969","0.01","90","","90","","120","","556.2","1.9","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.8 V4.2 -","- Ca10 F2 O24 P1.8 V4.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102724","9.6029","0.0005","9.6029","0.0005","6.9712","0.0004","90","","90","","120","","556.73","0.06","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.8 V4.2 -","- Ca10 F2 O24 P1.8 V4.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102725","9.6029","0.0005","9.6029","0.0005","6.9713","0.0004","90","","90","","120","","556.74","0.07","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.8 V4.2 -","- Ca10 F2 O24 P1.8 V4.2 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102726","9.65","0.05","9.646212","","6.981","0.014","90","","90","","120","","563","4","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.2 V4.8 -","- Ca10 F2 O24 P1.2 V4.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102727","9.6454","0.0007","9.6454","0.0007","6.9855","0.0006","90","","90","","120","","562.81","0.1","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.2 V4.8 -","- Ca10 F2 O24 P1.2 V4.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102728","9.6452","0.0007","9.6452","0.0007","6.9855","0.0006","90","","90","","120","","562.8","0.1","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P1.2 V4.8 -","- Ca10 F2 O24 P1.2 V4.8 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102729","9.68","0.04","9.680008","","6.999","0.012","90","","90","","120","","568","3","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P0.6 V5.4 -","- Ca10 F2 O24 P0.6 V5.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102730","9.6819","0.0005","9.6819","0.0005","7.0015","0.0004","90","","90","","120","","568.39","0.06","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P0.6 V5.4 -","- Ca10 F2 O24 P0.6 V5.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102731","9.6817","0.0005","9.6817","0.0005","7.0014","0.0004","90","","90","","120","","568.36","0.07","","","","","","","","","","","","5","P 63/m","-P 6c","176","","","","?","- Ca10 F2 O24 P0.6 V5.4 -","- Ca10 F2 O24 P0.6 V5.4 -","","","KD5006","Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.","<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites","Acta Crystallographica Section B","2007","63","1","37","48","10.1107/S0108768106045538","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102732","13.818","0.001","5.755","0.001","9.901","0.001","90","","90","","90","","787.35","0.17","293","2","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cr Li O11 Sr Ti4 -","- Cr0.99 Li O11 Sr Ti4.01 -","- Cr3.96 Li4 O44 Sr4 Ti16.04 -","4","0.5","LC5052","Imaz, Inhar; Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre; Kosseva, Iovka; Peshev, Pavel; Bouree, Francoise","Structural filiations in the new complex titanates SrLi<i>M</i>Ti~4~O~11~ (<i>M</i> = Cr, Fe)","Acta Crystallographica Section B","2007","63","1","26","36","10.1107/S0108768106041929","","","0.71073","MoKα","","","0.023","","","","0.056","","","","","","1.2","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2102733","13.798","0.002","5.763","0.001","9.89","0.002","90","","90","","90","","786.4","0.2","293","2","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cr Li O11 Sr Ti4 -","- Cr Li O11 Sr Ti4 -","- Cr4 Li4 O44 Sr4 Ti16 -","4","0.5","LC5052","Imaz, Inhar; Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre; Kosseva, Iovka; Peshev, Pavel; Bouree, Francoise","Structural filiations in the new complex titanates SrLi<i>M</i>Ti~4~O~11~ (<i>M</i> = Cr, Fe)","Acta Crystallographica Section B","2007","63","1","26","36","10.1107/S0108768106041929","","","0.71073","MoKα","","","0.04","","","","0.073","","","","","","1.18","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2102734","13.875","0.006","11.492","0.003","19.887","0.003","90","","90","","90","","3171","1.7","293","2","","","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- Fe Li O11 Sr Ti4 -","- Fe Li O11 Sr Ti4 -","- Fe16 Li16 O176 Sr16 Ti64 -","16","2","LC5052","Imaz, Inhar; Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre; Kosseva, Iovka; Peshev, Pavel; Bouree, Francoise","Structural filiations in the new complex titanates SrLi<i>M</i>Ti~4~O~11~ (<i>M</i> = Cr, Fe)","Acta Crystallographica Section B","2007","63","1","26","36","10.1107/S0108768106041929","","","0.71073","MoKα","","","0.053","","","","0.085","","","","","","1.21","","","","has coordinates","204122","2020-10-21","18:00:00",""
"2102735","15.9574","0.001","16.1807","0.001","10.9808","0.0007","90","","92.115","0.003","90","","2833.3","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","bis(mu2-hydroxo)-(2-pyridininphenyl)-C,N)palladium","","- C22 H18 N2 O2 Pd2 -","- C22 H16 N2 O2 Pd2 -","- C132 H96 N12 O12 Pd12 -","6","1.5","RY5007","Perez Perez, Jose; Serrano, Jose Luis; Galiana Garcia, Jose Miguel; Cumbrera, Francisco Luis; Ortiz, Angel L.; Sanchez, G.; Garcia, J.","Structure determination of di-μ-hydroxo-bis[(2-(2-pyridyl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^)palladium(II)] by X-ray powder diffractometry","Acta Crystallographica Section B","2007","63","1","75","80","10.1107/S0108768106044843","","","1.54183","CuKα","","","","","","","","","","2.0435","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102736","3.9274","0.0004","10.5678","0.001","15.199","0.009","90","","96.7","0.02","90","","626.5","0.4","295","2","295","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2-dichlorobenzene ortho-dichlorobenzene","1,2-dichlorobenzene ortho-dichlorobenzene","","- C6 H4 Cl2 -","- C6 H4 Cl2 -","- C24 H16 Cl8 -","4","1","SO5006","Bujak, Maciej; Dziubek, Kamil; Katrusiak, Andrzej","Halogen···halogen interactions in pressure-frozen <i>ortho</i>- and <i>meta</i>-dichlorobenzene isomers","Acta Crystallographica Section B","2007","63","1","124","131","10.1107/S0108768106046684","","","0.71073","MoKα","","0.2098","0.0309","","","0.0325","0.0372","","","","","","0.632","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102737","3.9163","0.0006","12.532","0.005","25.849","0.005","90","","93.098","0.014","90","","1266.8","0.6","295","2","295","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","1,3-dichlorobenzene meta-dichlorobenzene","1,3-dichlorobenzene meta-dichlorobenzene","","- C6 H4 Cl2 -","- C6 H4 Cl2 -","- C48 H32 Cl16 -","8","2","SO5006","Bujak, Maciej; Dziubek, Kamil; Katrusiak, Andrzej","Halogen···halogen interactions in pressure-frozen <i>ortho</i>- and <i>meta</i>-dichlorobenzene isomers","Acta Crystallographica Section B","2007","63","1","124","131","10.1107/S0108768106046684","","","0.71073","MoKα","","0.1726","0.1091","","","0.1134","0.1288","","","","","","1.468","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102738","6.2733","0.0004","6.2733","0.0004","5.7472","0.0005","90","","90","","120","","195.88","0.02","293","","293","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Cl2 Cu3 H6 Mg O6 -","- Cl2 Cu3 H6 Mg O6 -","- Cl2 Cu3 H6 Mg O6 -","1","0.0833333","SO5007","Malcherek, Thomas; Schlüter, Jochen","Cu~3~MgCl~2~(OH)~6~ and a redetermination of bond valence parameters for the OH—Cl bond","Acta Crystallographica, Section B","2007","63","1","157","160","10.1107/S0108768106053870","","","0.71073","MoKα","","0.0225","0.02","","","0.0819","0.0848","","","","","","1.14","","","","has coordinates","208238","2020-10-21","18:00:00",""
"2102739","12.09","0.002","8.4901","0.0009","4.8626","0.0008","90","","96.13","0.02","90","","496.27","0.13","90","2","90","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0319","","","","0.0578","","","","","","1.015","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102740","12.0881","0.0009","8.4914","0.0005","4.8644","0.0004","90","","96.137","0.009","90","","496.44","0.06","130","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.031","","","","0.0547","","","","","","1.002","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102741","12.0087","0.0009","8.4931","0.0005","4.8657","0.0004","90","","96.139","0.009","90","","493.41","0.06","170","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0306","","","","0.0623","","","","","","0.975","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102742","12.0859","0.0009","8.4947","0.0005","4.8667","0.0004","90","","96.143","0.009","90","","496.78","0.06","200","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0305","","","","0.0551","","","","","","0.969","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102743","12.0858","0.0009","8.4979","0.0005","4.8691","0.0004","90","","96.161","0.009","90","","497.19","0.06","250","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0326","","","","0.0594","","","","","","0.997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102744","12.0861","0.0012","8.5008","0.0008","4.8704","0.0005","90","","96.167","0.009","90","","497.5","0.09","290","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0257","","","","0.054","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102745","12.088","0.002","8.5019","0.0009","4.8703","0.0008","90","","96.17","0.02","90","","497.63","0.13","298","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0206","","","","0.0484","","","","","","1.016","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102746","12.0876","0.0008","8.5043","0.0007","4.8715","0.0005","90","","96.19","0.02","90","","497.85","0.08","320","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0249","","","","0.0508","","","","","","1.005","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102747","12.0883","0.0008","8.5076","0.0007","4.8727","0.0005","90","","96.18","0.02","90","","498.21","0.08","362","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0269","","","","0.0533","","","","","","0.974","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102748","12.0943","0.0008","8.5142","0.0007","4.8763","0.0005","90","","96.21","0.02","90","","499.18","0.08","445","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0275","","","","0.062","","","","","","0.974","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102749","12.0971","0.0008","8.5205","0.0007","4.8803","0.0005","90","","96.22","0.02","90","","500.07","0.08","528","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0255","","","","0.0544","","","","","","0.975","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102750","12.1011","0.0008","8.529","0.0007","4.8841","0.0005","90","","96.24","0.02","90","","501.1","0.08","611","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0284","","","","0.0621","","","","","","0.994","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102751","12.1039","0.0008","8.5353","0.0007","4.8886","0.0005","90","","96.28","0.02","90","","502.01","0.08","695","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0285","","","","0.0608","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102752","12.1073","0.0008","8.538","0.0007","4.8899","0.0005","90","","96.28","0.02","90","","502.45","0.08","736","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0265","","","","0.0536","","","","","","0.97","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102753","12.1083","0.0008","8.5422","0.0007","4.8916","0.0005","90","","96.295","0.011","90","","502.9","0.07","778","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.032","","","","0.0604","","","","","","0.981","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102754","12.149","0.005","8.577","0.003","4.9048","0.0019","90","","96.25","0.03","90","","508.1","0.3","819","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0391","","","","0.0723","","","","","","0.969","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102755","12.1165","0.0008","8.5535","0.0007","4.8974","0.0005","90","","96.326","0.011","90","","504.47","0.07","903","2","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- Cu2 Fe2 Ge4 O13 -","- Cu2 Fe2 Ge4 O13 -","- Cu4 Fe4 Ge8 O26 -","2","0.5","WS5044","Redhammer, Günther J.","Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~","Acta Crystallographica Section B","2007","63","1","4","16","10.1107/S0108768106051652","","","0.71073","MoKα","","","0.0582","","","","0.1359","","","","","","0.965","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102756","4.8443","0.0002","22.7344","0.0016","11.4216","0.0008","90","","97.636","0.004","90","","1246.73","0.13","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, Cc polymorph","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C48 H36 Cl4 N16 O12 -","4","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.0443","0.0337","","","0.0706","0.0753","","","","","","1.062","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102757","6.1515","0.0009","4.7875","0.0005","20.748","0.003","90","","97.54","0.007","90","","605.75","0.14","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, P2~1~ polymorph","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C24 H18 Cl2 N8 O6 -","2","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.1772","0.0739","","","0.1357","0.1644","","","","","","0.957","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102758","22.2727","0.0003","8.2207","0.0004","13.5916","0.0007","90","","90","","90","","2488.58","0.18","120","2","120","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, Pbcn polymorph","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C96 H72 Cl8 N32 O24 -","8","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.0464","0.0323","","","0.0808","0.087","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102759","9.0691","0.0003","19.6472","0.0005","7.4302","0.0003","90","","110.424","0.002","90","","1240.7","0.07","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(2-chloronicotinoyl)-2-(3-nitrophenyl)hydrazine","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C48 H36 Cl4 N16 O12 -","4","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.0598","0.0383","","","0.087","0.0972","","","","","","1.035","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102760","4.5811","0.0001","24.8913","0.0013","11.2782","0.0006","90","","94.095","0.003","90","","1282.76","0.1","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","1-(2-chloronicotinoyl)-2-(4-nitrophenyl)hydrazine","","- C12 H9 Cl N4 O3 -","- C12 H9 Cl N4 O3 -","- C48 H36 Cl4 N16 O12 -","4","1","WS5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2007","63","1","101","110","10.1107/S0108768106041358","","","0.71073","MoKα","","0.0408","0.0357","","","0.0811","0.0838","","","","","","1.052","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102761","22.5541","0.0003","13.7357","0.0002","14.0756","0.0002","90","","98.6174","0.0018","90","","4311.34","0.11","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","EMM-8","aluminophosphate","","- Al O4 P -","- Al O4 P -","- Al32 O128 P32 -","32","4","WS5052","Cao, Guang; Afeworki, Mobae; Kennedy, Gordon J.; Strohmaier, Karl G.; Dorset, Douglas L.","Structure of an aluminophosphate EMM-8: a multi-technique approach","Acta Crystallographica Section B","2007","63","1","56","62","10.1107/S0108768106040109","","","0.8678","synchrotron","","","","","","","","","","1.68","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102762","11.9099","0.0007","3.76253","0.00016","4.1754","0.0002","90","","90","","90","","187.105","0.016","","","","","","","","","","","","3","C m m m","-C 2 2","65","","","","- D0.46 Li2 Si -","- D0.4635 Li2 Si -","- D1.854 Li8 Si4 -","4","0.25","WS5053","Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.","Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)","Acta Crystallographica Section B","2007","63","1","63","68","10.1107/S0108768106046465","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102763","5.42712","0.00009","5.42712","","5.42712","","90","","90","","90","","159.848","0.003","","","","","","","","","","","","1","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Si -","- Si -","- Si8 -","8","0.0416667","WS5053","Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.","Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)","Acta Crystallographica Section B","2007","63","1","63","68","10.1107/S0108768106046465","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102764","4.0735","0.001","4.0735","","4.0735","","90","","90","","90","","67.593","0.017","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- D Li -","- D Li -","- D4 Li4 -","4","0.0208333","WS5053","Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.","Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)","Acta Crystallographica Section B","2007","63","1","63","68","10.1107/S0108768106046465","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102765","8.59576","0.00004","19.77464","0.00011","14.3189","0.00007","90","","90","","90","","2433.9","0.02","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Li12 Si7 -","- Li12 Si7 -","- Li96 Si56 -","8","1","WS5053","Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.","Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)","Acta Crystallographica Section B","2007","63","1","63","68","10.1107/S0108768106046465","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102766","11.9836","0.0007","7.382","0.0012","21.67","0.002","90","","90","","90","","1917","0.4","190","2","190","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C96 H64 Cl8 F8 -","8","1","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71073","MoKα","","0.062","0.0486","","","0.1364","0.1441","","","","","","1.057","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102767","17.4184","0.0017","5.8649","0.0006","19.44","0.0019","90","","104.981","0.005","90","","1918.4","0.3","190","2","190","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C96 H64 Cl8 F8 -","8","1","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71069","MoKα","","0.0357","0.0304","","","0.0797","0.0828","","","","","","1.068","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102768","17.9426","0.0018","6.0863","0.0006","18.3206","0.0018","90","","103.701","0.005","90","","1943.8","0.3","190","2","190","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C96 H64 Cl8 F8 -","8","1","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71069","MoKα","","0.0497","0.0344","","","0.0876","0.0965","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102769","11.3527","0.0011","3.9099","0.0004","21.92","0.002","90","","99.966","0.005","90","","958.3","0.16","190","2","190","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C48 H32 Cl4 F4 -","4","1","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71069","MoKα","","0.0469","0.0376","","","0.0923","0.0981","","","","","","1.093","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102770","9.55","0.001","13.1441","0.0013","15.6777","0.0016","90","","96.323","0.005","90","","1956","0.3","190","2","190","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 Cl F -","- C12 H8 Cl F -","- C96 H64 Cl8 F8 -","8","2","BK5043","Luthe, G.; Swenson, D. C.; Robertson, L. W.","Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)","Acta Crystallographica Section B","2007","63","2","319","327","10.1107/S0108768106054255","","","0.71069","MoKα","","0.0662","0.0408","","","0.1005","0.1111","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102771","5.9588","0.0008","11.8583","0.0016","15.647","0.002","79.036","0.002","80.499","0.003","82.506","0.002","1065","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C42 H54 Cl6 O4 -","- C42 H54 Cl6 O4 -","- C42 H54 Cl6 O4 -","1","0.5","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.114","0.0477","","","0.081","0.0932","","","","","","0.799","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2102772","18.568","0.004","6.1926","0.0013","19.803","0.004","90","","107.746","0.004","90","","2168.7","0.8","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C50 H62 N2 O4 -","- C50 H62 N2 O4 -","- C100 H124 N4 O8 -","2","0.5","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.1204","0.0485","","","0.0994","0.116","","","","","","0.768","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102773","8.5371","0.001","8.6632","0.0011","13.2984","0.0016","95.145","0.002","107.409","0.002","98.765","0.002","917.93","0.19","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C40 H52 O4 -","- C40 H52 O4 -","- C40 H52 O4 -","1","0.5","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.0768","0.0518","","","0.1469","0.163","","","","","","0.836","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102774","8.5068","0.0009","14.2208","0.0016","15.5262","0.0017","105.87","0.002","95.227","0.002","106.512","0.002","1702.9","0.3","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C40 H52 O2 -","- C40 H52 O2 -","- C80 H104 O4 -","2","1","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.1029","0.0496","","","0.0987","0.1116","","","","","","0.838","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102775","8.5919","0.0011","14.3168","0.0018","15.9405","0.0019","105.569","0.002","96.118","0.003","107.024","0.002","1769.2","0.4","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C40 H52 O2 -","- C40 H52 O2 -","- C80 H104 O4 -","2","1","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.1186","0.0496","","","0.1187","0.1365","","","","","","0.815","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2102776","49.67","0.015","13.181","0.004","6.0588","0.0019","90","","94.425","0.006","90","","3955","2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C40 H62 O5 -","- C40 H56 O2 -","- C160 H224 O8 -","4","0.5","BM5041","Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve","Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin","Acta Crystallographica Section B","2007","63","2","328","337","10.1107/S0108768106052633","","","0.71073","MoKα","","0.0812","0.051","","","0.1274","0.1372","","","","","","1.033","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102777","7.6396","0.0012","4.9447","0.0007","9.3596","0.0014","90","","111.427","0.011","90","","329.13","0.09","293","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.023","","","","0.0402","","","","","","1.448","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102778","7.6303","0.0012","4.9405","0.0007","9.3547","0.0014","90","","111.395","0.011","90","","328.35","0.09","250","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.0222","","","","0.038","","","","","","1.408","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102779","7.6231","0.0012","4.937","0.0007","9.3528","0.0014","90","","111.386","0.011","90","","327.76","0.09","200","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.0216","","","","0.0383","","","","","","1.46","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102780","7.614","0.0012","4.9319","0.0007","9.347","0.0014","90","","111.371","0.011","90","","326.86","0.09","150","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.0201","","","","0.0355","","","","","","1.384","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102781","7.6084","0.0013","4.9291","0.0007","9.3464","0.0015","90","","111.371","0.012","90","","326.41","0.09","100","1","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Ba O9 V4 -","- Ba O9 V4 -","- Ba2 O18 V8 -","2","0.5","BM5044","Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.","Synthesis and structural characterization of BaV~4~O~9~","Acta Crystallographica Section B","2007","63","2","270","276","10.1107/S0108768107003734","","","0.71073","MoKα","","","0.0206","","","","0.0353","","","","","","1.457","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102782","3.6686","0.0005","22.333","0.003","8.0046","0.0011","90","","99.63","0.003","90","","646.58","0.15","90","","90","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4-dihydroxybenzoic acid","","- C7 H6 O4 -","- C7 H6 O4 -","- C28 H24 O16 -","4","1","BS5037","Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.","Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2007","63","2","303","308","10.1107/S0108768106055212","","","0.71073","MoKα","","0.0976","0.0541","","0.1317","0.1132","0.1317","","","","","","0.9636","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102783","3.6721","0.0005","22.341","0.003","8.007","0.001","90","","99.602","0.003","90","","647.68","0.15","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4-dihydroxybenzoic acid","","- C7 H6 O4 -","- C7 H6 O4 -","- C28 H24 O16 -","4","1","BS5037","Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.","Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2007","63","2","303","308","10.1107/S0108768106055212","","","0.71073","MoKα","","0.1046","0.0509","","0.1228","0.1047","0.1228","","","","","","0.9453","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102784","3.6742","0.0005","22.341","0.003","8.0065","0.001","90","","99.567","0.003","90","","648.08","0.15","110","","110","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4-dihydroxybenzoic acid","","- C7 H6 O4 -","- C7 H6 O4 -","- C28 H24 O16 -","4","1","BS5037","Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.","Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2007","63","2","303","308","10.1107/S0108768106055212","","","0.71073","MoKα","","0.1044","0.0508","","0.1226","0.1046","0.1226","","","","","","0.9458","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102785","3.6854","0.0005","22.367","0.003","8.0085","0.0011","90","","99.448","0.003","90","","651.2","0.15","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4-dihydroxybenzoic acid","","- C7 H6 O4 -","- C7 H6 O4 -","- C28 H24 O16 -","4","1","BS5037","Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.","Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2007","63","2","303","308","10.1107/S0108768106055212","","","0.71073","MoKα","","0.1132","0.054","","0.1404","0.1162","0.1404","","","","","","0.9797","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102786","13.3229","0.0003","7.0005","0.0001","9.3471","0.0002","90","","90","","90","","871.78","0.03","90","1","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C6 H3 N5 O6 -","- C6 H3 N5 O6 -","- C24 H12 N20 O24 -","4","1","BS5038","Chen, Yu-Sheng; Stash, Adam I.; Pinkerton, A. Alan","Chemical bonding and intermolecular interactions in energetic materials: 1,3,4-trinitro-7,8-diazapentalene","Acta Crystallographica, Section B: Structural Science","2007","63","2","309","318","10.1107/S010876810700242X","","","0.56083","AgKα","","","0.0256","","","","0.0229","","","","","","1.4356","","","","has coordinates,has Fobs","208984","2020-10-21","18:00:00",""
"2102787","7.6889","0.0003","5.3381","0.0003","5.4763","0.0001","90","","90","","89.921","0.004","224.77","0.016","","","295","","","","","","","","","4","","","","","","","- Ca3.333 Nb2.666 O11.333 Ti0.667 -","","","1","","CK5021","Guevarra, Jonathan; van Smaalen, Sander; Schönleber, Andreas; Lichtenberg, Frank","Superspace description of the crystal structures of Ca~<i>n~</i>(Nb,Ti)~<i>n~</i>O~3<i>n~+2</i> (<i>n</i> = 5 and 6)","Acta Crystallographica Section B","2007","63","2","183","189","10.1107/S0108768107002340","","","0.71069","MoKα","","0.0583","0.0512","","","0.06","0.0614","","","","","","2.63","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102788","7.6805","0.0003","5.3641","0.0003","5.4653","0.0001","90","","90","","90.036","0.004","225.165","0.016","","","295","","","","","","","","","4","","","","","","","- Ca3.429 Nb2.606 O11.429 Ti0.823 -","","","1","","CK5021","Guevarra, Jonathan; van Smaalen, Sander; Schönleber, Andreas; Lichtenberg, Frank","Superspace description of the crystal structures of Ca~<i>n~</i>(Nb,Ti)~<i>n~</i>O~3<i>n~+2</i> (<i>n</i> = 5 and 6)","Acta Crystallographica Section B","2007","63","2","183","189","10.1107/S0108768107002340","","","0.71069","MoKα","","0.0647","0.0581","","","0.0652","0.0666","","","","","","2.59","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102789","4.21616","0.00013","11.023","0.0004","7.2951","0.0003","90","","90","","90","","339.04","0.02","","","358","","","","","","","","","4","C m c m","-C 2c 2","63","Magnesium chloride hydrate","Magnesium chloride tetrahydrate","","- Cl2 H8 Mg O4 -","- Cl2 Mg O4 -","- Cl4 Mg2 O8 -","2","0.125","KD5011","Sugimoto, Kunihisa; E. Dinnebier, Robert; Jonathan C. Hanson","Structures of three dehydration products of bischofite from <i>in situ</i> synchrotron powder diffraction data (MgCl~2~·<i>n</i>H~2~O; <i>n</i> = 1, 2, 4)","Acta Crystallographica Section B","2007","63","2","235","242","10.1107/S0108768107002558","","","0.92187","synchrotron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102790","7.4279","0.0004","8.5736","0.0004","3.65065","0.00016","90","","98.58","0.002","90","","229.89","0.02","","","396","","","","","","","","","4","C 1 2/m 1","-C 2y","12","Magnesium chloride hydrate","Magnesium chloride dihydrate","","- Cl2 H4 Mg O2 -","- Cl2 H4 Mg O2 -","- Cl4 H8 Mg2 O4 -","2","0.25","KD5011","Sugimoto, Kunihisa; E. Dinnebier, Robert; Jonathan C. Hanson","Crystal structures of dehydration products of Bischofite, MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data","Acta Crystallographica, Section B","2007","63","2","235","242","10.1107/S0108768107002558","","","0.92187","synchrotron","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102791","8.9171","0.0006","3.63421","0.00018","11.4775","0.0007","90","","90","","90","","371.95","0.04","","","434","","","","","","","","","4","P n m a","-P 2ac 2n","62","Magnesium chloride hydrate","Magnesium chloride monohydrate","","- Cl2 H2 Mg O -","- Cl2 H2 Mg O -","- Cl8 H8 Mg4 O4 -","4","0.5","KD5011","Sugimoto, Kunihisa; E. Dinnebier, Robert; Jonathan C. Hanson","Crystal structures of dehydration products of Bischofite, MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data","Acta Crystallographica, Section B","2007","63","2","235","242","10.1107/S0108768107002558","","","0.92187","synchrotron","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102792","3.04245","0.00002","3.04245","0.00002","22.6641426","0.0000007","90","","90","","120","","181.68","0.04","","","298","","","","","","","","","4","R -3 m :H","-R 3 2""","166","Mg-Al Layered Double Hydroxide","","","?","- C0.49974 Al0.99999 Mg2.00001 O9.168 -","- C0.49974 Al0.99999 Mg2.00001 O9.168 -","","","LM5004","Radha A. V.; Kamath, P. Vishnu; Shivakumara, C.","Order and disorder among the layered double hydroxides: a combined Rietveld and DIFFaX approach","Acta Crystallographica, Section B: Structural Science","2007","63","2","243","250","10.1107/S010876810700122X","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","288014","2023-12-04","17:32:06",""
"2102793","3.066045","0.000019","3.066045","0.000019","22.5931129","0.0000003","90","","90","","120","","183.93","0.02","","","298","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","?","- C0.46722 Al0.93441 Co2.04471 O8.99286 -","- C0.46722 Al0.93441 Co2.04471 O8.99286 -","","","LM5004","Radha A. V.; Kamath, P. Vishnu; Shivakumara, C.","Order and disorder among the layered double hydroxides: a combined Rietveld and DIFFaX approach","Acta Crystallographica, Section B: Structural Science","2007","63","2","243","250","10.1107/S010876810700122X","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","288014","2023-12-04","17:32:07",""
"2102794","9.6987","0.0003","9.6933","0.0003","7.017","0.0002","90.637","0.003","89.172","0.003","120.136","0.002","570.46","0.04","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Ca5 V3 O12 F -","- Ca10 F2 O24 V6 -","- Ca10 F2 O24 V6 -","","","LM5005","Baikie, T; Elcombe, M; Kim, J.Y; Mercier, P.H.J; Mitchell, L.D; White, T.J; Whitfield, P.S","Triclinic apatites","Acta Crystallographica, Section B","2007","63","2","251","256","10.1107/S0108768106053316","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102795","9.6841","0.0005","9.6906","0.0005","6.9815","0.0003","90.623","0.003","88.869","0.003","120.371","0.003","565.15","0.05","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Svabite","- Ca5 As3 O12 F -","- As6 Ca10 F2 O24 -","- As6 Ca10 F2 O24 -","","","LM5005","Baikie, T; Elcombe, M; Kim, J.Y; Mercier, P.H.J; Mitchell, L.D; White, T.J; Whitfield, P.S","Triclinic apatites","Acta Crystallographica, Section B","2007","63","2","251","256","10.1107/S0108768106053316","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102796","12.124","0.002","14.646","0.003","6.1585","0.0012","90","","97.38","0.03","90","","1084.5","0.4","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-bromobenzophenone","(4-bromophenyl)(phenyl)methanone","","- C13 H9 Br O -","- C13 H9 Br O -","- C52 H36 Br4 O4 -","4","1","RY5005","Strzhemechny, Mikhail A.; Baumer, Vyacheslav N.; Avdeenko, Anatoli A.; Pyshkin, Oleg S.; Romashkin, Roman V.; Buravtseva, Lyubov M.","Polymorphism of 4-bromobenzophenone","Acta Crystallographica Section B","2007","63","2","296","302","10.1107/S0108768106054334","","","0.71073","MoKα","","0.1091","0.0693","","","0.1875","0.228","","","","","","0.999","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102797","12.092","0.002","14.343","0.003","6.1243","0.0012","90","","97.26","0.03","90","","1053.7","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-bromobenzophenone","(4-bromophenyl)(phenyl)methanone","","- C13 H9 Br O -","- C13 H9 Br O -","- C52 H36 Br4 O4 -","4","1","RY5005","Strzhemechny, Mikhail A.; Baumer, Vyacheslav N.; Avdeenko, Anatoli A.; Pyshkin, Oleg S.; Romashkin, Roman V.; Buravtseva, Lyubov M.","Polymorphism of 4-bromobenzophenone","Acta Crystallographica Section B","2007","63","2","296","302","10.1107/S0108768106054334","","","0.71073","MoKα","","0.1088","0.0853","","","0.2491","0.2941","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102798","6.1056","0.001","7.2931","0.0016","12.0999","0.0017","98.197","0.015","98.735","0.013","91.111","0.015","526.64","0.16","100","2","100","2","","","","","","","","4","P -1","-P 1","2","4-bromobenzophenone","(4-bromophenyl)(phenyl)methanone","","- C13 H9 Br O -","- C13 H9 Br O -","- C26 H18 Br2 O2 -","2","1","RY5005","Strzhemechny, Mikhail A.; Baumer, Vyacheslav N.; Avdeenko, Anatoli A.; Pyshkin, Oleg S.; Romashkin, Roman V.; Buravtseva, Lyubov M.","Polymorphism of 4-bromobenzophenone","Acta Crystallographica Section B","2007","63","2","296","302","10.1107/S0108768106054334","","","0.71073","MoKα","","0.0982","0.078","","","0.1883","0.2042","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102799","8.515","0.002","11.69","0.002","7.595","0.002","90","","112.7","0.03","90","","697.4","0.3","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","cesium arsenate","cesium arsenate(V)","","- As3 Cs O8 -","- As3 Cs O8 -","- As12 Cs4 O32 -","4","0.5","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0225","0.0201","","","0.0526","0.0537","","","","","","1.034","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102800","5.154","0.001","6.967","0.001","7.532","0.002","63.9","0.03","78.61","0.03","84.35","0.03","238.08","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","potassium hydrogen arsenate","","","- As4 H3 K O12 -","- As4 H3 K O12 -","- As4 H3 K O12 -","1","0.5","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0328","0.0243","","","0.0531","0.0557","","","","","","1.117","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102801","6.051","0.001","9.727","0.002","9.054","0.002","90","","94.21","0.03","90","","531.46","0.18","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","potassium hydrogen arsenate","","","- As2 H K O6 -","- As2 H K O6 -","- As8 H4 K4 O24 -","4","1","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0191","0.0166","","","0.0419","0.0428","","","","","","1.124","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102802","9.666","0.002","8.553","0.002","9.97","0.002","90","","117.86","0.03","90","","728.7","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","lithium hydrogen arsenate","","","- As3 H2 Li O9 -","- As3 H2 Li O9 -","- As12 H8 Li4 O36 -","4","1","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0203","0.0169","","","0.0403","0.0413","","","","","","1.135","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102803","11.456","0.002","9.133","0.002","5.63","0.001","90","","115.56","0.03","90","","531.4","0.2","293","2","293","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","lithium hydrogen arsenate","","","- As4 H6 Li2 O14 -","- As4 H6 Li2 O14 -","- As8 H12 Li4 O28 -","2","0.25","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0198","0.0168","","","0.0396","0.0406","","","","","","1.14","","","","has coordinates","218928","2020-10-21","18:00:00",""
"2102804","5.169","0.001","7.036","0.001","7.766","0.002","63.31","0.03","79.87","0.03","84.38","0.03","248.36","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","rubidium hydrogen arsenate","","","- As4 H3 O12 Rb -","- As4 H3 O12 Rb -","- As4 H3 O12 Rb -","1","0.5","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0314","0.028","","","0.0746","0.0771","","","","","","1.044","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102805","7.162","0.001","7.678","0.002","7.88","0.002","110.72","0.03","106.47","0.03","105.43","0.03","354.8","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","silver hydrogen arsenate","","","- Ag As3 H2 O9 -","- Ag As3 H2 O9 -","- Ag2 As6 H4 O18 -","2","1","SN5044","Schwendtner, Karolina; Kolitsch, Uwe","Octahedral As in <i>M</i>^+^ arsenates ‒ architecture and seven new members","Acta Crystallographica Section B","2007","63","2","205","215","10.1107/S0108768106054942","","","0.71073","MoKα","","0.0315","0.0286","","","0.0716","0.0732","","","","","","1.091","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102806","8.242","0.002","8.3027","0.0018","11.785","0.002","90","","90","","90","","806.5","0.3","299","2","299","2","","","","","","","","3","P b n m","-P 2c 2ab","62","","","","- Br3 Cs Eu -","- Br3 Cs Eu -","- Br12 Cs4 Eu4 -","4","0.5","WS5050","Ehrenberg, Helmut; Fuess, Hartmut; Hesse, Sabine; Zimmermann, Joerg; von Seggern, Heinz; Knapp, Michael","Structures of CsEuBr~3~ and its degradation product Cs~2~EuBr~5~·10H~2~O","Acta Crystallographica Section B","2007","63","2","201","204","10.1107/S0108768106049032","","","0.71073","MoKα","","0.1482","0.0393","","","0.0788","0.0917","","","","","","0.825","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102807","8.047","0.002","13.998","0.003","19.558","0.002","90","","90","","90","","2203.1","0.8","299","2","299","2","","","","","","","","5","P b c m","-P 2c 2b","57","","","","- Br5 Cs2 Eu H20 O10 -","- Br5 Cs2 Eu H20 O10 -","- Br20 Cs8 Eu4 H80 O40 -","4","0.5","WS5050","Ehrenberg, Helmut; Fuess, Hartmut; Hesse, Sabine; Zimmermann, Joerg; von Seggern, Heinz; Knapp, Michael","Structures of CsEuBr~3~ and its degradation product Cs~2~EuBr~5~·10H~2~O","Acta Crystallographica Section B","2007","63","2","201","204","10.1107/S0108768106049032","","","0.71073","MoKα","","0.1504","0.0542","","","0.0795","0.0978","","","","","","0.928","","","","has coordinates","203508","2020-10-21","18:00:00",""
"2102808","10.6031","","11.5968","","5.5032","","97.879","","103.891","","71.457","","621.434","","300","","300","2","","","","","","","","4","P -1","-P 1","2","","5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione","","- C13 H13 N O4 -","- C13 H13 N O4 -","- C26 H26 N2 O8 -","2","1","AV5081","Ľubomír Smrčok; Vladimír Jorík; Eva Scholtzovaá; Viktor Milata","<i>Ab initio</i> structure determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data ‒ a combined use of X-ray, molecular and solid-state DFT study","Acta Crystallographica Section B","2007","63","3","477","484","10.1107/S0108768107006568","","","1.78892","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102809","4.934","0.003","9.955","0.006","10.854","0.009","90","","97.44","0.01","90","","528.6","0.6","300","","300","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Bis(glycinium) oxalate","","","- C6 H12 N2 O8 -","- C6 H12 N2 O8 -","- C12 H24 N4 O16 -","2","0.5","AV5084","Chitra, R.; Choudhury, R. R","Investigation of hydrogen-bond network in bis(glycinium) oxalate using single-crystal neutron diffraction and spectroscopic studies","Acta Crystallographica Section B","2007","63","3","497","504","10.1107/S0108768107016965","","neutron","0.995","neutron","","0.1016","0.0573","","","0.1392","0.1802","","","","","","1.089","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2102810","5.4876","0.0016","10.021","0.003","13.868","0.004","109.079","0.005","94.378","0.005","94.538","0.005","714.2","0.4","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","DL-arginine DL-tartaric acid complex","","- C10 H20 N4 O8 -","- C10 H20 N4 O8 -","- C20 H40 N8 O16 -","2","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.1123","0.0622","","","0.1124","0.1323","","","","","","1.067","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102811","9.907","0.002","8.7428","0.0018","14.076","0.003","90","","109.412","0.003","90","","1149.9","0.4","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-arginine L-tartaric acid complex","","- C16 H34 N8 O10 -","- C16 H34 N8 O10 -","- C32 H68 N16 O20 -","2","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.0358","0.0339","","","0.0868","0.0881","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102812","10.087","0.003","23.003","0.008","9.414","0.003","90","","90.82","0.007","90","","2184.1","1.2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","DL-lysine DL-tartaric acid monohydrate complex","","- C16 H36 N4 O11 -","- C16 H34 N4 O11 -","- C64 H136 N16 O44 -","4","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.0947","0.0706","","","0.1991","0.2181","","","","","","1.101","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102813","5.1849","0.0011","16.667","0.004","7.6701","0.0017","90","","96.366","0.004","90","","658.7","0.3","2983","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-lysine D-hydrogen tartrate","","- C10 H20 N2 O8 -","- C10 H20 N2 O8 -","- C20 H40 N4 O16 -","2","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.0459","0.0401","","","0.0879","0.0902","","","","","","1.126","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102814","5.1022","0.0011","17.444","0.004","7.547","0.002","90","","97.748","0.004","90","","665.6","0.3","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-lysine L-hydrogen tartrate","","- C10 H20 N2 O8 -","- C10 H20 N2 O8 -","- C20 H40 N4 O16 -","2","1","BK5044","Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.","X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid","Acta Crystallographica Section B","2007","63","3","459","468","10.1107/S010876810701107X","","","0.71073","MoKα","","0.0508","0.0482","","","0.1144","0.116","","","","","","1.132","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102815","10.0748","0.0005","6.6473","0.0003","11.2997","0.0006","90","","107.189","0.003","90","","722.94","0.06","289","2","289","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C2 H2 Cs2 O5 -","- C2 H2 Cs2 O5 -","- C8 H8 Cs8 O20 -","4","0.5","BK5052","Weller, Mark T.; Henry, Paul F.; Light, Mark E.","Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction","Acta Crystallographica Section B","2007","63","3","426","432","10.1107/S0108768107014826","","","0.71073","MoKα","","0.0314","0.0249","","","0.0513","0.0536","","","","","","1.168","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102816","10.1127","0.0005","6.6535","0.0004","11.3257","0.0006","90","","107.19","0.004","90","","728","0.08","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C2 H2 Cs2 O5 -","- C2 H2 Cs2 O5 -","- C8 H8 Cs8 O20 -","4","0.5","BK5052","Weller, Mark T.; Henry, Paul F.; Light, Mark E.","Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction","Acta Crystallographica Section B","2007","63","3","426","432","10.1107/S0108768107014826","","","1.36","","","","","","","","","","","1.44","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102817","10.075","0.005","6.6473","0.0003","11.2997","0.0006","90","","107.189","0.003","90","","722.9","0.4","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C2 H2 Cs2 O5 -","- C2 H2 Cs2 O5 -","- C8 H8 Cs8 O20 -","4","0.5","BK5052","Weller, Mark T.; Henry, Paul F.; Light, Mark E.","Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction","Acta Crystallographica Section B","2007","63","3","426","432","10.1107/S0108768107014826","","","","","","","","","","","","","","1.82","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102818","10.1125","0.0006","6.6535","0.0004","11.3255","0.0007","90","","107.191","0.004","90","","727.98","0.09","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C2 H2 Cs2 O5 -","- C2 H2 Cs2 O5 -","- C8 H8 Cs8 O20 -","4","0.5","BK5052","Weller, Mark T.; Henry, Paul F.; Light, Mark E.","Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction","Acta Crystallographica Section B","2007","63","3","426","432","10.1107/S0108768107014826","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102819","8.1711","0.001","10.9972","0.0012","9.4601","0.0011","90","","91.575","0.005","90","","849.76","0.17","150","1","150","1","","","","","","","","5","P 1 2/c 1","-P 2yc","13","Cyclamic acid","N-Cyclohexylsulfamic acid","","- C6 H13 N O3 S -","- C6 H13 N O3 S -","- C24 H52 N4 O12 S4 -","4","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0439","0.0338","","","0.0812","0.0904","","","","","","1.123","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102820","31.083","0.006","6.2718","0.0014","8.5682","0.0017","90","","94.481","0.01","90","","1665.2","0.6","150","1","150","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Sodium cyclamate","Sodium N-cyclohexylsulfamate","","- C6 H12 N Na O3 S -","- C6 H12 N Na O3 S -","- C48 H96 N8 Na8 O24 S8 -","8","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0741","0.0533","","","0.1189","0.1296","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102821","33.656","0.008","6.274","0.003","8.572","0.004","90","","93.35","0.01","90","","1807","1.3","150","1","150","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Potassium cyclamate","Potassium N-cyclohexylsulfamate","","- C6 H12 K N O3 S -","- C6 H12 K N O3 S -","- C48 H96 K8 N8 O24 S8 -","8","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0535","0.0372","","","0.0828","0.09","","","","","","1.067","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102822","33.6671","0.0019","6.4571","0.0012","8.7572","0.0015","90","","92.961","0.002","90","","1901.2","0.5","150","1","150","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Ammonium cyclamate","Ammonium N-cyclohexylsulfamate","","- C6 H16 N2 O3 S -","- C6 H16 N2 O3 S -","- C48 H128 N16 O24 S8 -","8","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0594","0.0415","","","0.0791","0.091","","","","","","1.203","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102823","34.039","0.005","6.451","0.002","8.811","0.002","90","","92.67","0.01","90","","1932.7","0.8","293","1","293","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Rubidium cyclamate","Rubidium N-cyclohexylsulfamate","","- C6 H12 N O3 Rb S -","- C6 H12 N O3 Rb S -","- C48 H96 N8 O24 Rb8 S8 -","8","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0275","0.0237","","","0.0581","0.0598","","","","","","1.101","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102824","10.951","0.0011","13.5112","0.0012","14.6202","0.0015","90","","99.425","0.005","90","","2134","0.4","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Tetra-n-propylammonium cyclamate","Tetra-n-propylammonium N-cyclohexylsulfamate","","- C18 H40 N2 O3 S -","- C18 H40 N2 O3 S -","- C72 H160 N8 O12 S4 -","4","1","BM5046","Leban, Ivan; Rudan-Tasic, Darja; Lah, Nina; Klofutar, Cveto","Structures of artificial sweeteners ‒ cyclamic acid and sodium cyclamate with other cyclamates","Acta Crystallographica Section B","2007","63","3","418","425","10.1107/S0108768107013961","","","0.71073","MoKα","","0.0615","0.0414","","","0.1152","0.1314","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102825","4.2021","0.0003","21.0409","0.0013","14.3803","0.0009","90","","96.248","0.001","90","","1263.9","0.14","173","2","173","2","","","","","","","","4","C 1 c 1","C -2yc","9","","(E)-2-bromobenzaldehyde 4-cyanophenylhydrazone","","- C14 H10 Br N3 -","- C14 H10 Br N3 -","- C56 H40 Br4 N12 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0288","0.0258","","","0.0598","0.0613","","","","","","1.041","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102826","4.4902","0.0004","19.9376","0.0017","14.3182","0.0012","90","","92.884","0.001","90","","1280.2","0.19","173","2","173","2","","","","","","","","4","C 1 c 1","C -2yc","9","","(E)-4-cyanobenzaldehyde 2-bromophenylhydrazone","","- C14 H10 Br N3 -","- C14 H10 Br N3 -","- C56 H40 Br4 N12 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0254","0.0237","","","0.0525","0.0533","","","","","","1.062","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102827","9.6046","0.0006","7.7953","0.0005","17.2756","0.0011","90","","104.316","0.001","90","","1253.27","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2-trifluoromethylbenzylidene)-2-methylaniline","","- C15 H12 F3 N -","- C15 H12 F3 N -","- C60 H48 F12 N4 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.035","0.0322","","","0.0821","0.084","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102828","9.7556","0.0006","7.8003","0.0005","16.8794","0.0011","90","","102.647","0.001","90","","1253.3","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2-methylbenzylidene)-2-trifluoromethylaniline","","- C15 H12 F3 N -","- C15 H12 F3 N -","- C60 H48 F12 N4 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0335","0.0284","","","0.0722","0.0752","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102829","13.4669","0.001","11.7471","0.0009","14.9271","0.0011","90","","90","","90","","2361.4","0.3","173","2","173","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","N-(2-bromobenzylidene)-2-methylaniline","","- C14 H12 Br N -","- C14 H12 Br N -","- C112 H96 Br8 N8 -","8","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0345","0.0273","","","0.06","0.0625","","","","","","1.102","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102830","13.355","0.0012","11.6667","0.0011","14.9529","0.0014","90","","90","","90","","2329.8","0.4","173","2","173","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","N-(2-methylbenzylidene)-2-bromoaniline","","- C14 H12 Br N -","- C14 H12 Br N -","- C112 H96 Br8 N8 -","8","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0345","0.0292","","","0.0653","0.0673","","","","","","1.129","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102831","6.1535","0.0009","7.199","0.001","26.253","0.004","90","","92.285","0.002","90","","1162.1","0.3","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","N-(4-methylbenzylidene)-4-cyanoaniline","","- C15 H12 N2 -","- C15 H12 N2 -","- C60 H48 N8 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0467","0.0369","","","0.0884","0.0931","","","","","","1.062","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102832","6.1878","0.0012","7.3785","0.0015","25.895","0.005","90","","94.635","0.003","90","","1178.4","0.4","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","N-(4-cyanobenzylidene)-4-methylaniline","","- C15 H12 N2 -","- C15 H12 N2 -","- C60 H48 N8 -","4","1","GP5015","Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.","Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones","Acta Crystallographica Section B","2007","63","3","485","496","10.1107/S0108768107018034","","","0.71073","MoKα","","0.0766","0.0649","","","0.1781","0.1861","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102833","19.0356","0.0006","17.4332","0.0006","17.418","0.0006","90","","113.824","0.003","90","","5287.7","0.3","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C56 H62 Cu N4 O14 S2 -","- C56 H62 Cu N4 O14 S2 -","- C224 H248 Cu4 N16 O56 S8 -","4","1","KD5008","Dorokhov, Andrey V.; Chernyshov, Dmitrii Yu.; Burlov, Anatolii S.; Garnovskii, Alexandr D.; Ivanova, Irina S.; Pyatova, Elena N.; Tsivadze, Aslan Yu.; Aslanov, Leonid A.; Chernyshev, Vladimir V.","Synchrotron powder diffraction in a systematic study of 4'-[2-(tosylamino)benzylideneamino]-2,3-benzo-15-crown-5 complexes","Acta Crystallographica Section B","2007","63","3","402","410","10.1107/S0108768107003898","","","0.51966","synchrotron","","","","","","","","","","1.304","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102834","9.2918","0.0003","23.0117","0.0007","15.2798","0.0005","90","","108.063","0.002","90","","3106.11","0.17","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H32 Li N3 O7 S2 -","- C29 H32 Li N3 O7 S2 -","- C116 H128 Li4 N12 O28 S8 -","4","1","KD5008","Dorokhov, Andrey V.; Chernyshov, Dmitrii Yu.; Burlov, Anatolii S.; Garnovskii, Alexandr D.; Ivanova, Irina S.; Pyatova, Elena N.; Tsivadze, Aslan Yu.; Aslanov, Leonid A.; Chernyshev, Vladimir V.","Synchrotron powder diffraction in a systematic study of 4'-[2-(tosylamino)benzylideneamino]-2,3-benzo-15-crown-5 complexes","Acta Crystallographica Section B","2007","63","3","402","410","10.1107/S0108768107003898","","","0.52","synchrotron","","","","","","","","","","1.98","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102835","4.97","0.0002","12.7506","0.0007","15.0499","0.0008","90","","92.293","0.004","90","","952.96","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Guaninium phosphite monohydrate","","","- C5 H10 N5 O5 P -","- C5 H10 N5 O5 P -","- C20 H40 N20 O20 P4 -","4","1","LB5008","Bendeif, El-Eulmi; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude","Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts","Acta Crystallographica Section B","2007","63","3","448","458","10.1107/S0108768107005332","","","0.71073","MoKα","","0.0434","0.043","","","0.1047","0.1052","","","","","","1.147","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102836","4.6812","0.0004","24.0561","0.0015","9.5186","0.0007","90","","99.773","0.007","90","","1056.35","0.14","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Guaninium phosphite bihydrate","","","- C5 H12 N5 O6 P -","- C5 H12 N5 O6 P -","- C20 H48 N20 O24 P4 -","4","1","LB5008","Bendeif, El-Eulmi; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude","Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts","Acta Crystallographica Section B","2007","63","3","448","458","10.1107/S0108768107005332","","","0.71073","MoKα","","0.0428","0.0399","","","0.0957","0.0975","","","","","","1.166","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102837","4.5414","0.0003","12.5774","0.0006","18.1485","0.0009","90","","93.689","0.005","90","","1034.48","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Guaninium phosphate monohydrate","","","- C5 H10 N5 O6 P -","- C5 H10 N5 O6 P -","- C20 H40 N20 O24 P4 -","4","1","LB5008","Bendeif, El-Eulmi; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude","Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts","Acta Crystallographica Section B","2007","63","3","448","458","10.1107/S0108768107005332","","","0.71073","MoKα","","0.043","0.0422","","","0.1061","0.107","","","","","","1.11","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102838","6.762","0.0001","13.8016","0.0003","7.6878","0.0002","90","","124.089","0.001","90","","594.19","0.02","298","","","","","","","","","","Jadar basin, Serbia","6","P 1 21/c 1","-P 2ybc","14","","","Jadarite","- B3 H Li Na O8 Si -","- B3 H Li Na O8 Si -","- B12 H4 Li4 Na4 O32 Si4 -","4","1","LM5008","Whitfield, Pamela S.; Le Page, Yvon; Grice, Joel D.; Stanley, Chris J.; Jones, Gary C.; Rumsey, Michael S.; Blake, Chris; Roberts, Andrew C.; Stirling, John A. R.; Carpenter, Gordon J. C.","LiNaSiB~3~O~7~(OH) – novel structure of the new borosilicate mineral jadarite determined from laboratory powder diffraction data","Acta Crystallographica Section B","2007","63","3","396","401","10.1107/S0108768107010130","","","1.5418","CuKα","","","","","","","","","","1.27","","","","","","","has coordinates","282548","2023-04-10","20:38:56",""
"2102839","3.7191","0.0002","3.7191","0.0002","5.3057","0.0004","90","","90","","90","","73.387","0.008","296","0.1","296","0.1","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102840","3.7286","0.0002","3.7286","0.0002","5.3215","0.0004","90","","90","","90","","73.982","0.008","507","3","507","3","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102841","3.7386","0.0003","3.7386","0.0003","5.3381","0.0004","90","","90","","90","","74.611","0.01","772","2","772","2","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102842","3.7503","0.0003","3.7503","0.0003","5.3564","0.0005","90","","90","","90","","75.336","0.011","1034","3","1034","3","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102843","3.764","0.0003","3.764","0.0003","5.3745","0.0005","90","","90","","90","","76.144","0.011","1291","3","1291","3","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102844","3.7781","0.0004","3.7781","0.0004","5.3833","0.0007","90","","90","","90","","76.841","0.015","1542","2","1542","2","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce0.9886 Hf0.007 O4 Zr1.0044 -","2","0.125","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102845","5.3848","0.0007","5.3848","0.0007","5.3848","0.0007","90","","90","","90","","156.14","0.04","1831","1","1831","1","","","","","","","","3","F m -3 m","-F 4 2 3","225","cerium zirconiuim oxide","cerium zirconiuim oxide","","- Ce0.5 O2 Zr0.5 -","- Ce0.4943 Hf0.0035 O2 Zr0.5022 -","- Ce1.9772 Hf0.014 O8 Zr2.0088 -","4","0.0208333","OG5020","Wakita, Takahiro; Yashima, Masatomo","<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study","Acta Crystallographica Section B","2007","63","3","384","389","10.1107/S0108768107007720","","neutron","1.8143","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102846","9.948","0.0002","7.9637","0.0002","4.9826","0.0001","90","","83.13","0.01","90","","391.902","0.017","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","L-ornithine Hydrochloride","","","- C5 H13 Cl N2 O2 -","- C5 H13 Cl N2 O2 -","- C10 H26 Cl2 N4 O4 -","2","1","SN5050","Dittrich, B.; Munshi, P.; Spackman, M. A.","Redetermination, invariom-model and multipole refinement of <small>L</small>-ornithine hydrochloride","Acta Crystallographica Section B","2007","63","3","505","509","10.1107/S0108768107014838","","","0.7107","MoKα","","0.0157","0.0136","","","","0.0089","","","","","","1.7983","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102847","6.0932","0.0005","6.0932","","6.0932","","90","","90","","90","","226.22","0.03","87","","87","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Bi1.6 Ge1.6 Te4 -","- Bi1.588 Ge1.588 Te4 -","- Bi1.588 Ge1.588 Te4 -","1","0.00520833","SO5005","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system","Acta Crystallographica, Section B","2007","63","2","346","352","10.1107/S0108768107000778","","","0.42182","synchrotron","","","","","","","","","","0.66","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102848","6.1109","0.0009","6.1109","","6.1109","","90","","90","","90","","228.2","0.06","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Bi1.6 Ge1.6 Te4 -","- Bi1.562 Ge1.564 Te4 -","- Bi1.562 Ge1.564 Te4 -","1","0.00520833","SO5005","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system","Acta Crystallographica, Section B","2007","63","2","346","352","10.1107/S0108768107000778","","","0.42182","synchrotron","","","","","","","","","","0.62","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102849","4.28072","0.00012","4.28072","","17.2651","0.0006","90","","90","","120","","273.99","0.01","87","","87","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","","","- Bi2 Ge2 Te5 -","- Bi2 Ge2.0002 Te5 -","- Bi2 Ge2.0002 Te5 -","1","0.0833333","SO5005","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system","Acta Crystallographica, Section B","2007","63","2","346","352","10.1107/S0108768107000778","","","0.42182","synchrotron","","","","","","","","","","0.74","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102850","4.3004","0.00013","4.3004","","17.3659","0.0006","90","","90","","120","","278.13","0.02","293","","87","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","","","- Bi2 Ge2 Te5 -","- Bi2 Ge2 Te5 -","- Bi2 Ge2 Te5 -","1","0.0833333","SO5005","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system","Acta Crystallographica, Section B","2007","63","2","346","352","10.1107/S0108768107000778","","","0.42206","synchrotron","","","","","","","","","","1.73","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102851","23.2312","0.0013","4.975","0.0004","15.484","0.002","90","","112.53","0.01","90","","1653","0.3","90","2","90","0.2","","","","","","","","3","C 1 2 1","C 2y","5","'cis-2,3-tetralindiol trans-2,3-tetralindiol","cis-1,2,3,4-tetrahydro-2,3-naphthalenediol trans-1,2,3,4-tetrahydro-2,3-naphthalenediol","","- C20 H22 O4 -","- C20 H22 O4 -","- C80 H88 O16 -","4","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","1.54178","CuKα","","0.0816","0.0793","","","0.2273","0.2292","","","","","","1.179","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102852","8.545","0.002","7.588","0.001","19.717","0.004","90","","90","","90","","1278.4","0.4","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","cis-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0621","0.0466","","","0.095","0.1005","","","","","","1.137","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102853","5.8751","0.0002","27.9972","0.0008","5.0132","0.0002","90","","94.528","0.001","90","","822.03","0.05","90","2","90","0.2","","","","","","","","3","P 1 21 1","P 2yb","4","(S,S)-2,3-tetralindiol","1,2,3,4-tetrahydro-(S,S)-2,3-naphthalenediol","","- C10 H12 O2 -","- C10 H12 O2 -","- C40 H48 O8 -","4","2","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","1.54178","CuKα","","0.036","0.036","","","0.0873","0.0873","","","","","","1.12","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102854","5.877","0.001","28.029","0.004","5.015","0.001","90","","94.51","0.01","90","","823.5","0.2","110","2","110","2","","","","","","","","3","P 1 21 1","P 2yb","4","(S,S)-2,3-tetralindiol","1,2,3,4-tetrahydro-(S,S)-2,3-naphthalenediol","","- C10 H12 O2 -","- C10 H12 O2 -","- C40 H48 O8 -","4","2","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0456","0.0347","","","0.0673","0.0713","","","","","","1.063","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102855","5.886","0.001","28.108","0.004","5.029","0.001","90","","94.35","0.01","90","","829.6","0.2","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","(S,S)-2,3-tetralindiol","1,2,3,4-tetrahydro-(S,S)-2,3-naphthalenediol","","- C10 H12 O2 -","- C10 H12 O2 -","- C40 H48 O8 -","4","2","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0549","0.0394","","","0.0725","0.078","","","","","","1.062","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102856","8.617","0.001","7.693","0.001","19.695","0.003","90","","90","","90","","1305.6","0.3","299","2","299","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","cis-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0711","0.0404","","","0.0789","0.0875","","","","","","1.053","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102857","8.415","0.001","7.799","0.001","19.295","0.002","90","","90","","90","","1266.3","0.3","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","rac-trans-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0384","0.0341","","","0.083","0.0859","","","","","","1.077","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102858","8.491","0.001","7.893","0.001","19.331","0.002","90","","90","","90","","1295.6","0.3","299","2","299","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","rac-trans-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0477","0.0362","","","0.0832","0.0895","","","","","","1.05","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102859","18.321","0.003","10.015","0.002","7.201","0.002","90","","95.28","0.02","90","","1315.7","0.5","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","rac-trans-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0504","0.0389","","","0.0945","0.1018","","","","","","1.054","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102860","18.578","0.005","10.007","0.003","7.272","0.002","90","","96.32","0.02","90","","1343.7","0.7","299","2","299","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","rac-trans-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C48 H96 O16 -","8","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0684","0.0474","","","0.1168","0.1276","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102861","10.183","0.001","10.183","0.001","10.796","0.001","90","","90","","120","","969.49","0.16","173","2","173","2","","","","","","","","3","P 32 2 1","P 32 2""","154","","R,R-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C36 H72 O12 -","6","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0398","0.0331","","","0.0713","0.0755","","","","","","1.082","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102862","10.229","0.001","10.229","0.001","10.909","0.001","90","","90","","120","","988.51","0.16","293","2","293","2","","","","","","","","3","P 32 2 1","P 32 2""","154","","R,R-1,2-cyclohexanediol","","- C6 H12 O2 -","- C6 H12 O2 -","- C36 H72 O12 -","6","1","WS5054","Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol","Acta Crystallographica Section B","2007","63","3","433","447","10.1107/S0108768107010579","","","0.71073","MoKα","","0.0383","0.0307","","","0.0762","0.0796","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102863","10.1541","0.0011","10.1541","0.0011","2.9735","0.0014","90","","90","","90","","306.58","0.15","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- K1.56 Mg0.78 O16 Ti7.22 -","- K1.556 Mg0.776 O16 Ti7.2232 -","- K1.556 Mg0.776 O16 Ti7.2232 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0203","0.0186","","","0.0442","0.0446","","","","","","2.03","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102864","10.1541","0.0011","10.1541","0.0011","2.9735","0.0014","90","","90","","90","","306.58","0.15","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- K1.55 Mg0.77 O16 Ti7.23 -","- K1.548 Mg0.7688 O16 Ti7.2312 -","- K1.548 Mg0.7688 O16 Ti7.2312 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0192","0.0174","","","0.0418","0.0423","","","","","","1.92","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102865","10.1541","0.0011","10.1541","0.0011","2.9735","0.0014","90","","90","","90","","306.58","0.15","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- K1.53 Mg0.77 O16 Ti7.23 -","- K1.53 Mg0.7656 O16 Ti7.2344 -","- K1.53 Mg0.7656 O16 Ti7.2344 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0206","0.0189","","","0.0448","0.0452","","","","","","2.05","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102866","10.1541","0.0011","10.1541","0.0011","2.9735","0.0014","90","","90","","90","","306.58","0.15","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- K1.54 Mg0.77 O16 Ti7.23 -","- K1.54 Mg0.7696 O16 Ti7.2304 -","- K1.54 Mg0.7696 O16 Ti7.2304 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0192","0.0175","","","0.0419","0.0424","","","","","","1.93","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102867","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.75 O16 Rb1.51 Ti7.25 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0605","0.022","","","0.0418","0.0505","","","","","","1.18","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102868","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.75 O16 Rb1.51 Ti7.25 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0605","0.0219","","","0.0417","0.0504","","","","","","1.19","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102869","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.75 O16 Rb1.5 Ti7.25 -","- Mg0.7504 O16 Rb1.502 Ti7.2496 -","- Mg0.7504 O16 Rb1.502 Ti7.2496 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0607","0.0223","","","0.0424","0.051","","","","","","1.2","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102870","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.75 O16 Rb1.5 Ti7.25 -","- Mg0.7512 O16 Rb1.502 Ti7.2488 -","- Mg0.7512 O16 Rb1.502 Ti7.2488 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0607","0.0221","","","0.0421","0.0508","","","","","","1.19","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102871","10.2052","0.0007","10.2052","0.0007","2.9717","0.0006","90","","90","","90","","309.49","0.07","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Mg0.76 O16 Rb1.51 Ti7.24 -","- Mg0.7568 O16 Rb1.512 Ti7.2432 -","- Mg0.7568 O16 Rb1.512 Ti7.2432 -","1","0.0625","AV5085","Michiue, Yuichi","Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","0.71069","MoKα","","0.0603","0.0219","","","0.0416","0.0503","","","","","","1.18","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102872","6.18123","0.00008","6.18123","","15.99","0.0003","90","","90","","120","","529.089","0.012","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Ba4 O9 Sb2 -","- Ba4 O9 Sb2 -","- Ba8 O18 Sb4 -","2","0.0833333","AV5086","Ling, Chris D.; Avdeev, Maxim; Aivazian, Karina","Synthesis, structure, and stability of the high-temperature 6H-type perovskite phase Ba~3~BaSb~2~O~9~","Acta Crystallographica Section B","2007","63","4","584","588","10.1107/S0108768107019441","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102873","11.3467","0.0014","14.1629","0.0018","14.81","0.0019","108.886","0.004","109.437","0.004","92.483","0.004","2092.9","0.5","200","2","200","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@200k","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.1121","0.0718","","","0.1866","0.2188","","","","","","1.06","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102874","11.2958","0.0002","14.0716","0.0003","14.72","0.0003","108.756","0.0008","108.628","0.0007","93.0151","0.0007","2067.74","0.07","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.043","0.0397","","","0.1097","0.1129","","","","","","1.068","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102875","11.2954","0.0002","14.0883","0.0003","14.7549","0.0003","108.638","0.0005","108.809","0.0005","92.9259","0.0006","2074.74","0.07","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k-1h-exposure","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.0481","0.0421","","","0.1147","0.1194","","","","","","1.09","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102876","11.2902","0.0004","14.1299","0.0006","14.7991","0.0006","108.584","0.0013","109.266","0.0012","92.56","0.0013","2082.65","0.14","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k-3h-exposure","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.0885","0.0561","","","0.1418","0.1573","","","","","","1.173","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102877","11.2988","0.0006","14.1506","0.0008","14.8012","0.0009","108.561","0.0018","109.475","0.0018","92.4244","0.0019","2085.7","0.2","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k-1h-exposure","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.1167","0.0631","","","0.155","0.1757","","","","","","1.208","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102878","11.3096","0.0012","14.1748","0.0016","14.8116","0.0017","108.57","0.003","109.632","0.004","92.276","0.004","2091.2","0.4","90","2","90","2","","","","","","","","3","P -1","-P 1","2","CECR-HTA-2MeOH-1.5H2O@90k-12h-exposure","","","- C43 H59 O13.5 -","- C43 H59 O13.5 -","- C86 H118 O27 -","2","1","BK5051","Shao-Liang Zheng; Marc Messerschmidt; Philip Coppens","Single-Crystal-to-Single-Crystal E->Z Isomerization of Tiglic acid in a Supramolecular Framework","Acta Crystallographica, Section B","2007","63","4","650","655","10.1107/S0108768107018538","","","0.71073","MoKα","","0.1542","0.0707","","","0.1637","0.1938","","","","","","1.199","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102879","6.7739","0.001","10.755","0.002","17.312","0.003","90","","93.8","0.02","90","","1258.5","0.4","110","","110","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H12 Cl2 N2 Pt -","- C12 H12 Cl2 N2 Pt -","- C48 H48 Cl8 N8 Pt4 -","4","1","BK5058","Maheshwari, Vidhi; Carlone, Maria; Fronczek, Frank R.; Marzilli, Luigi G.","Ligand and coordination-plane distortions in platinum(II) complexes of isomers of dimethyl-2,2'-bipyridine","Acta Crystallographica Section B","2007","63","4","603","611","10.1107/S0108768107027024","","","0.71073","MoKα","","0.053","0.037","","","0.079","0.085","","","","","","1.043","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102880","13.162","0.003","9.088","0.002","12.125","0.003","90","","121.11","0.011","90","","1241.8","0.5","105","","105","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Dichloro-(5,5'-dimethyl-2,2'-bipyridyl-N,N')-platimun(II)","","- C12 H12 Cl2 N2 Pt -","- C12 H12 Cl2 N2 Pt -","- C48 H48 Cl8 N8 Pt4 -","4","0.5","BK5058","Maheshwari, Vidhi; Carlone, Maria; Fronczek, Frank R.; Marzilli, Luigi G.","Ligand and coordination-plane distortions in platinum(II) complexes of isomers of dimethyl-2,2'-bipyridine","Acta Crystallographica Section B","2007","63","4","603","611","10.1107/S0108768107027024","","","0.71073","MoKα","","0.031","0.026","","","0.055","0.056","","","","","","1.056","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102881","8.1049","0.001","8.7028","0.001","12.005","0.002","73.863","0.005","73.919","0.005","77.132","0.006","771.78","0.18","105","","105","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H15 Cl2 N3 Pt -","- C14 H15 Cl2 N3 Pt -","- C28 H30 Cl4 N6 Pt2 -","2","1","BK5058","Maheshwari, Vidhi; Carlone, Maria; Fronczek, Frank R.; Marzilli, Luigi G.","Ligand and coordination-plane distortions in platinum(II) complexes of isomers of dimethyl-2,2'-bipyridine","Acta Crystallographica Section B","2007","63","4","603","611","10.1107/S0108768107027024","","","0.71073","MoKα","","0.027","0.023","","","0.044","0.045","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102882","7.3395","0.001","10.58","0.002","12.093","0.002","70.602","0.009","87.384","0.012","79.978","0.012","872.1","0.3","110","","110","","","","","","","","","6","P -1","-P 1","2","","","","- C36 H36 B2 F8 N6 Pt -","- C36 H36 B2 F8 N6 Pt -","- C36 H36 B2 F8 N6 Pt -","1","0.5","BK5058","Maheshwari, Vidhi; Carlone, Maria; Fronczek, Frank R.; Marzilli, Luigi G.","Ligand and coordination-plane distortions in platinum(II) complexes of isomers of dimethyl-2,2'-bipyridine","Acta Crystallographica Section B","2007","63","4","603","611","10.1107/S0108768107027024","","","0.71073","MoKα","","0.05","0.043","","","0.077","0.082","","","","","","1.059","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102883","27.3197","0.0011","27.3197","0.0011","9.2582","0.0006","90","","90","","120","","5984.2","0.5","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H9 Br2 N O2 S -","- C12 H9 Br2 N O2 S -","- C216 H162 Br36 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.1299","0.0864","","","0.1811","0.2064","","","","","","1.069","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102884","28.022","0.0006","28.022","0.0006","9.5386","0.0003","90","","90","","120","","6486.5","0.3","293","2","293","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C13 H9 Br F3 N O2 S -","- C13 H9 Br F3 N O2 S -","- C234 H162 Br18 F54 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0678","0.0401","","","0.1014","0.1118","","","","","","0.986","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102885","28.134","0.004","28.134","0.004","9.024","0.0018","90","","90","","120","","6185.8","1.8","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Br I N O2 S -","- C12 H9 Br I N O2 S -","- C216 H162 Br18 I18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0764","0.06","","","0.17","0.1796","","","","","","1.1","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102886","27.045","0.004","27.045","0.004","9.1556","0.001","90","","90","","120","","5799.5","1.4","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Br Cl N O2 S -","- C12 H9 Br Cl N O2 S -","- C216 H162 Br18 Cl18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0985","0.0494","","","0.1004","0.1134","","","","","","0.937","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102887","27.3848","0.0015","27.3848","0.0015","9.2241","0.0007","90","","90","","120","","5990.6","0.6","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C14 H10 Cl N O2 S -","- C14 H10 Cl N O2 S -","- C252 H180 Cl18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0932","0.0716","","","0.1598","0.1756","","","","","","0.928","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102888","27.805","0.003","27.805","0.003","9.4583","0.0012","90","","90","","120","","6332.7","1.3","293","2","293","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C13 H9 Cl F3 N O2 S -","- C13 H9 Cl F3 N O2 S -","- C234 H162 Cl18 F54 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.1283","0.0556","","","0.1171","0.139","","","","","","0.902","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102889","26.4119","0.0008","26.4119","0.0008","9.3936","0.0005","90","","90","","120","","5674.9","0.4","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Cl1.8 F0.2 N O2 S -","- C12 H9 Cl1.8 F0.2 N O2 S -","- C216 H162 Cl32.4 F3.6 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0646","0.0481","","","0.118","0.1259","","","","","","1.049","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102890","27.812","0.004","27.812","0.004","9.0055","0.0018","90","","90","","120","","6032.6","1.7","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Cl I N O2 S -","- C12 H9 Cl I N O2 S -","- C216 H162 Cl18 I18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0336","0.0255","","","0.0559","0.058","","","","","","1.014","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102891","27.0722","0.0008","27.0722","0.0008","9.4838","0.0008","90","","90","","120","","6019.5","0.6","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H9 Br N2 O2 S -","- C13 H9 Br N2 O2 S -","- C234 H162 Br18 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0713","0.047","","","0.1041","0.1133","","","","","","1.016","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102892","27.6017","0.0008","27.6017","0.0008","9.4505","0.0003","90","","90","","120","","6235.3","0.3","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C14 H9 F3 N2 O2 S -","- C14 H9 F3 N2 O2 S -","- C252 H162 F54 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0785","0.0668","","","0.1639","0.1699","","","","","","1.211","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102893","26.8055","0.0015","26.8055","0.0015","9.5489","0.0006","90","","90","","120","","5942","0.6","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H9 Cl N2 O2 S -","- C13 H9 Cl N2 O2 S -","- C234 H162 Cl18 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0651","0.0435","","","0.1107","0.1205","","","","","","1.049","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102894","27.4867","0.0007","27.4867","0.0007","9.3972","0.0007","90","","90","","120","","6148.6","0.5","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H9 I N2 O2 S -","- C13 H9 I N2 O2 S -","- C234 H162 I18 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0799","0.0488","","","0.1158","0.1292","","","","","","0.939","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102895","26.9964","0.0006","26.9964","0.0006","9.5869","0.0005","90","","90","","120","","6050.9","0.4","120","2","120","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C14 H12 N2 O2 S -","- C14 H12 N2 O2 S -","- C252 H216 N36 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0736","0.0428","","","0.0988","0.1082","","","","","","1.034","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102896","26.5333","0.0004","26.5333","0.0004","9.2014","0.0003","90","","90","","120","","5610.1","0.2","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Br F N O2 S -","- C12 H9 Br F N O2 S -","- C216 H162 Br18 F18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0407","0.0313","","","0.0771","0.0808","","","","","","1.026","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102897","27.4403","0.0004","27.4403","0.0004","9.5034","0.0003","90","","90","","120","","6197.1","0.2","293","2","293","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H9 F4 N O2 S -","- C13 H9 F4 N O2 S -","- C234 H162 F72 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.08","0.0468","","","0.1273","0.1396","","","","","","1.006","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102898","25.9241","0.0008","25.9241","0.0008","9.3533","0.0005","90","","90","","120","","5443.8","0.4","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 Cl F N O2 S -","- C12 H9 Cl F N O2 S -","- C216 H162 Cl18 F18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0601","0.0559","","","0.1496","0.1541","","","","","","0.997","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102899","24.9922","0.0005","24.9922","0.0005","9.5804","0.0004","90","","90","","120","","5182.3","0.3","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H9 F2 N O2 S -","- C12 H9 F2 N O2 S -","- C216 H162 F36 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0522","0.0395","","","0.0949","0.0992","","","","","","1.032","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102900","27.3131","0.0005","27.3131","0.0005","9.1331","0.0002","90","","90","","120","","5900.5","0.2","120","2","120","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H9 F I N O2 S -","- C12 H9 F I N O2 S -","- C216 H162 F18 I18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0355","0.0317","","","0.0819","0.0834","","","","","","1.105","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102901","27.1912","0.001","27.1912","0.001","9.4503","0.0007","90","","90","","120","","6051.1","0.5","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H12 Br N O2 S -","- C13 H12 Br N O2 S -","- C234 H216 Br18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0688","0.0436","","","0.0906","0.0985","","","","","","0.967","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102902","27.7243","0.0007","27.7243","0.0007","9.8101","0.0005","90","","90","","120","","6530.2","0.4","293","2","293","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C14 H12 F3 N O2 S -","- C14 H12 F3 N O2 S -","- C252 H216 F54 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0812","0.0554","","","0.1424","0.1527","","","","","","1.144","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102903","26.7454","0.0004","26.7454","0.0004","9.5265","0.0003","90","","90","","120","","5901.5","0.2","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H12 Cl N O2 S -","- C13 H12 Cl N O2 S -","- C234 H216 Cl18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0593","0.0372","","","0.0944","0.1027","","","","","","1.088","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102904","27.7443","0.0014","27.7443","0.0014","9.3639","0.0009","90","","90","","120","","6242.2","0.7","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H12 I N O2 S -","- C13 H12 I N O2 S -","- C234 H216 I18 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.068","0.0449","","","0.1081","0.1192","","","","","","1.042","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102905","27.3759","0.0008","27.3759","0.0008","9.9002","0.0004","90","","90","","120","","6425.6","0.4","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C13 H12 I N O3 S -","- C13 H12 I N O3 S -","- C234 H216 I18 N18 O54 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0814","0.0536","","","0.1182","0.1286","","","","","","1.059","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102906","26.5773","0.0011","26.5773","0.0011","9.3206","0.0004","90","","90","","120","","5701.6","0.4","120","2","120","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H9 Cl2 N O2 S -","- C12 H9 Cl2 N O2 S -","- C216 H162 Cl36 N18 O36 S18 -","18","1","BM5045","Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.","Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures","Acta Crystallographica Section B","2007","63","4","621","632","10.1107/S010876810701395X","","","0.71073","MoKα","","0.0776","0.0565","","","0.1215","0.1292","","","","","","1.078","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102907","5.6611","0.0001","5.6611","","33.5672","0.0008","90","","90","","120","","931.64","0.03","293","","293","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","","","- Ba7 Br Co6 O17 -","- Ba6.9998 Br1.004 Co6 O16.9998 -","- Ba13.9996 Br2.008 Co12 O33.9996 -","2","0.0833333","BP5003","Kauffmann, Matthieu; Roussel, Pascal","New oxybromide cobaltites with layered perovskite-related structures: 18<i>R</i>-Ba~6~Co~5~BrO~14~ and 14<i>H</i>-Ba~7~Co~6~BrO~17~","Acta Crystallographica Section B","2007","63","4","589","596","10.1107/S0108768107029394","","","0.71069","MoKα","","0.0534","0.0476","","","0.0653","0.066","","","","","","4.7","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102908","5.6578","0.0003","5.6578","0.0003","43.166","0.004","90","","90","","120","","1196.65","0.14","293","","293","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Ba6 Br Co5 O14 -","- Ba5.9998 Br1.01 Co5 O13.9998 -","- Ba17.9994 Br3.03 Co15 O41.9994 -","3","0.0833333","BP5003","Kauffmann, Matthieu; Roussel, Pascal","New oxybromide cobaltites with layered perovskite-related structures: 18<i>R</i>-Ba~6~Co~5~BrO~14~ and 14<i>H</i>-Ba~7~Co~6~BrO~17~","Acta Crystallographica Section B","2007","63","4","589","596","10.1107/S0108768107029394","","","0.71069","MoKα","","0.0342","0.0317","","","0.0468","0.047","","","","","","3.86","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102909","5.57882","0.00005","5.57882","0.00005","13.86932","0.00016","90","","90","","120","","373.827","0.006","298","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102910","5.58829","0.00005","5.58829","0.00005","13.904","0.00017","90","","90","","120","","376.035","0.007","473","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102911","5.58986","0.00005","5.58986","0.00005","13.90943","0.00017","90","","90","","120","","376.393","0.007","503","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102912","5.59227","0.00005","5.59227","0.00005","13.91782","0.00017","90","","90","","120","","376.945","0.007","543","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102913","5.59771","0.00006","5.59771","0.00006","13.93538","0.00018","90","","90","","120","","378.155","0.008","623","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102914","5.59922","0.00006","5.59922","0.00006","13.94046","0.00018","90","","90","","120","","378.497","0.008","643","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102915","5.60065","0.00006","5.60065","0.00006","13.94476","0.00018","90","","90","","120","","378.807","0.008","663","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102916","5.60456","0.00006","5.60456","0.00006","13.9557","0.00019","90","","90","","120","","379.634","0.008","723","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102917","5.61135","0.00006","5.61135","0.00006","13.9708","0.0002","90","","90","","120","","380.966","0.008","823","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102918","5.61853","0.00007","5.61853","0.00007","13.9824","0.0002","90","","90","","120","","382.259","0.009","923","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Bismuth ferrite","","- Bi Fe O3 -","- Bi Fe O3.00003 -","- Bi6 Fe6 O18.0002 -","6","0.333333","CK5024","Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan","Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study","Acta Crystallographica Section B","2007","63","4","537","544","10.1107/S0108768107023956","","neutron","1.5944","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","199610","2020-10-21","18:00:00",""
"2102919","6.838","0.001","8.93","0.001","7.414","0.001","90","","114.8","0.006","90","","410.97","0.1","98","","98","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ge Na O5 Ta -","- Ge Na O5 Ta -","- Ge4 Na4 O20 Ta4 -","4","1","CK5025","Malcherek, Thomas","A structural phase transition in NaTaOGeO~4~ and its relation to phase transitions in titanite","Acta Crystallographica Section B","2007","63","4","545","550","10.1107/S0108768107026213","","","0.39184","synchrotron","","0.0273","0.023","","","0.0692","0.0728","","","","","","1.06","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102920","6.854","0.001","8.933","0.001","7.418","0.001","90","","114.858","0.002","90","","412.1","0.09","295","","295","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ge Na O5 Ta -","- Ge Na O5 Ta -","- Ge4 Na4 O20 Ta4 -","4","0.5","CK5025","Malcherek, Thomas","A structural phase transition in NaTaOGeO~4~ and its relation to phase transitions in titanite","Acta Crystallographica Section B","2007","63","4","545","550","10.1107/S0108768107026213","","","0.39184","synchrotron","","0.0257","0.0199","","","0.061","0.0662","","","","","","1.02","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102921","10.3414","0.0004","10.3414","0.0004","37.086","0.002","90","","90","","120","","3434.8","0.3","293","","293","","","","","","","","","3","P 61","P 61","169","","Magnesium borohydrides","","- B2 H8 Mg -","- B2 H8 Mg -","- B60 H240 Mg30 -","30","5","LM5009","Jae-Hyuk Her; Peter W. Stephens; Yan Gao; Grigorii L. Soloveichik; Job Rijssenbeek; Matthew Andrus; Ji-Cheng Zhao","Structure of unsolvated magnesium borohydride Mg(BH~4~)~2~","Acta Crystallographica Section B","2007","63","4","561","568","10.1107/S0108768107022665","","","0.700319","synchrotron","","","","","","","","","","1.187","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102922","37.072","0.001","18.6476","0.0006","10.9123","0.0003","90","","90","","90","","7543.7","0.4","293","","293","","","","","","","","","3","F d d d :1","F 2 2 -1d","70","","Magnesium borohydrides","","- B2 H8 Mg -","- B2 H8 Mg -","- B128 H512 Mg64 -","64","2","LM5009","Jae-Hyuk Her; Peter W. Stephens; Yan Gao; Grigorii L. Soloveichik; Job Rijssenbeek; Matthew Andrus; Ji-Cheng Zhao","Structure of unsolvated magnesium borohydride Mg(BH~4~)~2~","Acta Crystallographica Section B","2007","63","4","561","568","10.1107/S0108768107022665","","","0.691246","synchrotron","","","","","","","","","","1.173","","","","","","","has coordinates","264412","2021-04-22","12:19:48",""
"2102923","9.9346","0.0007","9.9132","0.0007","7.3021","0.0005","90.96","0.005","88.079","0.005","120.89","0.004","616.78","0.08","300","","300","","","","","","","","","3","P -1","-P 1","2","","","","- Ge6 La10 O27 -","- Ge6 La10 O27 -","- Ge6 La10 O27 -","1","0.5","LM5010","Pramana, S.S; Klooster, W.T; White, T.J","Framework `interstitial' oxygen in La~10~(GeO~4~)~5~(GeO~5~)O~2~ apatite electrolyte","Acta Crystallographica Section B","2007","63","4","597","602","10.1107/S0108768107024317","","neutron","1.8834","neutron","","","","","","","","","","0.72","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102924","21.3536","0.0009","4.042","0.0003","7.2723","0.0006","90","","90","","90","","627.68","0.07","295","2","295.15","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Al11 Co6 Si6 -","- Al11 Co6 Si6 -","- Al22 Co12 Si12 -","2","0.25","SN5051","Richter, Klaus W.; Prots, Yurii; Borrmann, Horst; Ramlau, Reiner; Grin, Yuri","Crystal structure and local order in Co~6~Al~11{-~<i>x</i>}Si~6+<i>x~</i>","Acta Crystallographica Section B","2007","63","4","551","560","10.1107/S0108768107029709","","","0.71073","MoKα","","","0.027","","","","0.047","","","","","","1.03","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102925","8.0839","0.0006","14.5445","0.0006","21.3536","0.0009","90","","90","","90","","2510.7","0.2","295","2","295.15","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Al11 Co6 Si6 -","- Al11 Co6 Si6 -","- Al88 Co48 Si48 -","8","1","SN5051","Richter, Klaus W.; Prots, Yurii; Borrmann, Horst; Ramlau, Reiner; Grin, Yuri","Crystal structure and local order in Co~6~Al~11{-~<i>x</i>}Si~6+<i>x~</i>","Acta Crystallographica Section B","2007","63","4","551","560","10.1107/S0108768107029709","","","0.7107","MoKα","","","0.037","","","","0.108","","","","","","1.01","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102926","8.0839","0.0003","21.3536","0.0009","8.32","0.0003","90","","119.07","0.01","90","","1255.28","0.15","295","2","295.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Al11 Co6 Si6 -","- Al11 Co6 Si6 -","- Al44 Co24 Si24 -","4","1","SN5051","Richter, Klaus W.; Prots, Yurii; Borrmann, Horst; Ramlau, Reiner; Grin, Yuri","Crystal structure and local order in Co~6~Al~11{-~<i>x</i>}Si~6+<i>x~</i>","Acta Crystallographica Section B","2007","63","4","551","560","10.1107/S0108768107029709","","","0.7107","MoKα","","","0.029","","","","0.096","","","","","","1.11","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102927","12.6516","0.0008","4.0373","0.0003","16.3456","0.0011","90","","90","","90","","834.9","0.16","","","200","","","","","","","","","3","P c a 21","P 2c -2ac","29","tetrabromothiophene","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","1.25011","","","","","","","","","","","2.48","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102928","12.6511","0.0008","4.0371","0.0003","16.3449","0.0011","90","","90","","90","","834.79","0.16","","","200","","","","","","","","","3","P c a 21","P 2c -2ac","29","tetrabromothiophene","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","1.25011","","","","","","","","","","","2.43","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102929","12.6482","0.0009","4.0362","0.0003","16.3411","0.0011","90","","90","","90","","834.22","0.17","","","","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","1.25011","","","","","","","","","","","2.51","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102930","14.86453","0.00004","4.078983","0.000016","13.90429","0.00007","90","","96.3502","0.0004","90","","837.875","0.006","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C4 Br4 Se -","- C4 Br4 Se -","- C16 Br16 Se4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","1.25007","","","","","","","","","","","1.63","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102931","12.419","0.005","4.0397","0.0017","8.824","0.004","90","","109.181","0.003","90","","418.1","0.3","","","","","","","","","","","","3","P 1 n 1","P -2yac","7","","","","- C4 Br4 S -","- C4 Br4 S -","- C8 Br8 S2 -","2","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102932","12.643","0.01","4.034","0.003","16.35","0.012","90","","90","","90","","833.8","1.9","","","","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102933","12.5599","0.0012","3.9973","0.0004","16.3267","0.0015","90","","90","","90","","819.69","0.14","","","","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C4 Br4 S -","- C4 Br4 S -","- C16 Br16 S4 -","4","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102934","12.376","0.01","4.004","0.003","8.816","0.007","90","","109.452","0.003","90","","411.9","0.6","","","","","","","","","","","","3","P 1 n 1","P -2yac","7","","","","- C4 Br4 S -","- C4 Br4 S -","- C8 Br8 S2 -","2","1","AV5088","Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René","Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing","Acta Crystallographica Section B","2007","63","5","783","790","10.1107/S010876810703652X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102935","9.6066","0.0008","9.6066","0.0008","9.6066","0.0008","90","","90","","90","","886.56","0.13","300","","300","","100","","","","","","","2","I -4 3 m","I -4 2 3","217","Ag-Li gamma phase","silver-lithium gamma phase","","- Ag18.56 Li33.44 -","- Ag18.5596 Li33.4404 -","- Ag18.5596 Li33.4404 -","1","0.0208333","AV5091","Tatsuo, Noritake; Masakazu, Aoki; Shin-ich, Towata; Tsunehiro, Takeuchi; Uichiro, Mizutani","Structure determination of structurally complex Ag~36~Li~64~ gamma-brass","Acta Crystallographica Section B","2007","63","5","726","734","10.1107/S0108768107039092","","","0.50226","synchrotron","","","","","","","","","","1.666","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102936","5.7568","0.0007","11.5136","0.0013","16.2827","0.0018","90","","90","","90","","1079.2","0.2","298","2","298","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","rubidium iron dioxide","","- Fe O2 Rb -","- Fe O2 Rb -","- Fe16 O32 Rb16 -","16","2","BP5004","Nuss, Jürgen; Ali, Naveed Zafar; Jansen, Martin","Structure of RbFeO~2~, refined from a reticular pseudomerohedrally twinned crystal with six domains","Acta Crystallographica Section B","2007","63","5","719","725","10.1107/S0108768107037147","","","0.71073","MoKα","","0.1156","0.0529","","","0.1074","0.1256","","","","","","1.165","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102937","8.428","0.0019","8.986","0.002","26.233","0.006","90","","90","","90","","1986.7","0.8","223","2","223","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(butylammonium)tetraiodoplumbate(II)","","- C8 H24 I4 N2 Pb -","- C8 H24 I4 N2 Pb -","- C32 H96 I16 N8 Pb4 -","4","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.1121","0.1014","","","0.2653","0.27","","","","","","1.376","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102938","8.8764","0.0001","8.6925","0.0001","27.6014","0.0005","90","","90","","90","","2129.67","0.05","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(butylammonium)tetraiodoplumbate(II)","","- C8 H24 I4 N2 Pb -","- C8 H24 I4 N2 Pb -","- C32 H96 I16 N8 Pb4 -","4","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.0534","0.0372","","","0.073","0.0762","","","","","","1.089","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102939","8.4716","0.0018","9.007","0.002","14.784","0.003","90","","100.881","0.004","90","","1107.8","0.4","173","2","173","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","bis(pentylammonium)tetraiodoplumbate(II)","","- C10 H28 I4 N2 Pb -","- C10 H28 I4 N2 Pb -","- C20 H56 I8 N4 Pb2 -","2","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.044","0.0376","","","0.1025","0.1051","","","","","","1.15","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102940","8.6716","0.0007","8.9297","0.0006","14.8805","0.0013","90","","100.212","0.002","90","","1134.01","0.16","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","bis(pentylammonium)tetraiodoplumbate(II)","","- C10 H28 I4 N2 Pb -","- C10 H28 I4 N2 Pb -","- C20 H56 I8 N4 Pb2 -","2","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.0562","0.0441","","","0.1111","0.1212","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102941","9.0078","0.001","8.731","0.001","29.956","0.004","90","","90","","90","","2356","0.5","333","2","333","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(pentylammonium)tetraiodoplumbate(II)","","- C10 H28 I4 N2 Pb -","- C10 H28 I4 N2 Pb -","- C40 H112 I16 N8 Pb4 -","4","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.1546","0.124","","","0.2711","0.2835","","","","","","1.318","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102942","8.643","0.004","8.845","0.004","16.052","0.007","90","","91.985","0.008","90","","1226.4","1","173","2","173","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","bis(hexylammonium)tetraiodoplumbate(II)","","- C12 H32 I4 N2 Pb -","- C12 H32 I4 N2 Pb -","- C24 H64 I8 N4 Pb2 -","2","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.0695","0.0589","","","0.139","0.1432","","","","","","1.206","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102943","8.9413","0.0002","8.6874","0.0002","32.7027","0.001","90","","90","","90","","2540.24","0.11","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(hexylammonium)tetraiodoplumbate(II)","","- C12 H32 I4 N2 Pb -","- C12 H32 I4 N2 Pb -","- C48 H128 I16 N8 Pb4 -","4","0.5","BS5044","Billing, David G.; Lemmerer, Andreas","Synthesis, characterization and phase transitions in the inorganic‒organic layered perovskite-type hybrids [(C~<i>n~</i>H~2<i>n~+1</i>NH~3~)~2~PbI~4~], <i>n</i> = 4, 5 and 6","Acta Crystallographica Section B","2007","63","5","735","747","10.1107/S0108768107031758","","","0.71073","MoKα","","0.0958","0.0814","","","0.1636","0.1682","","","","","","1.335","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102944","6.892","0.001","11.952","0.001","5.744","0.001","90","","90","","90","","473.15","0.11","","","293","","","","","","","","","2","(000 ???","","","","","","- Fe0.91 S -","","","16","","CK5026","Izaola, Zunbeltz; González, Santiago; Elcoro, Luis; Perez-Mato, J. M.; Madariaga, Gotzon; García, Alberto","Revision of pyrrhotite structures within a common superspace model","Acta Crystallographica Section B","2007","63","5","693","702","10.1107/S0108768107037275","","","0.71069","MoKα","","0.1419","0.1152","","","0.0899","0.096","","","","","","4.81","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102945","5.7779174","0.0000009","5.7779174","0.0000009","14.2692051","0.00000015","90","","90","","120","","412.547","0.009","300","","298","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","Lead Zirconium Titanium Oxide","Lead Zirconium Titanium Oxide","","- O3 Pb Ti0.35 Zr0.65 -","- O3 Pb Ti0.65 Zr0.35 -","- O18 Pb6 Ti3.9 Zr2.1 -","6","0.333333","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder difraction structural characterization of Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O3 ceramic.","Acta Crystallographica, Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102946","4.09836","0.00003","4.09836","0.00003","4.09836","0.00003","90","","90","","90","","68.8383","0.0009","650","","298","","","","","","","","","4","P m -3 m","-P 4 2 3","221","Lead Zirconium Titanium Oxide","Lead Zirconium Titanium Oxide","","- O3 Pb Ti0.35 Zr0.65 -","- O3 Pb Ti0.35 Zr0.65 -","- O3 Pb Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102947","5.78826","0.00005","5.78826","0.00007","14.27227","0.00016","90","","90","","120","","414.114","0.008","300","","298","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65 -","- Ba0.6 O18 Pb5.4 Ti2.1 Zr3.9 -","- Ba0.6 O18 Pb5.4 Ti2.1 Zr3.9 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102948","4.10755","0.00003","4.10755","0.00003","4.10755","0.00003","90","","90","","90","","69.3024","0.0009","750","","298","","","","","","","","","5","P m -3 m","-P 4 2 3","221","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65 -","- Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65 -","- Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102949","5.79776","0.00005","5.79776","0.00005","14.26758","0.00015","90","","90","","120","","415.338","0.007","300","","298","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65 -","- Ba1.2 O18 Pb4.8 Ti2.1 Zr3.9 -","- Ba1.2 O18 Pb4.8 Ti2.1 Zr3.9 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102950","4.11161","0.000017","4.11161","0.000017","4.11161","0.000017","90","","90","","90","","69.5082","0.0005","630","","298","","","","","","","","","5","P m -3 m","-P 4 2 3","221","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65 -","- Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65 -","- Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102951","4.11241","0.00006","4.11241","0.00006","4.11241","0.00006","90","","90","","90","","69.5487","0.0018","300","","298","","","","","","","","","5","P m -3 m","-P 4 2 3","221","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.3 O3 Pb0.7 Ti0.35 Zr0.65 -","- Ba0.3 O3 Pb0.7 Ti0.35 Zr0.65 -","- Ba0.3 O3 Pb0.7 Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102952","4.11604","0.00002","4.11604","0.00002","4.11604","0.00002","90","","90","","90","","69.7331","0.0006","300","","298","","","","","","","","","5","P m -3 m","-P 4 2 3","221","Lead Barium Zirconium Titanium Oxide","Lead Barium Zirconium Titanium Oxide","","- Ba0.4 O3 Pb0.6 Ti0.35 Zr0.65 -","- Ba0.4 O3 Pb0.6 Ti0.35 Zr0.65 -","- Ba0.4 O3 Pb0.6 Ti0.35 Zr0.65 -","","","KD5005","Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.","X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic","Acta Crystallographica Section B","2007","63","5","713","718","10.1107/S0108768107022197","","","","X-ray","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102953","4.14586","0.00008","4.14586","0.00008","4.14586","0.00008","90","","90","","90","","71.26","0.002","430","0.5","430","","","","","","","","","2","P m -3 m","-P 4 2 3","221","cerium hexaboride","cerium hexaboride","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OG5021","Ryoko, Makita; k̄iyoaki, Tanaka; Ōnuki, Yoshichika; H̄iroshi, Tatewaki","Inversion of 4<i>f</i>-states in CeB~6~ thermally excited at 430K","Acta Crystallographica Section B","2007","63","5","683","692","10.1107/S0108768107035021","","","0.71073","MoKα","","","0.0116","","","0.0116","0.015","","","","","","1.1356","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102954","6.825","0.0014","9.042","0.0018","21.728","0.004","90","","90","","90","","1340.9","0.5","100","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanyl-L-prolyl-L-alanine hydrate","","","- C11 H21 N3 O5 -","- C11 H21 N3 O5 -","- C44 H84 N12 O20 -","4","1","SN5053","Kalinowski, Roman; Dittrich, Birger; Hübschle, Christian; Luger, Peter; Paulmann, Carsten","Experimental charge density of <small>L</small>-alanyl-<small>L</small>-prolyl-<small>L</small>-alanine hydrate: classical multipole and invariom approach, analysis of intra- and intermolecular topological properties","Acta Crystallographica Section B","2007","63","5","753","767","10.1107/S0108768107030388","","","0.56","Synchrotron","","0.0295","0.0208","","","","0.0134","","","","","","1.5428","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102955","11.9794","","11.9794","","11.9794","","90","","90","","90","","1719.12","","298","","293","","","","","","","","Synthetic","3","I -4 3 d","I -4bd 2c 3","220","","","mayenite","- Al14 Ca12 O33 -","- Al14 Ca12 O33.506 -","- Al28 Ca24 O67.012 -","2","0.0416667","WS5057","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study","Acta Crystallographica Section B","2007","63","5","675","682","10.1107/S0108768107030005","","neutron","1.548","neutron","","0.0152","0.0149","","","0.012","0.012","","","","","","1.68","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102956","12.0308","","12.0308","","12.0308","","90","","90","","90","","1741.34","","973","","973","","","","","","","","Synthetic","3","I -4 3 d","I -4bd 2c 3","220","","","mayenite","- Al14 Ca12 O33 -","- Al14 Ca12 O33.086 -","- Al28 Ca24 O66.172 -","2","0.0416667","WS5057","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study","Acta Crystallographica Section B","2007","63","5","675","682","10.1107/S0108768107030005","","neutron","1.548","neutron","","0.0238","0.0207","","","0.0148","0.015","","","","","","1.38","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102957","12.0449","","12.0449","","12.0449","","90","","90","","90","","1747.47","","1223","","1173","","","","","","","","","3","I -4 3 d","I -4bd 2c 3","220","","","mayenite","- Al14 Ca12 O33 -","- Al14 Ca12 O32.696 -","- Al28 Ca24 O65.392 -","2","0.0416667","WS5057","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study","Acta Crystallographica Section B","2007","63","5","675","682","10.1107/S0108768107030005","","neutron","1.548","neutron","","0.0297","0.0273","","","0.0172","0.0173","","","","","","1.59","","","","has coordinates","210194","2020-10-21","18:00:00",""
"2102958","12.0585","","12.0585","","12.0585","","90","","90","","90","","1753.4","","1323","","1323","","","","","","","","Synthetic","3","I -4 3 d","I -4bd 2c 3","220","","","mayenite","- Al14 Ca12 O33 -","- Al14 Ca12 O32.9 -","- Al28 Ca24 O65.8 -","2","0.0416667","WS5057","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study","Acta Crystallographica Section B","2007","63","5","675","682","10.1107/S0108768107030005","","neutron","1.548","neutron","","0.0404","0.0309","","","0.021","0.0219","","","","","","1.43","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2102959","4.914","0.002","11.384","0.007","8.418","0.005","90","","93.45","0.06","90","","470.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","dichloroacetic acid","","- C2 H2 Cl2 O2 -","- C2 H2 Cl2 O2 -","- C8 H8 Cl8 O8 -","4","1","AV5090","Roman Gajda; Andrzej Katrusiak","Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid","Acta Crystallographica Section B","2007","63","6","896","902","10.1107/S0108768107037263","","","0.71073","MoKα","","0.1461","0.1167","","","0.1779","0.1905","","","","","","1.368","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102960","4.6404","0.0018","11.134","0.007","8.299","0.005","90","","92.89","0.05","90","","428.2","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","dichloroacetic acid","","- C2 H2 Cl2 O2 -","- C2 H2 Cl2 O2 -","- C8 H8 Cl8 O8 -","4","1","AV5090","Roman Gajda; Andrzej Katrusiak","Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid","Acta Crystallographica Section B","2007","63","6","896","902","10.1107/S0108768107037263","","","0.71073","MoKα","","0.0664","0.0534","","","0.088","0.0914","","","","","","1.301","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102961","4.6589","0.0009","11.174","0.002","8.2013","0.0016","90","","92.88","0.03","90","","426.41","0.14","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","dichloroacetic acid","","- C2 H2 Cl2 O2 -","- C2 H2 Cl2 O2 -","- C8 H8 Cl8 O8 -","4","1","AV5090","Roman Gajda; Andrzej Katrusiak","Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid","Acta Crystallographica Section B","2007","63","6","896","902","10.1107/S0108768107037263","","","0.71073","MoKα","","0.0265","0.0252","","","0.0559","0.0565","","","","","","1.104","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102962","4.563","0.002","10.978","0.008","8.087","0.006","90","","92.6","0.06","90","","404.7","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H2 Cl2 O2 -","- C2 H2 Cl2 O2 -","- C8 H8 Cl8 O8 -","4","1","AV5090","Roman Gajda; Andrzej Katrusiak","Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid","Acta Crystallographica Section B","2007","63","6","896","902","10.1107/S0108768107037263","","","0.71073","MoKα","","0.0303","0.0302","","","0.0731","0.0731","","","","","","1.219","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102963","6.6661","0.001","3.868","0.0005","27.386","0.005","90","","100.58","0.02","90","","694.13","0.19","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Quinacridone","","","- C20 H12 N2 O2 -","- C20 H12 D N2 O2 -","- C40 H24 D2 N4 O4 -","2","0.5","AV5092","Buchsbaum, Christian; Schmidt, Martin U.","Rietveld refinement of a wrong crystal structure","Acta Crystallographica Section B","2007","63","6","926","932","10.1107/S0108768107050823","","","1.5406","","","","","","","","","","","9.94","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102964","11.959","0.002","4.4531","0.0009","14.873","0.003","90","","112.96","0.03","90","","729.3","0.3","170","2","295","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","bromochloromethane","bromochloromethane","","- C H2 Br Cl -","- C H2 Br Cl -","- C8 H16 Br8 Cl8 -","8","1","AV5094","Podsiadło, Marcin; Katrusiak, Andrzej","Isobaric and isochoric freezing of CH~2~BrCl and isostructural relations between CH~2~Cl~2~, CH~2~Br~2~ and CH~2~BrCl","Acta Crystallographica Section B","2007","63","6","903","911","10.1107/S0108768107044618","","","0.71073","MoKα","","0.0917","0.0656","","","0.1564","0.1715","","","","","","1.149","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102965","11.874","0.002","4.4224","0.0009","14.582","0.003","90","","112.04","0.03","90","","709.8","0.3","100","2","295","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","bromochloromethane","bromochloromethane","","- C H2 Br Cl -","- C H2 Br Cl -","- C8 H16 Br8 Cl8 -","8","1","AV5094","Podsiadło, Marcin; Katrusiak, Andrzej","Isobaric and isochoric freezing of CH~2~BrCl and isostructural relations between CH~2~Cl~2~, CH~2~Br~2~ and CH~2~BrCl","Acta Crystallographica Section B","2007","63","6","903","911","10.1107/S0108768107044618","","","0.71073","MoKα","","0.0599","0.0505","","","0.1218","0.128","","","","","","1.123","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102966","4.1126","0.0008","8.0685","0.0016","9.755","0.002","90","","90","","90","","323.7","0.11","295","2","295","2","","","","","","","","4","P b c n","-P 2n 2ab","60","bromochloromethane","bromochloromethane","","- C H2 Br Cl -","- C H2 Br Cl -","- C4 H8 Br4 Cl4 -","4","0.5","AV5094","Podsiadło, Marcin; Katrusiak, Andrzej","Isobaric and isochoric freezing of CH~2~BrCl and isostructural relations between CH~2~Cl~2~, CH~2~Br~2~ and CH~2~BrCl","Acta Crystallographica Section B","2007","63","6","903","911","10.1107/S0108768107044618","","","0.71073","MoKα","","0.0472","0.0295","","","0.0545","0.0579","","","","","","1.051","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102967","3.9929","0.0008","7.9351","0.0016","9.6808","0.0019","90","","90","","90","","306.73","0.11","295","2","295","2","","","","","","","","4","P b c n","-P 2n 2ab","60","bromochloromethane","bromochloromethane","","- C H2 Br Cl -","- C H2 Br Cl -","- C4 H8 Br4 Cl4 -","4","0.5","AV5094","Podsiadło, Marcin; Katrusiak, Andrzej","Isobaric and isochoric freezing of CH~2~BrCl and isostructural relations between CH~2~Cl~2~, CH~2~Br~2~ and CH~2~BrCl","Acta Crystallographica Section B","2007","63","6","903","911","10.1107/S0108768107044618","","","0.71073","MoKα","","0.0342","0.0288","","","0.0622","0.0646","","","","","","1.199","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102968","6.7448","0.0018","11.849","0.003","26.976","0.006","90","","90","","90","","2155.9","0.9","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H31 N O3 -","- C96 H124 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.0967","0.0624","","","0.1719","0.1941","","","","","","1.004","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102969","6.7891","0.0012","11.852","0.002","26.822","0.005","90","","90","","90","","2158.2","0.7","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H30.714 N O3 -","- C96 H122.856 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.122","0.0588","","","0.1466","0.1752","","","","","","0.906","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102970","6.832","0.0007","11.897","0.0015","26.609","0.003","90","","90","","90","","2162.8","0.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H30.435 N O3 -","- C96 H121.74 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.1369","0.0668","","","0.1715","0.2029","","","","","","0.959","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102971","6.8632","0.0008","11.9445","0.0017","26.305","0.004","90","","90","","90","","2156.4","0.5","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H30.274 N O3 -","- C96 H121.096 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.1407","0.0676","","","0.1804","0.212","","","","","","0.958","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102972","6.8834","0.0007","12.0641","0.0015","25.924","0.003","90","","90","","90","","2152.8","0.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H31 N O3 -","- C24 H30 N O3 -","- C96 H120 N4 O12 -","4","1","BK5065","Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.","Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes","Acta Crystallographica Section B","2007","63","6","933","940","10.1107/S0108768107051336","","","0.71073","MoKα","","0.1848","0.0609","","","0.1379","0.1808","","","","","","0.838","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102973","7.1927","0.0002","21.2168","0.0007","28.6771","0.001","90","","90","","90","","4376.3","0.2","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","N-isonicotinoyl benzaldehydehydrazone","","- C13 H11 N3 O -","- C13 H11 N3 O -","- C208 H176 N48 O16 -","16","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0854","0.0468","","","0.1145","0.1333","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102974","7.4815","0.0002","11.1344","0.0002","14.5365","0.0003","90.663","0.002","104.903","0.003","109.268","0.002","1098.45","0.05","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-isonicotinoyl 2-fluorobenzaldehydehydrazone","","- C13 H10 F N3 O -","- C13 H10 F N3 O -","- C52 H40 F4 N12 O4 -","4","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0902","0.0533","","","0.1105","0.1246","","","","","","1.026","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102975","13.191","0.0004","18.8057","0.0006","18.2843","0.0004","90","","90","","90","","4535.7","0.2","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","N-isonicotinoyl 3-fluorobenzaldehydehydrazone","","- C13 H10 F N3 O -","- C13 H10 F N3 O -","- C208 H160 F16 N48 O16 -","16","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0857","0.0632","","","0.1387","0.1509","","","","","","1.104","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102976","6.4189","0.0003","6.852","0.0003","27.3451","0.0012","90","","90","","90","","1202.7","0.09","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-isonicotinoyl 4-fluorobenzaldehydehydrazone monohydrate","","- C13 H12 F N3 O2 -","- C13 H12 F N3 O2 -","- C52 H48 F4 N12 O8 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0438","0.034","","","0.0821","0.0877","","","","","","1.032","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102977","7.9977","0.0002","6.7184","0.0002","22.5514","0.0006","90","","98.609","0.003","90","","1198.07","0.06","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 2-chlorobenzaldehydehydrazone","","- C13 H10 Cl N3 O -","- C13 H10 Cl N3 O -","- C52 H40 Cl4 N12 O4 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0557","0.0368","","","0.0886","0.0976","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102978","7.4524","0.0003","11.2367","0.0004","14.3949","0.0003","90","","102.701","0.002","90","","1175.94","0.07","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-isonicotinoyl 3-chlorobenzaldehydehydrazone","","- C13 H10 Cl N3 O -","- C13 H10 Cl N3 O -","- C52 H40 Cl4 N12 O4 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0568","0.0381","","","0.1161","0.1425","","","","","","1.084","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102979","8.0268","0.0002","6.7134","0.0003","22.5024","0.001","90","","99.297","0.003","90","","1196.66","0.08","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 2-bromobenzaldehydehydrazone","","- C13 H10 Br N3 O -","- C13 H10 Br N3 O -","- C52 H40 Br4 N12 O4 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0596","0.041","","","0.0848","0.0926","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102980","7.4578","0.0002","11.3264","0.0003","14.3558","0.0003","90","","101.119","0.002","90","","1189.87","0.05","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-isonicotinoyl 3-bromobenzaldehydehydrazone","","- C13 H10 Br N3 O -","- C13 H10 Br N3 O -","- C52 H40 Br4 N12 O4 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.041","0.0282","","","0.0672","0.0726","","","","","","1.07","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102981","14.257","0.0003","14.6299","0.0004","14.1669","0.0004","90","","119.152","0.002","90","","2580.61","0.13","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 4-bromobenzaldehydehydrazone","","- C13 H12 Br N3 O2 -","- C13 H12 Br N3 O2 -","- C104 H96 Br8 N24 O16 -","8","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0672","0.0575","","","0.152","0.1565","","","","","","1.233","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102982","9.8899","0.0003","15.8189","0.0004","17.038","0.0005","90","","97.236","0.002","90","","2644.32","0.13","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 2-methoxybenzaldehydehydrazone","","- C14 H13 N3 O2 -","- C14 H13 N3 O2 -","- C112 H104 N24 O16 -","8","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0913","0.0523","","","0.095","0.1062","","","","","","1.018","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102983","8.2938","0.0004","11.0771","0.0006","13.846","0.005","90","","103.478","0.003","90","","1237","0.5","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-isonicotinoyl 3-methoxybenzaldehydehydrazone","","- C14 H13 N3 O2 -","- C14 H13 N3 O2 -","- C56 H52 N12 O8 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.1002","0.0474","","","0.114","0.1617","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102984","7.2702","0.0002","12.3085","0.0005","14.7299","0.0006","90","","97.37","0.003","90","","1307.22","0.08","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 4-methoxybenzaldehydehydrazone","","- C14 H15 N3 O3 -","- C14 H15 N3 O3 -","- C56 H60 N12 O12 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0681","0.0572","","","0.1357","0.1418","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102985","8.3787","0.0003","18.245","0.0007","17.8701","0.0007","90","","90.975","0.002","90","","2731.4","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 2-ethoxybenzaldehydehydrazone","","- C15 H15 N3 O2 -","- C15 H15 N3 O2 -","- C120 H120 N24 O16 -","8","2","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.1429","0.0559","","","0.1093","0.137","","","","","","1.002","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102986","24.206","0.0017","5.5637","0.0004","9.9571","0.0004","90","","94.965","0.004","90","","1335.94","0.14","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-isonicotinoyl 3-ethoxybenzaldehydehydrazone","","- C15 H15 N3 O2 -","- C15 H15 N3 O2 -","- C60 H60 N12 O8 -","4","1","BM5048","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers","Acta Crystallographica Section B","2007","63","6","879","895","10.1107/S0108768107036270","","","0.71073","MoKα","","0.0995","0.0686","","","0.1926","0.2209","","","","","","1.087","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102987","5.2988","0.0009","10.527","0.002","5.3183","0.0009","90","","90","","90","","296.66","0.09","315","1","315","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0333","0.0313","","","0.0794","0.0802","","","","","","1.213","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102988","5.2979","0.0008","10.529","0.002","5.3139","0.0009","90","","90","","90","","296.42","0.09","298","1","298","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0329","0.0311","","","0.0769","0.0777","","","","","","1.381","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102989","5.2968","0.0008","10.53","0.002","5.3089","0.0009","90","","90","","90","","296.11","0.09","275","1","275","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0337","0.0327","","","0.082","0.0824","","","","","","1.215","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102990","5.2956","0.0008","10.532","0.002","5.3055","0.0009","90","","90","","90","","295.91","0.09","262","1","262","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0339","0.0322","","","0.0772","0.0779","","","","","","1.239","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102991","5.2959","0.0008","10.534","0.002","5.3014","0.0009","90","","90","","90","","295.75","0.09","250","1","250","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0335","0.0314","","","0.0768","0.0776","","","","","","1.243","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102992","5.2954","0.0008","10.534","0.002","5.2952","0.0009","90","","90","","90","","295.38","0.09","225","1","225","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0342","0.0328","","","0.0767","0.077","","","","","","1.387","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102993","5.2934","0.0008","10.537","0.002","5.2889","0.0009","90","","90","","90","","295","0.09","200","1","200","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0348","0.0329","","","0.0795","0.0803","","","","","","1.227","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102994","5.2923","0.0008","10.539","0.002","5.2864","0.0009","90","","90","","90","","294.85","0.09","187","1","187","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0353","0.033","","","0.0779","0.0786","","","","","","1.342","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102995","5.2914","0.0008","10.539","0.002","5.2828","0.0009","90","","90","","90","","294.6","0.09","175","1","175","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0355","0.0335","","","0.0811","0.0817","","","","","","1.22","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102996","5.2909","0.0008","10.544","0.002","5.2763","0.0009","90","","90","","90","","294.35","0.09","150","1","150","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0362","0.0339","","","0.0789","0.0799","","","","","","1.325","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102997","5.2894","0.0008","10.547","0.002","5.2697","0.0009","90","","90","","90","","293.98","0.09","125","1","125","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0366","0.035","","","0.0814","0.0823","","","","","","1.336","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102998","5.2918","0.0012","10.55","0.003","5.2717","0.0014","90","","90","","90","","294.31","0.13","100","1","100","1","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","","","- O7 Sr V3 -","- O7 Sr V3 -","- O14 Sr2 V6 -","2","0.25","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0337","0.032","","","0.0784","0.0793","","","","","","1.242","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102999","10.446","0.003","10.365","0.002","5.2889","0.0015","90","","90","","90","","572.6","0.3","297","1","297","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0228","0.0202","","","0.0531","0.0536","","","","","","1.277","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103000","10.444","0.003","10.368","0.002","5.2927","0.0015","90","","90","","90","","573.1","0.3","287","1","287","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.023","0.0196","","","0.0516","0.0524","","","","","","0.933","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103001","10.437","0.003","10.367","0.002","5.2947","0.0015","90","","90","","90","","572.9","0.3","275","1","275","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0242","0.0205","","","0.0593","0.0605","","","","","","0.976","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103002","10.442","0.003","10.367","0.002","5.2914","0.0015","90","","90","","90","","572.8","0.3","262","1","262","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0225","0.0191","","","0.0534","0.0548","","","","","","0.938","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103003","10.436","0.003","10.367","0.002","5.2921","0.0015","90","","90","","90","","572.6","0.3","250","1","250","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0222","0.0192","","","0.0541","0.0552","","","","","","0.941","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103004","10.436","0.003","10.368","0.002","5.2911","0.0015","90","","90","","90","","572.5","0.3","237","1","237","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0215","0.0187","","","0.0531","0.0538","","","","","","0.901","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103005","10.431","0.003","10.366","0.002","5.2918","0.0015","90","","90","","90","","572.2","0.3","225","1","225","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0237","0.0201","","","0.0564","0.0578","","","","","","0.931","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103006","10.442","0.003","10.367","0.002","5.286","0.0016","90","","90","","90","","572.2","0.3","219","1","219","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0232","0.0198","","","0.0612","0.0634","","","","","","0.794","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103007","10.423","0.003","10.366","0.003","5.2958","0.0019","90","","90","","90","","572.2","0.3","212","1","212","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0231","0.0195","","","0.0493","0.0502","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103008","10.427","0.003","10.37","0.002","5.2904","0.0015","90","","90","","90","","572","0.3","206","1","206","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0217","0.0192","","","0.0619","0.0634","","","","","","0.804","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103009","10.426","0.003","10.367","0.002","5.2909","0.0015","90","","90","","90","","571.9","0.3","200","1","200","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.022","0.0193","","","0.0559","0.0567","","","","","","0.934","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103010","10.423","0.003","10.367","0.002","5.2902","0.0015","90","","90","","90","","571.6","0.3","187","1","187","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0221","0.019","","","0.0546","0.0557","","","","","","0.937","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103011","10.421","0.003","10.369","0.002","5.2905","0.0015","90","","90","","90","","571.7","0.3","175","1","175","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0221","0.0186","","","0.054","0.0552","","","","","","0.968","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103012","10.418","0.003","10.368","0.002","5.2892","0.0015","90","","90","","90","","571.3","0.3","162","1","162","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0218","0.0185","","","0.052","0.0529","","","","","","0.956","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103013","10.416","0.003","10.37","0.002","5.2893","0.0015","90","","90","","90","","571.3","0.3","150","1","150","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0219","0.0187","","","0.0532","0.0545","","","","","","0.929","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103014","10.413","0.003","10.37","0.002","5.2886","0.0015","90","","90","","90","","571.1","0.3","137","1","137","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.0215","0.0183","","","0.0551","0.056","","","","","","0.954","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103015","10.409","0.003","10.37","0.002","5.2875","0.0015","90","","90","","90","","570.7","0.3","125","1","125","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.71073","MoKα","","0.022","0.019","","","0.0529","0.0543","","","","","","0.97","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103016","10.409","0.003","10.372","0.002","5.2884","0.0015","90","","90","","90","","570.9","0.3","112","1","112","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.7093","MoKα","","0.0218","0.0189","","","0.0545","0.0557","","","","","","0.973","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103017","10.409","0.003","10.374","0.002","5.2876","0.0015","90","","90","","90","","571","0.3","100","1","100","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","BM5051","Prinz, Sebastian; Sparta, Karine M.; Roth, Georg","Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure","Acta Crystallographica Section B","2007","63","6","836","842","10.1107/S0108768107050550","","","0.7093","","","0.0212","0.0185","","","0.0535","0.0545","","","","","","0.945","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103018","10.2203","0.0003","10.2203","0.0003","9.1508","0.0003","90","","90","","90","","955.84","0.05","296","2","296","2","","","","","","","","3","P 4/n :2","-P 4a","85","","","","- O5 Pr9 Sb5 -","- O5 Pr9 Sb5 -","- O10 Pr18 Sb10 -","2","0.25","BP5006","Nuss, Jürgen; Jansen, Martin","Reticular merohedral twinning within the La~9~Sb~5~O~5~ structure family: structure of Pr~9~Sb~5~O~5~, Sm~9~Sb~5~O~5~ and Dy~9~Sb~5~O~5~","Acta Crystallographica Section B","2007","63","6","843","849","10.1107/S0108768107051282","","","0.71073","MoKα","","0.0256","0.0234","","","0.0543","0.0552","","","","","","1.215","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103019","10.0341","0.0004","10.0341","0.0004","8.9839","0.0003","90","","90","","90","","904.53","0.06","296","2","296","2","","","","","","","","3","P 4/n :2","-P 4a","85","","","","- O5 Sb5 Sm9 -","- O5 Sb5 Sm9 -","- O10 Sb10 Sm18 -","2","0.25","BP5006","Nuss, Jürgen; Jansen, Martin","Reticular merohedral twinning within the La~9~Sb~5~O~5~ structure family: structure of Pr~9~Sb~5~O~5~, Sm~9~Sb~5~O~5~ and Dy~9~Sb~5~O~5~","Acta Crystallographica Section B","2007","63","6","843","849","10.1107/S0108768107051282","","","0.71073","MoKα","","0.0436","0.0289","","","0.0531","0.0573","","","","","","1.077","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103020","9.8389","0.0003","9.8389","0.0003","8.7986","0.0003","90","","90","","90","","851.74","0.05","296","2","296","2","","","","","","","","3","P 4/n :2","-P 4a","85","","","","- Dy9 O5 Sb5 -","- Dy9 O5 Sb5 -","- Dy18 O10 Sb10 -","2","0.25","BP5006","Nuss, Jürgen; Jansen, Martin","Reticular merohedral twinning within the La~9~Sb~5~O~5~ structure family: structure of Pr~9~Sb~5~O~5~, Sm~9~Sb~5~O~5~ and Dy~9~Sb~5~O~5~","Acta Crystallographica Section B","2007","63","6","843","849","10.1107/S0108768107051282","","","0.71073","MoKα","","0.0367","0.027","","","0.0547","0.0579","","","","","","1.081","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103021","6.9115","0.0006","10.8895","0.0014","13.8927","0.0014","109.908","0.01","101.551","0.008","93.905","0.009","952.61","0.19","100","1","100","1","","","","","","","","3","P -1","-P 1","2","","bis(η^5^-Pentamethyl-cyclopentadienyl)-di-zinc(i)","","- C20 H30 Zn2 -","- C20 H30 Zn2 -","- C40 H60 Zn4 -","2","1","BS5050","Juan F. Van der Maelen Uria; Enrique Gutierrez Puebla; Angeles Monge; Santiago Garcia-Granda; Irene Resa; Ernesto Carmona; Maria Teresa Fernandez-Diaz; Garry J. McIntyre; Philip Pattison; Hans-Peter Weber","Experimental and theoretical characterization of the Zn—Zn bond in [Zn~2~(η^5^-C~5~Me~5~)~2~]","Acta Crystallographica Section B","2007","63","6","862","868","10.1107/S0108768107045880","","","0.71","synchrotron","","0.043","0.036","","","","0.04","","","","","","1.095","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103022","6.9329","0.0003","10.8831","0.0005","13.8384","0.0007","109.777","0.001","101.603","0.001","94.201","0.001","951.09","0.08","170","2","170","2","","","","","","","","3","P -1","-P 1","2","","bis(η^5^-Pentamethyl-cyclopentadienyl)-di-zinc(i)","","- C20 H30 Zn2 -","- C20 H30 Zn2 -","- C40 H60 Zn4 -","2","1","BS5050","Juan F. Van der Maelen Uria; Enrique Gutierrez Puebla; Angeles Monge; Santiago Garcia-Granda; Irene Resa; Ernesto Carmona; Maria Teresa Fernandez-Diaz; Garry J. McIntyre; Philip Pattison; Hans-Peter Weber","Experimental and theoretical characterization of the Zn—Zn bond in [Zn~2~(η^5^-C~5~Me~5~)~2~]","Acta Crystallographica Section B","2007","63","6","862","868","10.1107/S0108768107045880","","","","white-beam","","0.1779","0.1047","","","0.2289","0.2643","","","","","","1.078","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103023","9.276","0.001","10.913","0.001","21.256","0.002","100.58","0.01","102.52","0.01","90.51","0.01","2062.2","0.4","90","0.2","90","0.2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0918","0.0487","","","0.1045","0.1215","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103024","9.273","0.001","10.919","0.001","21.262","0.002","100.66","0.01","102.56","0.01","90.23","0.01","2062.8","0.4","90","0.2","90","0.2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.1046","0.0486","","","0.0976","0.1164","","","","","","1.004","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103025","9.271","0.001","10.923","0.001","21.306","0.002","100.77","0.01","102.53","0.01","90.02","0.01","2067.2","0.4","90","0.2","90","0.2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","1.54178","CuKα","","0.0479","0.0388","","","0.0928","0.098","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103026","41.501","0.004","9.276","0.001","10.913","0.001","90","","100.96","0.01","90","","4124.5","0.7","90","0.2","90","0.2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.1016","0.0743","","","0.1122","0.1209","","","","","","1.276","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103027","41.506","0.004","9.273","0.001","10.919","0.001","90","","100.98","0.01","90","","4125.6","0.7","90","0.2","90","0.2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0891","0.0527","","","0.0951","0.1066","","","","","","1.111","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103028","41.597","0.004","9.271","0.001","10.923","0.001","90","","101.04","0.01","90","","4134.5","0.7","90","0.2","90","0.2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","1.54178","CuKα","","0.0547","0.0491","","","0.1129","0.1157","","","","","","1.178","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103029","9.348","0.002","11","0.002","21.55","0.003","100.18","0.01","102.44","0.01","90.5","0.01","2127.3","0.7","294","2","294","2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0959","0.0465","","","0.0989","0.1169","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103030","9.348","0.002","10.997","0.002","21.556","0.003","100.21","0.01","102.49","0.01","90.24","0.01","2127.2","0.7","294","2","294","2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0812","0.0444","","","0.1037","0.1175","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103031","9.347","0.002","11","0.002","21.563","0.003","100.25","0.01","102.51","0.01","90.1","0.01","2128","0.7","294","2","294","2","","","","","","","","4","P -1","-P 1","2","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C96 H108 O12 P4 -","4","2","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.1072","0.0488","","","0.0995","0.1186","","","","","","1.014","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103032","42.088","0.006","9.348","0.002","11","0.002","90","","100.54","0.01","90","","4254.8","1.3","294","2","294","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.1042","0.0728","","","0.1015","0.1108","","","","","","1.213","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103033","42.092","0.006","9.348","0.002","10.997","0.002","90","","100.51","0.01","90","","4254.5","1.3","294","2","294","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0796","0.056","","","0.1123","0.1208","","","","","","1.177","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103034","42.102","0.006","9.347","0.002","11","0.002","90","","100.52","0.01","90","","4256","1.3","294","2","294","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide","","- C24 H27 O3 P -","- C24 H27 O3 P -","- C192 H216 O24 P8 -","8","1","DE5032","Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt","An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide","Acta Crystallographica Section B","2007","63","6","912","925","10.1107/S0108768107054699","","","0.71073","MoKα","","0.0864","0.0512","","","0.115","0.1263","","","","","","1.098","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103035","9.6412","0.0005","3.1506","0.0002","8.3035","0.0005","90","","113.986","0.006","90","","230.44","0.03","295","","295","","","","","","","","","4","P 1 2/m 1","-P 2y","10","Magnesium oxychloride","Trimagnesium pentahydroxide triaqua chloride monohydrate","","- Cl H13 Mg3 O9 -","- Cl H13 Mg3 O9 -","- Cl H13 Mg3 O9 -","1","0.25","KD5015","Sugimoto, Kunihisa; E. Dinnebier, Robert; Schlecht, Thomas","Structure determination of Mg~3~(OH)~5~Cl·4H~2~O (F5 phase) from laboratory powder diffraction data and its impact on the analysis of problematic magnesia floors","Acta Crystallographica Section B","2007","63","6","805","811","10.1107/S0108768107046654","","","1.54059","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103036","10.4969","0.0001","10.4969","0.0001","10.4969","0.0001","90","","90","","90","","1156.6","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.805 Eu0.805 O12 P3 Zr1.195 -","- Cs1.8061 Eu0.806 O12 P3 Zr1.1939 -","- Cs7.2244 Eu3.224 O48 P12 Zr4.7756 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0194","0.0169","","","0.0286","0.029","","","","","","1.167","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103037","10.4752","0.0005","10.4752","0.0005","10.4752","0.0005","90","","90","","90","","1149.44","0.1","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.793 Gd0.793 O12 P3 Zr1.207 -","- Cs1.793 Gd0.7919 O12 P3 Zr1.207 -","- Cs7.172 Gd3.1676 O48 P12 Zr4.828 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0121","0.012","","","0.0292","0.0293","","","","","","1.371","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103038","10.492","0.0012","10.492","0.0012","10.492","0.0012","90","","90","","90","","1155","0.2","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.87 O12 P3 Tb0.87 Zr1.13 -","- Cs1.871 O12 P3 Tb0.8708 Zr1.1292 -","- Cs7.484 O48 P12 Tb3.4832 Zr4.5168 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0181","0.0172","","","0.0472","0.0476","","","","","","1.254","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103039","10.429","0.0001","10.429","0.0001","10.429","0.0001","90","","90","","90","","1134.3","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.67 Dy0.67 O12 P3 Zr1.33 -","- Cs1.667 Dy0.667 O12 P3 Zr1.3329 -","- Cs6.668 Dy2.668 O48 P12 Zr5.3316 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0331","0.0305","","","0.0686","0.0698","","","","","","1.157","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103040","10.4372","0.0001","10.4372","0.0001","10.4372","0.0001","90","","90","","90","","1136.98","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.745 Ho0.745 O12 P3 Zr1.255 -","- Cs1.746 Ho0.7457 O12 P3 Zr1.2542 -","- Cs6.984 Ho2.9828 O48 P12 Zr5.0168 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0297","0.0244","","","0.0416","0.0429","","","","","","1.213","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103041","10.4142","0.0002","10.4142","0.0002","10.4142","0.0002","90","","90","","90","","1129.48","0.04","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.775 Er0.775 O12 P3 Zr1.225 -","- Cs1.775 Er0.7741 O12 P3 Zr1.2258 -","- Cs7.1 Er3.0964 O48 P12 Zr4.9032 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0291","0.0259","","","0.0402","0.0418","","","","","","1.294","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103042","10.3982","0.0001","10.3982","0.0001","10.3982","0.0001","90","","90","","90","","1124.28","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.7 O12 P3 Tm0.7 Zr1.3 -","- Cs1.704 O12 P3 Tm0.7031 Zr1.2969 -","- Cs6.816 O48 P12 Tm2.8124 Zr5.1876 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0282","0.025","","","0.0384","0.0396","","","","","","1.197","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103043","10.3616","0.0001","10.3616","0.0001","10.3616","0.0001","90","","90","","90","","1112.45","0.019","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.515 O12 P3 Yb0.515 Zr1.485 -","- Cs1.5155 O12 P3 Yb0.5146 Zr1.4852 -","- Cs6.062 O48 P12 Yb2.0584 Zr5.9408 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.0281","0.0202","","","0.0331","0.0346","","","","","","0.963","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103044","10.38651","0.00017","10.38651","0.00017","10.38651","0.00017","90","","90","","90","","1120.49","0.03","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cs1.625 Lu0.625 O12 P3 Zr1.375 -","- Cs1.6265 Lu0.6257 O12 P3 Zr1.3742 -","- Cs6.506 Lu2.5028 O48 P12 Zr5.4968 -","4","0.333333","SX5073","Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Domasevitch, Konstantin V.","Equilibrium langbeinite-related phosphates Cs~1+<i>x~</i>Ln~<i>x~</i>Zr~2{-~<i>x</i>}(PO~4~)~3~ (Ln = Sm‒Lu) in the melted systems Cs~2~O‒P~2~O~5~‒LnF~3~‒ZrF~4~","Acta Crystallographica Section B","2007","63","6","819","827","10.1107/S0108768107049385","","","0.71073","MoKα","","0.018","0.0161","","","0.0327","0.033","","","","","","1.088","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103045","16.30365","","16.30365","","8.27597","","90","","90","","120","","1905.11","","1.6","","1.6","","","","","","","","","4","P 63/m","-P 6c","176","calcium aluminate deca hydrate","","","- Al2 Ca D16.84 O12.42 -","- Al2 Ca D16.844 O12.422 -","- Al12 Ca6 D101.064 O74.532 -","6","0.5","WS5055","Christensen, Axel Nørlund; Lebech, Bente; Sheptyakov, Denis; Hanson, Jonathan C.","Structure of calcium aluminate decahydrate (CaAl~2~O~4~·10D~2~O) from neutron and X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2007","63","6","850","861","10.1107/S0108768107035136","","neutron","1.8854","neutron","","","","","","","","","","4.3474","","","","","","","has coordinates","209472","2020-10-21","18:00:00",""
"2103046","23.628","0.003","7.5461","0.0009","5.8066","0.0007","90","","97.919","0.005","90","","1025.4","0.2","150","2","150","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C12 H9 Br O -","- C12 H9 Br O -","- C48 H36 Br4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.026","0.0241","","","0.0618","0.0631","","","","","","1.08","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103047","14.9203","0.0016","11.6841","0.0013","5.8727","0.0007","90","","90","","90","","1023.8","0.2","150","2","150","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C48 H32 Br4 F4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0316","0.0287","","","0.0748","0.0765","","","","","","1.122","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103048","5.8708","0.0007","9.0974","0.001","19.396","0.002","90","","90","","90","","1035.9","0.2","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C48 H32 Br4 F4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0172","0.016","","","0.0378","0.0382","","","","","","1.033","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103049","23.752","0.003","4.3622","0.0005","21.357","0.003","90","","110.762","0.005","90","","2069.1","0.5","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C96 H64 Br8 F8 O8 -","8","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0355","0.0278","","","0.0664","0.0702","","","","","","1.053","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103050","5.9477","0.0007","9.0635","0.001","19.481","0.002","90","","94.03","0.005","90","","1047.6","0.2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C48 H32 Br4 F4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0407","0.0293","","","0.0748","0.0815","","","","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103051","6.0033","0.0007","23.186","0.003","7.4329","0.0008","90","","91.48","0.005","90","","1034.3","0.2","150","2","150","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C12 H8 Br F O -","- C12 H8 Br F O -","- C48 H32 Br4 F4 O4 -","4","1","BK5067","Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.","Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)","Acta Crystallographica Section B","2008","64","1","108","119","10.1107/S0108768107067079","","","0.71073","MoKα","","0.0295","0.0266","","","0.063","0.0651","","","","","","1.025","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103052","5.9716","0.0003","7.527","0.0004","11.0318","0.0006","83.295","0.003","85.377","0.004","69.009","0.003","459.38","0.04","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","N-phenylpyrazinecarboxamide","","- C11 H9 N3 O -","- C11 H9 N3 O -","- C22 H18 N6 O2 -","2","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0556","0.0467","","","0.1119","0.1185","","","","","","1.053","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103053","15.5361","0.0009","7.036","0.0003","18.9863","0.0009","90","","91.307","0.002","90","","2074.89","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2-methylphenyl)pyrazinecarboxamide","","- C12 H11 N3 O -","- C12 H11 N3 O -","- C96 H88 N24 O8 -","8","2","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.2105","0.1101","","","0.1329","0.1598","","","","","","1.085","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103054","10.2736","0.0004","10.8639","0.0004","18.504","0.0005","90","","90.197","0.0019","90","","2065.24","0.12","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(3-methylphenyl)pyrazinecarboxamide","","- C12 H11 N3 O -","- C12 H11 N3 O -","- C96 H88 N24 O8 -","8","2","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0712","0.049","","","0.1199","0.1316","","","","","","1.055","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103055","14.0039","0.0003","5.6916","0.0002","13.3466","0.0003","90","","101.638","0.0012","90","","1041.92","0.05","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(4-methylphenyl)pyrazinecarboxamide","","- C12 H11 N3 O -","- C12 H11 N3 O -","- C48 H44 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0478","0.0407","","","0.115","0.1216","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103056","7.6748","0.0003","7.8967","0.0003","9.8421","0.0005","96.682","0.002","103.357","0.003","101.659","0.002","559.99","0.04","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(2-trifluoromethylphenyl)pyrazinecarboxamide","","- C12 H8 F3 N3 O -","- C12 H8 F3 N3 O -","- C24 H16 F6 N6 O2 -","2","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0686","0.047","","","0.1158","0.1286","","","","","","1.072","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103057","5.8885","0.0006","7.5257","0.0009","13.2762","0.0016","78.349","0.007","86.46","0.008","70.146","0.008","541.95","0.11","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-trifluoromethylphenyl)pyrazinecarboxamide","","- C12 H8 F3 N3 O -","- C12 H8 F3 N3 O -","- C24 H16 F6 N6 O2 -","2","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0905","0.0571","","","0.1417","0.1672","","","","","","1.01","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103058","11.718","0.002","5.9726","0.001","13.474","0.002","90","","91.446","0.009","90","","942.7","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(4-fluorophenyl)pyrazinecarboxamide, P2~1~/c polymorph","","- C11 H8 F N3 O -","- C11 H8 F N3 O -","- C44 H32 F4 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.1814","0.081","","","0.1829","0.2253","","","","","","1.032","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103059","5.9666","0.0003","24.2205","0.0015","13.0262","0.0007","90","","91.72","0.003","90","","1881.62","0.18","120","2","120","2","","","","","","","","5","P 1 c 1","P -2yc","7","","N-(4-fluorophenyl)pyrazinecarboxamide, Pc polymorph","","- C11 H8 F N3 O -","- C11 H8 F N3 O -","- C88 H64 F8 N24 O8 -","8","4","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0675","0.0453","","","0.0961","0.1106","","","","","","1.052","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103060","9.9121","0.0003","10.9457","0.0003","18.6827","0.0004","90","","92.026","0.002","90","","2025.71","0.09","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(3-chlorophenyl)pyrazinecarboxamide","","- C11 H8 Cl N3 O -","- C11 H8 Cl N3 O -","- C88 H64 Cl8 N24 O8 -","8","2","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0613","0.0364","","","0.084","0.0934","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103061","5.8636","0.0003","7.2433","0.0005","13.1459","0.0009","100.854","0.003","97.75","0.004","110.783","0.004","500.14","0.06","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-chlorophenyl)pyrazinecarboxamide","","- C11 H8 Cl N3 O -","- C11 H8 Cl N3 O -","- C22 H16 Cl2 N6 O2 -","2","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0633","0.0418","","","0.0936","0.1019","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103062","14.1667","0.0004","20.7513","0.0006","7.4516","0.0003","90","","90","","90","","2190.6","0.12","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","N-(2-methoxyphenyl)pyrazinecarboxamide","","- C12 H11 N3 O2 -","- C12 H11 N3 O2 -","- C96 H88 N24 O16 -","8","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0622","0.0383","","","0.0884","0.0987","","","","","","1.046","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103063","6.9386","0.0002","8.582","0.0003","19.067","0.0006","90","","99.394","0.002","90","","1120.16","0.06","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(3-methoxyphenyl)pyrazinecarboxamide","","- C12 H13 N3 O3 -","- C12 H13 N3 O3 -","- C48 H52 N12 O12 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0528","0.0423","","","0.1016","0.1094","","","","","","1.053","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103064","3.6598","0.0002","21.7123","0.0017","13.1158","0.001","90","","91.281","0.005","90","","1041.96","0.13","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-(2-nitrophenyl)pyrazinecarboxamide?","","- C11 H8 N4 O3 -","- C11 H8 N4 O3 -","- C44 H32 N16 O12 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.1201","0.0601","","","0.1199","0.1404","","","","","","1.054","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103065","7.3977","0.0004","10.7671","0.0005","15.2457","0.0004","90","","101.665","0.003","90","","1189.27","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2,6-dimethylphenyl)pyrazinecarboxamide","","- C13 H13 N3 O -","- C13 H13 N3 O -","- C52 H52 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0901","0.047","","","0.1025","0.1199","","","","","","1.054","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103066","9.8054","0.0004","10.9355","0.0005","19.4805","0.0009","90","","103.474","0.002","90","","2031.34","0.16","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N-(2,6-difluorophenyl)pyrazinecarboxamide","","- C11 H7 F2 N3 O -","- C11 H7 F2 N3 O -","- C88 H56 F16 N24 O8 -","8","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0622","0.0428","","","0.0987","0.1085","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103067","18.733","0.004","3.8502","0.0008","14.839","0.003","90","","99.472","0.003","90","","1055.7","0.4","120","2","120","2","","","","","","","","6","C 1 c 1","C -2yc","9","","N-(2-chloro-4-fluorophenyl)pyrazinecarboxamide","","- C11 H7 Cl F N3 O -","- C11 H7 Cl F N3 O -","- C44 H28 Cl4 F4 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.6709","synchrotron","","0.0355","0.0341","","","0.0896","0.0908","","","","","","1.07","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103068","6.8885","0.0002","10.5369","0.0005","14.6683","0.0007","90","","99.008","0.003","90","","1051.54","0.08","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","N-(4-chloro-2-fluorophenyl)pyrazinecarboxamide","","- C11 H7 Cl F N3 O -","- C11 H7 Cl F N3 O -","- C44 H28 Cl4 F4 N12 O4 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0709","0.0536","","","0.126","0.1363","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103069","10.4767","0.0005","14.593","0.0006","7.7136","0.0003","90","","93.433","0.003","90","","1177.19","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(2-methyl-5-nitrophenyl)pyrazinecarboxamide","","- C12 H10 N4 O3 -","- C12 H10 N4 O3 -","- C48 H40 N16 O12 -","4","1","BM5049","Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher","Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides","Acta Crystallographica Section B","2008","64","1","84","100","10.1107/S0108768107051804","","","0.71073","MoKα","","0.0907","0.0577","","","0.1394","0.153","","","","","","1.1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103070","12.1072","0.0004","14.2672","0.0005","12.7635","0.0004","90","","109.953","0.008","90","","2072.37","0.16","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","8-methyl-7-(4-chlorophenyl)-10-phenyl-6,10-dihydro- 5H-benzo[h]pyrazolo[3,4-b]quinoline","","- C27 H20 Cl N3 -","- C27 H20 Cl N3 -","- C108 H80 Cl4 N12 -","4","1","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.0895","0.0505","","","0.1117","0.1304","","","","","","1.024","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103071","11.2274","0.0006","13.7079","0.0008","12.6935","0.0007","90","","95.731","0.003","90","","1943.82","0.19","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","8-methyl-7-(3-pyridinyl)-10-phenyl-6,10- dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline","","- C26 H20 N4 -","- C26 H20 N4 -","- C104 H80 N16 -","4","1","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.133","0.0684","","","0.1156","0.1367","","","","","","1.026","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103072","11.1334","0.0003","11.4672","0.0002","17.627","0.0004","97.858","0.002","106.135","0.003","97.496","0.002","2107.66","0.09","118","2","118","2","","","","","","","","3","P -1","-P 1","2","","11-(4-methylphenyl)-10-methyl-8-phenyl-6,8-dihydro- 5H-benzo[f]pyrazolo[3,4-b]quinoline","","- C28 H23 N3 -","- C28 H23 N3 -","- C112 H92 N12 -","4","2","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.0578","0.0444","","","0.1003","0.1082","","","","","","1.028","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103073","18.0854","0.0003","21.2296","0.0005","23.8007","0.0005","90","","108.258","0.001","90","","8678.1","0.3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","11-(4-methoxyphenyl)-10-methyl-8-phenyl-6,8-dihydro- 5H-benzo[f]pyrazolo[3,4-b]quinoline","","- C28 H23 N3 O -","- C28 H23 N3 O -","- C448 H368 N48 O16 -","16","4","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.2409","0.0963","","","0.1276","0.1688","","","","","","0.98","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103074","10.4716","0.0009","20.0027","0.0018","12.1529","0.0009","90","","107.818","0.004","90","","2423.4","0.4","120","2","120","2","","","","","","","","4","C 1 c 1","C -2yc","9","","11-(3,4,5-trimethoxyphenyl)-10-methyl-8-phenyl-6,8- dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline","","- C30 H27 N3 O3 -","- C30 H27 N3 O3 -","- C120 H108 N12 O12 -","4","1","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.1473","0.0546","","","0.108","0.1519","","","","","","1.076","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103075","11.356","0.0003","17.3507","0.0005","9.7577","0.0002","90","","97.262","0.002","90","","1907.18","0.08","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","8-methyl-7-(4-pyridinyl)-10-phenyl-10H- benzo[h]pyrazolo[3,4-b]quinoline","","- C26 H18 N4 -","- C26 H18 N4 -","- C104 H72 N16 -","4","1","BM5050","Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher","Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines","Acta Crystallographica Section B","2008","64","1","72","83","10.1107/S0108768107065743","","","0.71073","MoKα","","0.0954","0.0496","","","0.1168","0.1419","","","","","","1.012","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103076","6.922","0.001","6.501","0.001","11.262","0.001","90","","90.485","0.001","90","","506.77","0.12","100","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","BS5048","Meents, Alke; Dittrich, Birger; Thome, Volker; Johnas, Simone K.; Weckert, Edgar","Charge-density studies of energetic materials: CL-20 and FOX-7","Acta Crystallographica Section B","2008","64","1","42","49","10.1107/S0108768107055292","","","","synchrotron","","0.0291","0.021","","","","0.0266","","","","","","2.0511","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103077","8.789","0.001","12.474","0.001","13.279","0.001","90","","106.578","0.001","90","","1395.3","0.2","100","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","BS5048","Meents, Alke; Dittrich, Birger; Thome, Volker; Johnas, Simone K.; Weckert, Edgar","Charge-density studies of energetic materials: CL-20 and FOX-7","Acta Crystallographica Section B","2008","64","1","42","49","10.1107/S0108768107055292","","","","synchrotron","","0.0317","0.028","","","","0.033","","","","","","1.983","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103078","4.8499","0.0003","6.3694","0.0004","8.9106","0.0006","74.401","0.001","83.865","0.001","80.524","0.001","260.93","0.03","130","2","130","2","","","","","","","","6","P 1","P 1","1","Chlorothiazide","6-chloro-4H-1,2,4-benzathiadiazine-7-sulfonamide-1,1-dioxide","","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","- C7 H6 Cl N3 O4 S2 -","1","1","BS5052","Broder, Charlotte K.; Fabbiani, Francesca P. A.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard","Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data","Acta Crystallographica Section B","2008","64","1","101","107","10.1107/S010876810705687X","","neutron","","Neutron","","","","","","","","","","2.624","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103079","9.4855","0.0003","8.3325","0.0002","15.1201","0.0004","90","","113.24","0.003","90","","1098.09","0.06","","","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Hydrochlorothiazide form II","6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxide","","- C7 H8 Cl N3 O4 S2 -","- C7 H8 Cl N3 O4 S2 -","- C28 H32 Cl4 N12 O16 S8 -","4","1","BS5052","Broder, Charlotte K.; Fabbiani, Francesca P. A.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard","Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data","Acta Crystallographica Section B","2008","64","1","101","107","10.1107/S010876810705687X","","neutron","","Neutron","","","","","","","","","","2.81","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103080","10.9558","0.0005","10.9558","0.0005","10.9558","0.0005","90","","90","","90","","1315.02","0.1","15","","15","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0649","0.0596","","","0.0598","0.0599","","","","","","5.35","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103081","10.96","0.0007","10.96","0.0007","10.96","0.0007","90","","90","","90","","1316.53","0.15","50","","50","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag7.002 Ge I Se5 -","- Ag28.008 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71069","MoKα","","0.0493","0.0473","","","0.0328","0.0329","","","","","","4.78","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103082","10.9683","0.001","10.9683","0.001","10.9683","0.001","90","","90","","90","","1319.5","0.2","100","","100","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0577","0.055","","","0.0521","0.0521","","","","","","5.72","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103083","10.9913","0.0004","10.9913","0.0004","10.9913","0.0004","90","","90","","90","","1327.84","0.08","150","","150","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag10.368 Ge I Se5 -","- Ag41.472 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0482","0.0465","","","0.0346","0.0346","","","","","","5.2","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103084","10.9955","0.0007","10.9955","0.0007","10.9955","0.0007","90","","90","","90","","1329.37","0.15","200","","200","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag10.152 Ge I Se5 -","- Ag40.608 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.061","0.0586","","","0.0501","0.0501","","","","","","4.93","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103085","11.0256","0.0004","11.0256","0.0004","11.0256","0.0004","90","","90","","90","","1340.31","0.08","250","","250","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0686","0.0578","","","0.0807","0.0813","","","","","","2.92","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103086","11.034","0.005","11.034","0.005","11.034","0.005","90","","90","","90","","1343.4","1.1","325","","325","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag7.002 Ge I Se5 -","- Ag28.008 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0427","0.0407","","","0.0447","0.0447","","","","","","6.72","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103087","11.041","0.004","11.041","0.004","11.041","0.004","90","","90","","90","","1345.9","0.8","375","","375","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0471","0.0442","","","0.0405","0.0406","","","","","","6.9","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103088","11.052","0.01","11.052","0.01","11.052","0.01","90","","90","","90","","1350","2","425","","425","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0425","0.0388","","","0.0316","0.0316","","","","","","5.25","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103089","11.063","0.007","11.063","0.007","11.063","0.007","90","","90","","90","","1354","1.5","475","","475","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","","","- Ag7 Ge I Se5 -","- Ag6.996 Ge I Se5 -","- Ag27.984 Ge4 I4 Se20 -","4","0.0416667","CK5029","Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes","Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study","Acta Crystallographica Section B","2008","64","1","1","11","10.1107/S0108768107059642","","","0.71073","MoKα","","0.0464","0.0427","","","0.0354","0.0354","","","","","","6.1","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103090","10.2972","0.0006","10.2972","0.0006","7.069","0.0006","90","","90","","120","","649.12","0.08","298","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl2 O18 Pb10 -","- As6 Cl2 O18 Pb10 -","- As6 Cl2 O18 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.86","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103091","10.2055","0.0002","10.2055","0.0002","7.4483","0.0002","90","","90","","120","","671.83","0.03","298","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.65","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103092","10.2224","0.0003","10.2224","0.0003","7.4494","0.0002","90","","90","","120","","674.15","0.03","373","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.63","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103093","10.2323","0.0003","10.2323","0.0003","7.4533","0.0002","90","","90","","120","","675.81","0.03","423","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.65","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103094","10.2415","0.0003","10.2415","0.0003","7.4594","0.0002","90","","90","","120","","677.58","0.03","473","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","- As6 Cl1.48 O24.26 Pb10 -","1","0.0833333","LM5013","Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J","Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~","Acta Crystallographica Section B","2008","64","1","34","41","10.1107/S0108768107066402","","neutron","1.8834","neutron","","","","","","","","","","0.58","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103095","7.1248","0.0007","13.6","0.003","6.7973","0.0009","90","","97.821","0.011","90","","652.49","0.16","120","0.2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","trans-bis(cyanamidonitrato-N:O)bis(imidazole-N3) copper(II)","","","- C8 H8 Cu N10 O4 -","- C8 H8 Cu0.5 N10 O4 -","- C16 H16 Cu N20 O8 -","2","0.5","AN0592","Kožíšek, Jozef; Hansen, Niels, K.; Fuess, Hartmut","Nucleophilic addition reaction in coordinated non-linear pseudohalides : Experimental Charge Density Analysis in trans-bis(cyanamidonitrato-N:O) bis(imidazole-N^3^) copper(II) complex.","Acta Crystallographica, Section B","2002","58","3","463","470","10.1107/S0108768102002410","","","0.71069","MoKα","","","0.0156","","","","0.0166","","","","","","1.42","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103096","5.9001","0.0009","7.2709","0.0007","8.4199","0.0007","90","","111.007","0.015","90","","337.2","","298","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Cl2 H8 Mg O4 -","- Cl2 H8 Mg O4 -","- Cl4 H16 Mg2 O8 -","2","0.5","AN0607","Kaduk, James A.","Use of the Inorganic Crystal Structure Database as a problem solving tool","Acta Crystallographica, Section B: Structural Science","2002","58","3","370","379","10.1107/S0108768102003476","","","","","","","","","","","","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103097","6.6154","0.0006","12.0639","0.001","6.0263","0.0005","90","","90","","90","","480.944","","298","","","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C2 H14 Fe2 N2 O11 -","- C H6 Fe N O5 -","- C4 H24 Fe4 N4 O20 -","4","0.25","AN0607","Kaduk, James A.","Use of the Inorganic Crystal Structure Database as a problem solving tool","Acta Crystallographica, Section B: Structural Science","2002","58","3","370","379","10.1107/S0108768102003476","","","","","","","","","","","","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103098","7.389","0.003","8.55","0.002","3.6488","0.0017","90","","98.96","0.03","90","","227.69","","298","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Cl2 H4 Mg O2 -","- Cl2 H4 Mg O2 -","- Cl4 H8 Mg2 O4 -","2","0.25","AN0607","Kaduk, James A.","Use of the Inorganic Crystal Structure Database as a problem solving tool","Acta Crystallographica, Section B: Structural Science","2002","58","3","370","379","10.1107/S0108768102003476","","","","","","","","","","","","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103099","8.899","0.007","3.634","0.002","11.398","0.008","90","","90","","90","","368.6","","298","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Cl2 H2 Mg O -","- Cl2 H2 Mg O -","- Cl8 H8 Mg4 O4 -","4","0.5","AN0607","Kaduk, James A.","Use of the Inorganic Crystal Structure Database as a problem solving tool","Acta Crystallographica, Section B: Structural Science","2002","58","3","370","379","10.1107/S0108768102003476","","","","","","","","","","","","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103100","12.5882","0.0005","13.0724","0.0005","7.3353","0.0003","108.162","0.002","70.536","0.003","112.658","0.002","1026.68","0.08","298","","","","","","","","","","","4","P -1","-P 1","2","","","","- Al4 H50 O52 S7 -","- Al4 H50 O52 S7 -","- Al4 H50 O52 S7 -","1","0.5","AN0607","Kaduk, James A.","Use of the Inorganic Crystal Structure Database as a problem solving tool","Acta Crystallographica, Section B: Structural Science","2002","58","3","370","379","10.1107/S0108768102003476","","","","","","","","","","","","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103101","7.1157","0.0009","7.518","0.001","7.5988","0.0011","90","","116.307","0.006","90","","364.4","0.05","298","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","AN0607","Kaduk, James A.","Use of the Inorganic Crystal Structure Database as a problem solving tool","Acta Crystallographica, Section B: Structural Science","2002","58","3","370","379","10.1107/S0108768102003476","","","","","","","","","","","","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103102","7.42","","26.97","","6.062","","89.57","","97.34","","91.53","","1202.7","","298","","","","","","","","","","","4","P -1","-P 1","2","","","","- Al2 H34 O29 S3 -","- Al2 H34 O29 S3 -","- Al4 H68 O58 S6 -","2","1","AN0607","Kaduk, James A.","Use of the Inorganic Crystal Structure Database as a problem solving tool","Acta Crystallographica, Section B: Structural Science","2002","58","3","370","379","10.1107/S0108768102003476","","","","","","","","","","","","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103104","6.648","0.001","14.888","0.003","20.38","0.004","86.2","0.03","86.02","0.03","81","0.03","1984.3","0.6","110","2","110","2","","","","","","","","6","P -1","-P 1","2","[Bis(ethylenedithio)tetrathiafulvalene] tetrathiocyanatokalium mercury 2:1","","","- C24 H20 Hg K N4 S20 -","- C24 Hg K N4 S20.026 -","- C48 Hg2 K2 N8 S40.052 -","2","1","AV0050","Kazheva, Olga; Canadell, Enric; Aleksandrov, Grigorii; Kushch, Nataliya; Dyachenko, Oleg","Crystal and electronic structure of a new metallic modification of (ET)~2~[KHg(NCS)~4~]","Acta Crystallographica, Section B","2002","58","2","471","476","10.1107/S0108768102001052","","","0.71069","MoKα","","0.0703","0.0555","","","0.1294","0.1403","","","","","","0.804","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103105","15.824","0.003","9.1501","0.0015","13.894","0.002","90","","102.879","0.003","90","","1961.1","0.6","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","ortho tetrachlorodicyanobenzene/hexamethyl benzene, 1/1","","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","- C80 H72 Cl16 N8 -","4","0.5","BK0105","Britton, Doyle","Planar packing of tetrachlorodicyanobenzene isomers","Acta Crystallographica, Section B: Structural Science","2002","58","3","553","563","10.1107/S0108768102003348","","","0.71073","MoKα","","0.0626","0.043","","","0.106","0.1129","","","","","","0.952","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103106","7.529","0.0012","8.9503","0.0014","9.0513","0.0011","118.425","0.003","109.414","0.003","95.139","0.003","482.8","0.12","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","meta tetrachlorodicyanobenzene/hexamethylbenzene, 1/1 polymorph I","","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","1","0.5","BK0105","Britton, Doyle","Planar packing of tetrachlorodicyanobenzene isomers","Acta Crystallographica, Section B: Structural Science","2002","58","3","553","563","10.1107/S0108768102003348","","","0.71073","MoKα","","0.048","0.0378","","","0.1054","0.1137","","","","","","1.041","","","","has coordinates,has disorder","203217","2020-10-21","18:00:00",""
"2103107","14.064","0.002","8.9554","0.0013","18.117","0.003","118.407","0.002","90.832","0.003","76.46","0.002","1938.8","0.5","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","meta tetrachlorodicyanobenzene/hexamethylbenzene, 1/1 polymorph II","","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","- C80 H72 Cl16 N8 -","4","2","BK0105","Britton, Doyle","Planar packing of tetrachlorodicyanobenzene isomers","Acta Crystallographica, Section B: Structural Science","2002","58","3","553","563","10.1107/S0108768102003348","","","0.71073","MoKα","","0.0922","0.0715","","","0.2014","0.2249","","","","","","0.997","","","","has coordinates,has disorder","203217","2020-10-21","18:00:00",""
"2103108","7.513","0.003","8.615","0.003","9.029","0.003","114.24","0.03","113.3","0.02","91.92","0.03","475.8","0.3","189","2","189","2","","","","","","","","4","P -1","-P 1","2","","para tetrachlorodicyanobenzene/hexamethylbenzene, 1/1 polymorph I","","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","1","0.5","BK0105","Britton, Doyle","Planar packing of tetrachlorodicyanobenzene isomers","Acta Crystallographica, Section B: Structural Science","2002","58","3","553","563","10.1107/S0108768102003348","","","0.71073","MoKα","","0.0848","0.0737","","","0.2028","0.2115","","","","","","1.095","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103109","7.5567","0.0011","8.8956","0.0011","8.9921","0.0011","116.697","0.003","112.099","0.003","92.101","0.003","484.66","0.11","174","2","174","2","","","","","","","","4","P -1","-P 1","2","","para tetrachlorodicyanobenzene/hexamethylbenzene, 1/1, polymorph II","","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","1","0.5","BK0105","Britton, Doyle","Planar packing of tetrachlorodicyanobenzene isomers","Acta Crystallographica, Section B: Structural Science","2002","58","3","553","563","10.1107/S0108768102003348","","","0.71073","MoKα","","0.042","0.036","","","0.102","0.107","","","","","","1.055","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103110","9.754","0.002","15.41","0.003","7.555","0.0015","90","","116.88","0.03","90","","1012.9","0.4","297","2","297","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","para tetrachlorodicyanobenzene/hexamethylbenzene, 1/1. polymorph III","","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","- C40 H36 Cl8 N4 -","2","0.25","BK0105","Britton, Doyle","Planar packing of tetrachlorodicyanobenzene isomers","Acta Crystallographica, Section B: Structural Science","2002","58","3","553","563","10.1107/S0108768102003348","","","0.71073","MoKα","","0.066","0.048","","","0.138","0.149","","","","","","1.037","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103111","7.4982","0.0001","9.0371","0.0003","15.4538","0.0006","85.08","0.002","81.795","0.002","71.168","0.002","980.1","0.05","174","2","174","2","","","","","","","","4","P -1","-P 1","2","","para tetrachlorodicyanobenzene/hexamethylbenzene, 1/1. polymorph IV","","- C20 H18 Cl4 N2 -","- C20 H18 Cl4 N2 -","- C40 H36 Cl8 N4 -","2","1","BK0105","Britton, Doyle","Planar packing of tetrachlorodicyanobenzene isomers","Acta Crystallographica, Section B: Structural Science","2002","58","3","553","563","10.1107/S0108768102003348","","","0.71073","MoKα","","0.175","0.094","","","0.219","0.247","","","","","","0.896","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103112","11.125","0.002","8.1671","0.0016","23.585","0.005","90","","99.61","0.03","90","","2112.9","0.7","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H14 Cl5 N4 P3 -","- C14 H14 Cl5 N4 P3 -","- C56 H56 Cl20 N16 P12 -","4","1","BM0049","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Uslu, Aylin","Structural investigations of phosphorus‒nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene","Acta Crystallographica, Section B: Structural Science","2002","58","3","545","552","10.1107/S0108768102003816","","","0.71073","MoKα","","0.0411","0.0311","","","0.078","0.0823","","","","","","1.048","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103113","18.294","0.004","17.411","0.004","19.047","0.004","90","","90","","90","","6067","2","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C28 H28 Cl4 N5 P3 -","- C28 H28 Cl4 N5 P3 -","- C224 H224 Cl32 N40 P24 -","8","1","BM0049","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Uslu, Aylin","Structural investigations of phosphorus‒nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene","Acta Crystallographica, Section B: Structural Science","2002","58","3","545","552","10.1107/S0108768102003816","","","0.71073","MoKα","","0.0681","0.0385","","","0.0912","0.1043","","","","","","0.873","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103114","11.657","0.002","8.5838","0.0017","13.783","0.003","90","","96.41","0.03","90","","1370.5","0.5","150","2","150","2","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C26 H24 Cl3 N4 P3 -","- C26 H24 Cl3 N4 P3 -","- C52 H48 Cl6 N8 P6 -","2","1","BM0049","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Uslu, Aylin","Structural investigations of phosphorus‒nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene","Acta Crystallographica, Section B: Structural Science","2002","58","3","545","552","10.1107/S0108768102003816","","","0.71073","MoKα","","0.0878","0.0461","","","0.0706","0.081","","","","","","0.978","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103115","10.281","0.0001","21.0219","0.0003","17.3783","0.0002","90","","99.047","0.001","90","","3709.18","0.08","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C40 H38 Cl2 N5 P3 -","- C40 H38 Cl2 N5 P3 -","- C160 H152 Cl8 N20 P12 -","4","1","BM0049","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Uslu, Aylin","Structural investigations of phosphorus‒nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene","Acta Crystallographica, Section B: Structural Science","2002","58","3","545","552","10.1107/S0108768102003816","","","0.71073","MoKα","","0.0452","0.0354","","","0.0875","0.0941","","","","","","1.007","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103116","7.8379","0.0002","13.4076","0.0003","14.0752","0.0004","90","","90","","90","","1479.13","0.07","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C5 H12 Cl4 N5 P3 -","- C5 H12 Cl4 N5 P3 -","- C20 H48 Cl16 N20 P12 -","4","1","BM0049","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Uslu, Aylin","Structural investigations of phosphorus‒nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene","Acta Crystallographica, Section B: Structural Science","2002","58","3","545","552","10.1107/S0108768102003816","","","0.71073","MoKα","","0.0305","0.0272","","","0.063","0.0647","","","","","","0.908","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103117","10.474","0.005","66.24","0.03","6.662","0.003","90","","90","","90","","4622","4","295","1","295","1","","","","","","","","3","C m c 21","C 2c -2","36","","4,4'-dimethyl-2-hydroxy-6-oxo-cyclohexene-1-carboxylic acid","","- C9 H12 O4 -","- C9.0066 H12 O4 -","- C180.132 H240 O80 -","20","2.5","BR0109","Duncan, Laura L.; Patrick, Brian O.; Brock, Carolyn Pratt","Two phases of C~9~H~12~O~4~: why is the structure at 295K so complicated?","Acta Crystallographica, Section B: Structural Science","2002","58","3","502","511","10.1107/S0108768102000630","","","0.71073","MoKα","","0.145","0.07","","","0.156","0.191","","","","","","1.5","","","","has coordinates,has disorder","203217","2020-10-21","18:00:00",""
"2103118","10.471","0.003","26.24","0.009","6.434","0.002","90","","90","","90","","1767.8","1","130","2","130","2","","","","","","","","3","P m n b","-P 2bc 2a","62","","4,4'-dimethyl-2-hydroxy-6-oxo-cyclohexene-1-carboxylic acid","","- C9 H12 O4 -","- C9 H12 O4 -","- C72 H96 O32 -","8","1","BR0109","Duncan, Laura L.; Patrick, Brian O.; Brock, Carolyn Pratt","Two phases of C~9~H~12~O~4~: why is the structure at 295K so complicated?","Acta Crystallographica, Section B: Structural Science","2002","58","3","502","511","10.1107/S0108768102000630","","","0.71073","MoKα","","0.137","0.081","","","0.199","0.214","","","","","","1.43","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103119","5.7394","0.0004","4.9616","0.0002","7.97","0.0005","89.999","0.004","90.012","0.005","89.996","0.004","226.96","0.02","293","","","","","","","","","","","3","P -1","-P 1","2","aragonite","calcium carbonate","","- C Ca O3 -","- C Ca O3 -","- C4 Ca4 O12 -","4","2","BR0111","Bevan, D. J. M.; Rossmanith, Elisabeth; Mylrea, Darren K.; Ness, Sharon E.; Taylor, Max R.; Cuff, Chris","On the structure of aragonite – Lawrence Bragg revisited","Acta Crystallographica, Section B: Structural Science","2002","58","3","448","456","10.1107/S0108768102003294","","","0.71073","MoKα","","","0.026","","","","0.056","","","","","","1.81","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2103120","17.383","0.002","6.188","0.001","12.361","0.001","90","","101.16","0.01","90","","1304.5","0.3","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","trans-2-hydroxy-1-cyclopentane carboxylic acid","","- C6 H10 O3 -","- C6 H10 O3 -","- C48 H80 O24 -","8","1","DE0014","Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna","Novel predicted patterns of supramolecular self-assembly afforded by tetrameric R~4~^4^(12) rings of C~2~ symmetry in the crystal structures of 2-hydroxy-1-cyclopentanecarboxylic acid, 2-hydroxy-1- cyclohexanecarboxylic acid and 2-hydroxy-1-cycloheptanecarboxylic acid.","Acta Crystallographica, Section B","2002","58","3","494","501","10.1107/S0108768102001854","","","0.7107","MoKα","","0.0938","0.0428","","","0.1192","0.1419","","","","","","0.819","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103121","21.436","0.008","5.974","0.001","12.095","0.003","90","","97.7","0.03","90","","1534.9","0.7","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(1R*,2S*)-2-hydroxy-1-cyclohexanecarboxylic acid","","- C7 H12 O3 -","- C7 H12 O3 -","- C56 H96 O24 -","8","1","DE0014","Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna","Novel predicted patterns of supramolecular self-assembly afforded by tetrameric R~4~^4^(12) rings of C~2~ symmetry in the crystal structures of 2-hydroxy-1-cyclopentanecarboxylic acid, 2-hydroxy-1- cyclohexanecarboxylic acid and 2-hydroxy-1-cycloheptanecarboxylic acid.","Acta Crystallographica, Section B","2002","58","3","494","501","10.1107/S0108768102001854","","","1.5418","CuKα","","0.0455","0.0356","","","0.1294","0.1355","","","","","","1.128","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103122","22.876","0.005","6.224","0.001","11.793","0.002","90","","95.56","0.03","90","","1671.2","0.5","293","2","293","2","","","","","","","","3","I 1 2/c 1","-I 2yc","15","","(1R*,2S*)-2-hydroxy-1-cycloheptane carboxylic acid","","- C8 H14 O3 -","- C8 H14 O3 -","- C64 H112 O24 -","8","1","DE0014","Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna","Novel predicted patterns of supramolecular self-assembly afforded by tetrameric R~4~^4^(12) rings of C~2~ symmetry in the crystal structures of 2-hydroxy-1-cyclopentanecarboxylic acid, 2-hydroxy-1- cyclohexanecarboxylic acid and 2-hydroxy-1-cycloheptanecarboxylic acid.","Acta Crystallographica, Section B","2002","58","3","494","501","10.1107/S0108768102001854","","","1.5418","CuKα","","0.0405","0.0384","","","0.1445","0.1482","","","","","","1.377","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103123","10.0793","0.0007","10.0793","0.0007","48.409","0.004","90","","90","","120","","4259.1","0.6","133","2","133","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C24 H54 O3 Si3 -","- C24 H54 O3 Si3 -","- C144 H324 O18 Si18 -","6","0.166667","JZ0014","Herbst-Irmer, Regine; Sheldrick, George M.","Refinement of obverse/reverse twins","Acta Crystallographica, Section B: Structural Science","2002","58","3","477","481","10.1107/S0108768102001039","","","0.71073","MoKα","","0.0425","0.0349","","","0.0875","0.0903","","","","","","1.111","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103124","14.899","0.002","14.899","0.002","30.472","0.006","90","","90","","120","","5857.9","1.6","133","2","133","2","","","","","","","","7","R 3 :H","R 3","146","","","","- C50 H121 Al3 F10 Li4 O5 Si9 -","- C50.91 H122.82 Al3 F10 Li4 O4 Si9 -","- C152.73 H368.46 Al9 F30 Li12 O12 Si27 -","3","0.333333","JZ0014","Herbst-Irmer, Regine; Sheldrick, George M.","Refinement of obverse/reverse twins","Acta Crystallographica, Section B: Structural Science","2002","58","3","477","481","10.1107/S0108768102001039","","","0.71073","MoKα","","0.0336","0.0323","","","0.0841","0.0873","","","","","","1.086","","","","has coordinates,has disorder","203217","2020-10-21","18:00:00",""
"2103125","5.8389","0.0002","19.3579","0.0005","8.0338","0.0003","90","","97.203","0.002","90","","900.88","0.05","105","0.1","105","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate","hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate","","- C5 H11 N4 O4 P -","- C5 H11 N4 O4 P -","- C20 H44 N16 O16 P4 -","4","1","LC0047","Slouf, Miroslav; Holy, Antonin; Petricek, Vaclav; Cisarova, Ivana","Charge density study of hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate","Acta Crystallographica, Section B","2002","58","1","519","529","10.1107/S0108768102004020","","","0.71069","MoKα","","0.0741","0.0329","","","0.0235","0.0215","","","","1.58","1.58","1.37","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103126","5.8757","0.0003","7.8751","0.0004","10.6165","0.0007","70.345","0.002","74.5","0.002","87.435","0.003","445.24","0.04","293","2","293","2","","","","","","","","4","P 1","P 1","1","","N,N'-Dimethylpiperazine‒(S)-malic acid (1/2)","","- C14 H26 N2 O10 -","- C14 H26 N2 O10 -","- C14 H26 N2 O10 -","1","1","NA0134","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral versus racemic building blocks in supramolecular chemistry: malate salts of organic diamines","Acta Crystallographica, Section B","2002","58","3","530","544","10.1107/S0108768102000642","","","0.71073","MoKα","","0.0676","0.041","","","0.0978","0.1109","","","","","","0.978","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103127","5.1647","0.0004","6.2749","0.0005","10.2126","0.0009","83.235","0.003","89.808","0.003","79.601","0.003","323.21","0.05","150","2","150","2","","","","","","","","4","P 1","P 1","1","","4,4'-Bipyridyl‒(S)-malic acid (1/1),triclinic polymorph","","- C14 H14 N2 O5 -","- C14 H14 N2 O5 -","- C14 H14 N2 O5 -","1","1","NA0134","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral versus racemic building blocks in supramolecular chemistry: malate salts of organic diamines","Acta Crystallographica, Section B","2002","58","3","530","544","10.1107/S0108768102000642","","","0.71073","MoKα","","0.0639","0.0478","","","0.1193","0.1303","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103128","20.5","0.004","4.6656","0.0009","14.201","0.003","90","","99.68","0.03","90","","1338.9","0.5","150","2","150","2","","","","","","","","4","C 1 2 1","C 2y","5","","4,4'-Bipyridyl‒(S)-malic acid (1/1), monoclinic polymorph","","- C28 H28 N4 O10 -","- C28 H28 N4 O10 -","- C56 H56 N8 O20 -","2","0.5","NA0134","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral versus racemic building blocks in supramolecular chemistry: malate salts of organic diamines","Acta Crystallographica, Section B","2002","58","3","530","544","10.1107/S0108768102000642","","","0.71073","MoKα","","0.0781","0.0452","","","0.1025","0.1226","","","","","","1.052","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103129","14.1274","0.0008","4.7459","0.0003","20.1749","0.0013","90","","100.565","0.003","90","","1329.74","0.14","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,4'-Bipyridyl‒racemic malic acid (1/1)","","- C14 H14 N2 O5 -","- C14 H14 N2 O5 -","- C56 H56 N8 O20 -","4","1","NA0134","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral versus racemic building blocks in supramolecular chemistry: malate salts of organic diamines","Acta Crystallographica, Section B","2002","58","3","530","544","10.1107/S0108768102000642","","","0.71073","MoKα","","0.1566","0.0604","","","0.1472","0.1892","","","","","","0.972","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103130","4.9325","0.0003","8.3343","0.0004","9.3502","0.0007","72.751","0.002","89.414","0.002","80.207","0.002","361.41","0.04","150","2","150","2","","","","","","","","4","P 1","P 1","1","","1,2-Bis-(4'-pyridyl)ethene‒(S)-malic acid (1/1)","","- C16 H16 N2 O5 -","- C16 H16 N2 O5 -","- C16 H16 N2 O5 -","1","1","NA0134","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral versus racemic building blocks in supramolecular chemistry: malate salts of organic diamines","Acta Crystallographica, Section B","2002","58","3","530","544","10.1107/S0108768102000642","","","0.71073","MoKα","","0.0612","0.0549","","","0.1361","0.1427","","","","","","1.095","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103131","4.9566","0.0006","8.4178","0.001","9.2538","0.0014","73.213","0.005","89.915","0.006","79.75","0.007","363.24","0.08","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","1,2-Bis-(4'-pyridyl)ethene‒racemic malic acid (1/1)","","- C16 H16 N2 O5 -","- C16 H16 N2 O5 -","- C16 H16 N2 O5 -","1","0.5","NA0134","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral versus racemic building blocks in supramolecular chemistry: malate salts of organic diamines","Acta Crystallographica, Section B","2002","58","3","530","544","10.1107/S0108768102000642","","","0.71073","MoKα","","0.1076","0.0593","","","0.1475","0.1785","","","","","","1.024","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2103132","12.7309","0.0003","20.9103","0.0005","12.54","0.0003","90","","95.178","0.0013","90","","3324.61","0.14","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-Diazabicyclo[2.2.2]octane‒racemic malic acid (1/2)","","- C14 H24 N2 O10 -","- C14 H24 N2 O10 -","- C112 H192 N16 O80 -","8","2","NA0134","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral versus racemic building blocks in supramolecular chemistry: malate salts of organic diamines","Acta Crystallographica, Section B","2002","58","3","530","544","10.1107/S0108768102000642","","","0.71073","MoKα","","0.1114","0.0551","","","0.1354","0.1676","","","","","","1.025","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103133","4.1367","0.0001","4.1367","0.0001","4.1367","0.0001","90","","90","","90","","70.788","0.003","100","1","100","","","","","","","","","2","P m -3 m","-P 4 2 3","221","cerium hexaboride","cerium hexaboride","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OA0037","Tanaka, Kiyoaki; Ōnuki, Yoshichika","Observation of 4<i>f</i> electron transfer from Ce to B~6~ in the Kondo crystal CeB~6~ and its mechanism by multi-temperature X-ray diffraction","Acta Crystallographica, Section B: Structural Science","2002","58","3","423","436","10.1107/S010876810102167X","","","0.71073","MoKα","","","0.0064","","","0.008","0.008","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103134","4.1381","0.0001","4.1381","0.0001","4.1381","0.0001","90","","90","","90","","70.862","0.002","165","1","165","","","","","","","","","2","P m -3 m","","","cerium hexaboride","","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OA0037","Tanaka, Kiyoaki; Ōnuki, Yoshichika","Observation of 4<i>f</i> electron transfer from Ce to B~6~ in the Kondo crystal CeB~6~ and its mechanism by multi-temperature X-ray diffraction","Acta Crystallographica, Section B: Structural Science","2002","58","3","423","436","10.1107/S010876810102167X","","","0.71073","MoKα","","","0.0067","","","0.0076","0.0076","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103135","4.1391","0.0001","4.1391","0.0001","4.1391","0.0001","90","","90","","90","","70.914","0.004","230","1","230","","","","","","","","","2","P m -3 m","","","cerium hexaboride","cerium hexaboride","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OA0037","Tanaka, Kiyoaki; Ōnuki, Yoshichika","Observation of 4<i>f</i> electron transfer from Ce to B~6~ in the Kondo crystal CeB~6~ and its mechanism by multi-temperature X-ray diffraction","Acta Crystallographica, Section B: Structural Science","2002","58","3","423","436","10.1107/S010876810102167X","","","0.71073","MoKα","","","0.007","","","0.0081","0.0081","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103136","4.1407","0.0001","4.1407","0.0001","4.1407","0.0001","90","","90","","90","","70.996","0.002","298","","298","","","","","","","","","2","P m -3 m","-P 4 2 3","221","cerium hexaboride","","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OA0037","Tanaka, Kiyoaki; Ōnuki, Yoshichika","Observation of 4<i>f</i> electron transfer from Ce to B~6~ in the Kondo crystal CeB~6~ and its mechanism by multi-temperature X-ray diffraction","Acta Crystallographica, Section B: Structural Science","2002","58","3","423","436","10.1107/S010876810102167X","","","0.71073","MoKα","","","0.0083","","","0.009","0.009","","","","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103137","5.6595","0.0004","8.3306","0.0006","33.022","0.002","90","","90","","90","","1556.9","0.19","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Val-L-Phe dihydrate","","- C14 H24 N2 O5 -","- C14 H24 N2 O5 -","- C56 H96 N8 O20 -","4","1","OS0088","Görbitz, Carl Henrik","b Turns, water cage formation and hydrogen bonding in the structures of L-Valyl-L-phenylalanine","Acta Crystallographica, Section B","2002","58","3","512","518","10.1107/S010876810200277X","","","0.71073","MoKα","","0.035","0.0302","","","0.0697","0.0715","","","","","","1.089","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103138","10.3137","0.0003","45.2095","0.0012","15.5891","0.0004","90","","105.171","0.001","90","","7015.5","0.3","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Val-L-Phe trihydrate","","- C14 H26 N2 O6 -","- C14.0095 H25.8456 N2.0015 O5.99387 -","- C224.152 H413.53 N32.024 O95.902 -","16","8","OS0088","Görbitz, Carl Henrik","b Turns, water cage formation and hydrogen bonding in the structures of L-Valyl-L-phenylalanine","Acta Crystallographica, Section B","2002","58","3","512","518","10.1107/S010876810200277X","","","0.71073","MoKα","","0.0793","0.0751","","","0.2056","0.2081","","","","","","1.196","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103139","13.6414","0.0008","13.8338","0.0007","13.8548","0.0007","91.83","0.003","116.776","0.002","119.333","0.0019","1924.78","","","","235","","","","","","","","","3","P -1","-P 1","2","","","","- C74 H16 Cr -","- C150 H20 Cr2 -","- C150 H20 Cr2 -","","","SN0020","Hönnerscheid, Andreas; Dinnebier, Robert; Jansen, Martin","Reversible dimerization of C~60~ molecules in the crystal structure of the bis(arene)chromium fulleride [Cr(C~7~H~8~)]~2~C~60~","Acta Crystallographica, Section B: Structural Science","2002","58","3","482","488","10.1107/S0108768102001970","","","0.7","synchrotron","","","","","","","","","","0.86","","","","","","","has coordinates","203217","2020-10-21","18:00:00",""
"2103140","11.89979","0.00008","46.3879","0.0004","5.43998","0.00003","72.359","0.001","100.211","0.001","121.125","0.001","2448.94","0.04","243","","243","","","","","","","","","3","P -1","-P 1","2","","β-1,2,3-tris(pentadecanoyl)glycerol","","- C48 H92 O6 -","- C48 H92 O6 -","- C96 H184 O12 -","2","1","AV0044","Helmholdt, Robert B.; Peschar, René; Schenk, Henk","Structure of C~15~-, C~17~- and C~19~-mono-acid β-triacylglycerols","Acta Crystallographica Section B","2002","58","1","134","139","10.1107/S0108768101016330","","","0.850047","synchrotron","","","","","","","","","","6","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103141","11.86642","0.00018","51.4495","0.0011","5.43208","0.00007","72.765","0.002","100.095","0.001","120.577","0.002","2725.82","0.1","243","","243","","","","","","","","","3","P -1","-P 1","2","","β-1,2,3-tris(heptadecanoyl)glycerol","","- C54 H104 O6 -","- C54 H104 O6 -","- C108 H208 O12 -","2","1","AV0044","Helmholdt, Robert B.; Peschar, René; Schenk, Henk","Structure of C~15~-, C~17~- and C~19~-mono-acid β-triacylglycerols","Acta Crystallographica Section B","2002","58","1","134","139","10.1107/S0108768101016330","","","0.850047","synchrotron","","","","","","","","","","3","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103142","11.86797","0.00012","56.5143","0.0009","5.42795","0.00005","73.064","0.001","100.02","0.001","120.084","0.001","3011.82","0.07","243","","243","","","","","","","","","3","P -1","-P 1","2","","β-1,2,3-tris(nonadecanoyl)glycerol","","- C60 H116 O6 -","- C60 H116 O6 -","- C120 H232 O12 -","2","1","AV0044","Helmholdt, Robert B.; Peschar, René; Schenk, Henk","Structure of C~15~-, C~17~- and C~19~-mono-acid β-triacylglycerols","Acta Crystallographica Section B","2002","58","1","134","139","10.1107/S0108768101016330","","","0.850047","synchrotron","","","","","","","","","","3.4","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103143","6.638","0.001","8.309","0.002","28.776","0.006","90","","90","","90","","1587.1","0.6","110","2","110","2","","","","","","","","4","P b c m","-P 2c 2b","57","[Bis(ethylenedithio)tetrathiafulvalene] thiocyanate 1:0.77","","","- C10.77 H8 N0.77 S8.77 -","- C10.7 H8 N0.808 S8.771 -","- C42.8 H32 N3.232 S35.084 -","4","0.5","AV0048","Kazheva, Olga N.; Canadell, Enric; Aleksandrov, Grigorii G.; Kushch, Nataliya D.; Dyachenko, Oleg A.","Quasi-three-dimensional network of molecular interactions and electronic structure of a new organic semiconductor, ET(NCS)~0.77~","Acta Crystallographica Section B","2002","58","1","148","152","10.1107/S0108768101019322","","","0.71069","MoKα","","0.0654","0.0569","","","0.1348","0.1412","","","","","","0.884","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103144","7.973","0.002","7.0579","0.0015","12.389","0.003","90","","92.683","0.004","90","","696.4","0.3","273","2","273","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5-chlorobenzfurazan-1-oxide","","- C6 H3 Cl N2 O2 -","- C6 H3 Cl N2 O2 -","- C24 H12 Cl4 N8 O8 -","4","1","BK0096","Pink, Maren; Britton, Doyle","5-Chloro- and 5-bromobenzfurazan 1-oxide revisited","Acta Crystallographica Section B","2002","58","1","116","124","10.1107/S0108768101014744","","","0.71073","MoKα","","0.0799","0.0341","","0.0868","0.0747","","","","0.882","1.161","1.161","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103145","7.8317","0.001","7.0527","0.0009","12.2576","0.0015","90","","93.612","0.002","90","","675.7","0.15","98","1","98","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5-chlorobenzfurazan-1-oxide","","- C6 H3 Cl N2 O2 -","- C6 H3 Cl N2 O2 -","- C24 H12 Cl4 N8 O8 -","4","1","BK0096","Pink, Maren; Britton, Doyle","5-Chloro- and 5-bromobenzfurazan 1-oxide revisited","Acta Crystallographica Section B","2002","58","1","116","124","10.1107/S0108768101014744","","","0.71073","MoKα","","0.0453","0.0356","","0.1027","0.0973","","","","1.043","1.117","1.117","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103146","7.954","0.004","7.297","0.003","12.574","0.006","90","","90.124","0.008","90","","729.8","0.6","299","1","299","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5-bromobenzfurazan-1-oxide (high temperature polymorph)","","- C6 H3 Br N2 O2 -","- C6 H3 Br N2 O2 -","- C24 H12 Br4 N8 O8 -","4","1","BK0096","Pink, Maren; Britton, Doyle","5-Chloro- and 5-bromobenzfurazan 1-oxide revisited","Acta Crystallographica Section B","2002","58","1","116","124","10.1107/S0108768101014744","","","0.71073","MoKα","","0.0821","0.0464","","0.1391","0.1271","","","","0.95","1.221","1.221","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103147","14.5294","0.0003","7.4121","0.0002","14.5587","0.0003","90","","115.676","0.001","90","","1413.06","0.06","173","1","173","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-bromobenzfurazan-1-oxide (low temperature polymorph)","","- C6 H3 Br N2 O2 -","- C6 H3 Br N2 O2 -","- C48 H24 Br8 N16 O16 -","8","2","BK0096","Pink, Maren; Britton, Doyle","5-Chloro- and 5-bromobenzfurazan 1-oxide revisited","Acta Crystallographica Section B","2002","58","1","116","124","10.1107/S0108768101014744","","","0.71073","MoKα","","0.056","0.031","","0.0748","0.0707","","","","0.954","1.125","1.125","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103148","9.753","0.002","6.933","0.001","9.572","0.002","90","","94.39","0.03","90","","645.3","0.2","306","2","306","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C28 H36 O6 -","2","0.5","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","1.54178","CuKα","","0.0556","0.0468","","","0.1029","0.1094","","","","","","0.93","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103149","9.753","0.001","6.941","0.001","9.573","0.001","90","","94.38","0.01","90","","646.16","0.13","317","2","317","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C28 H36 O6 -","2","0.5","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","1.54178","CuKα","","0.0531","0.0442","","","0.1246","0.1342","","","","","","1.075","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103150","9.756","0.001","6.947","0.001","9.575","0.002","90","","94.36","0.02","90","","647.07","0.18","328","2","328","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C28 H36 O6 -","2","0.5","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","1.54178","CuKα","","0.0646","0.0551","","","0.1518","0.1606","","","","","","1.317","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103151","13.449","0.004","6.757","0.002","13.746","0.004","90","","91.54","0.02","90","","1248.7","0.6","110","0.1","110","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","6-hydroxy-4,4,5,7,8-pentamethylo-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.1382","0.0694","","","0.1606","0.2045","","","","","","0.999","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103152","13.429","0.004","6.784","0.002","13.792","0.004","90","","91.54","0.02","90","","1256","0.6","150","0.1","150","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.1049","0.0549","","","0.1261","0.1522","","","","","","0.999","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103153","13.345","0.002","6.853","0.001","13.973","0.003","90","","91.25","0.02","90","","1277.6","0.4","220","0.1","220","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.0791","0.055","","","0.1526","0.1707","","","","","","0.996","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103154","13.344","0.002","6.854","0.001","13.964","0.002","90","","91.18","0.02","90","","1276.9","0.3","220","0.1","220","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","6-hyroxy-4,4,5,7,8-pentamathyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.1407","0.0692","","","0.1853","0.2258","","","","","","0.826","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103155","13.341","0.002","6.857","0.001","13.969","0.002","90","","91.18","0.02","90","","1277.6","0.3","224","0.1","224","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.1864","0.0642","","","0.1506","0.1877","","","","","","0.937","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103156","9.76","0.007","6.863","0.002","19.113","0.004","90","","94.75","0.04","90","","1275.8","1","225.1","0.1","225.1","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-hydroxhy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.2229","0.0558","","","0.0716","0.085","","","","","","0.985","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103157","9.758","0.001","6.883","0.001","19.117","0.001","90","","94.75","0.01","90","","1279.6","0.2","230","0.1","230","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-hydroxy-4,4,5,7,8-pentamathyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H17.98 O3 -","- C56 H71.92 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.1154","0.065","","","0.1863","0.2159","","","","","","1.006","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103158","9.729","0.001","6.868","0.002","19.047","0.004","90","","94.67","0.02","90","","1268.5","0.5","250","0.1","250","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.2007","0.0574","","","0.1166","0.1659","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103159","9.739","0.002","6.895","0.002","19.066","0.005","90","","94.57","0.03","90","","1276.2","0.6","277.9","0.1","277.9","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-hydroxy-4,4,5,6,7-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.2414","0.0578","","","0.0957","0.128","","","","","","0.823","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103160","9.768","0.006","6.933","0.003","19.13","0.004","90","","94.39","0.04","90","","1291.7","1","285","0.1","285","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-hydrohy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.1131","0.0642","","","0.1951","0.2248","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103161","9.744","0.002","6.922","0.001","19.109","0.004","90","","94.44","0.03","90","","1285","0.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","","- C14 H18 O3 -","- C14 H18 O3 -","- C56 H72 O12 -","4","1","BM0046","Budzianowski, Armand; Katrusiak, Andrzej","Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin","Acta Crystallographica Section B","2002","58","1","125","133","10.1107/S0108768101017955","","","0.71073","MoKα","","0.1304","0.1202","","","0.3168","0.327","","","","","","1.363","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103162","19.363","","24.597","","15.937","","90","","108.95","","90","","7178.96","","","","","","","","","","","","","3","C 1 2 1","C 2y","5","","(?-cyclodextrin)2. [tridecanoic acid].19.5H2O","","- C97 H205 O91.5 -","- C272 H12 O199.64 -","- C272 H12 O199.64 -","","","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103163","19.316","","24.564","","15.935","","90","","108.9","","90","","7153.17","","","","","","","","","","","","","3","C 1 2 1","C 2y","5","","(?-cyclodextrin)2. [(Z)-tetradec-7-enoic acid]. 14.9H2O.","","- C98 H195.8 O86.9 -","- C224 H1.36 O180 -","- C224 H1.36 O180 -","","","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103164","6.044","","22.726","","17.025","","90","","94.033","","90","","2332.69","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,7,13,19,25-Pentathio[1-0.5](2,5)-thiophenophane","","- C20 H10 S10 -","- C20 H10 S10 -","- C80 H40 S40 -","4","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103165","10.003","","16.231","","21.277","","89.98","","90.57","","90.31","","3454.28","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Meso-tetraphenylporphrinatothallium(III) cyanide","","- C45 H28 N5 Tl -","- C45 N5 Tl -","- C180 N20 Tl4 -","4","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103166","10.084","","16.34","","17.351","","89.89","","89.87","","89.98","","2858.96","","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C25 H36 Br Cr N O2 P2 -","- C25 Br Cr N O2 P2 -","- C100 Br4 Cr4 N4 O8 P8 -","4","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103167","22.946","","14.728","","14.679","","90.02","","116.33","","89.94","","4446.09","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","{[(tpa)Ni(II)(?-OH)2Ni(II)(tpa)](ClO4)2].2MeOH}","","- C38 H46 Cl2 N8 Ni2 O10 -","- C38 Cl2 N8 Ni2 O12 -","- C152 Cl8 N32 Ni8 O48 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103168","23.468","","10.13","","18.911","","90","","126.34","","90","","3621.38","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","bis(benzonitrile-N)-tetrakis(μ^2^-trichloroacetato-O,O')di-copper(II)","","- C22 H10 Cl12 Cu2 N2 O8 -","- C22 Cl12 Cu2 N2 O8 -","- C88 Cl48 Cu8 N8 O32 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199498","2020-10-21","18:00:00",""
"2103169","20.103","","9.299","","20.023","","90.01","","116.92","","90.02","","3337.46","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Catena(bis((?2-thiocyanato-N,S)-2-methylpyridyl) cadmium(II)-catena(bis-((?2thiocyanato-N,S)-?-picolyl)cadmium(II))","","- C28 H28 Cd2 N8 S4 -","- C28 Cd2 N8 S4 -","- C112 Cd8 N32 S16 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103170","36.62","","5.498","","18.47","","89.98","","93.31","","90.01","","3712.49","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Tetrakis(hexylthio)tetrathiafulvalene","","- C30 H52 S8 -","- C30 S8 -","- C120 S32 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199498","2020-10-21","18:00:00",""
"2103171","25.815","","8.67","","19.42","","90.02","","99.5","","90.08","","4286.89","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","?2-2-Aminophenylthiolato)-(?2-hydrido)-decacarbonyl-tri-osmium","","- C16 H7 N O10 Os3 S -","- C16 N O10 Os3 S -","- C128 N8 O80 Os24 S8 -","8","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103172","14.223","","7.813","","13.813","","90.26","","111.26","","90","","1430.48","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","[Nd(?3-C3H5)3.(?-C4H8O2)]","","- C13 H23 Nd O2 -","- C13 Nd O2 -","- C52 Nd4 O8 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103173","23","","8.568","","18.991","","90.02","","114.36","","89.99","","3409.26","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis(5-chloro-o-(salicylideneaminomethyl)phenolato-O,O',N)manganese(IV) tetrahydrofuran solvate","","- C36 H36 Cl2 Mn N2 O6 -","- C36 Cl2 Mn N2 O6 -","- C144 Cl8 Mn4 N8 O24 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103174","12.99","","13.93","","20.11","","90.3","","94","","90.1","","3630","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C42 H35 Cl2 P2 Rh -","- C42 Cl2 P2 Rh -","- C168 Cl8 P8 Rh4 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103175","22.177","","13.638","","18.663","","89.98","","119.12","","90","","4931.16","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2,6-bis(salicylideneaminomethyl)-4-methylphenol and Hpz is pyrazole","","- C8 H16 N4 Ni4 O2 -","- C53 N8 Ni4 O7 -","- C212 N32 Ni16 O28 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103176","10.322","","17.864","","13.005","","90","","90.24","","90","","2398","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C27 H28 Ir N3 O4 -","- C27 Ir N3 O5 -","- C108 Ir4 N12 O20 -","4","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103177","15.571","","21.116","","23.187","","90","","90","","89.95","","7623.82","","","","","","","","","","","","","3","C 2 2 21","C 2c 2","20","","hexakis(2,3,6-tri-O-methyl)-alpha-cyclodextrin","","- C62 H110 O36 -","- C62 O35.5 -","- C248 O142 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","192027","2020-10-21","18:00:00",""
"2103178","7.246","","15.512","","23.838","","90","","90","","90.06","","2679.39","","","","","","","","","","","","","5","C 2 2 21","C 2c 2","20","","O-Methyl-neopyrrolomycin","","- C11 H6 Cl5 N O -","- C11 H6 Cl5 N O -","- C88 H48 Cl40 N8 O8 -","8","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199516","2020-10-21","18:00:00",""
"2103179","13.498","","8.834","","31.008","","90","","90","","89.97","","3697.44","","","","","","","","","","","","","6","C m c 21","C 2c -2","36","","(Hydrogen-tris(3,5-dimethylpyrazolyl)borate-N,N',N'')- (μ2-carbonato-O,O,O',O'')- di-copper(II)","","- C31 H44 B2 Cu2 N12 O3 -","- C31 H44 B2 Cu2 N12 O3 -","- C124 H176 B8 Cu8 N48 O12 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103180","17.639","","15.172","","8.187","","90","","90","","90","","2191","","","","","","","","","","","","","4","F m m 2","F 2 -2","42","","bis-[(h5-pentamethylcyclopentadienyl)-tetrahydroborato]-uranium(IV)","","- C20 H38 B2 U -","- C20 H38 B2 U -","- C80 H152 B8 U4 -","4","0.25","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","189213","2020-10-21","18:00:00",""
"2103181","5.8847","","5.8847","","5.8847","","104.09","","104.09","","104.09","","181.512","","","","","","","","","","","","","5","R 3 m :R","P 3* -2","160","","1,3,5-Triaza-7-phospha-adamantane-7-oxide","","- C6 H12 N3 O P -","- C6 H12 N3 O P -","- C6 H12 N3 O P -","1","0.166667","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199516","2020-10-21","18:00:00",""
"2103182","6.0482","","6.0482","","6.0482","","100.9","","100.9","","100.9","","207.455","","","","","","","","","","","","","5","R 3 m :R","P 3* -2","160","","1,3,5-Triaza-7-phospha-adamantane-7-sulfide","","- C6 H12 N3 P S -","- C6 H12 N3 P S -","- C6 H12 N3 P S -","1","0.166667","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199516","2020-10-21","18:00:00",""
"2103183","8.735","","8.732","","31.163","","90","","90.01","","119.99","","2058.69","","","","","","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","","","- H12 Li Mo3 Na3 O18 -","- Li Mo2 Na3 O14 -","- Li6 Mo12 Na18 O84 -","6","0.333333","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103184","15.533","","16.225","","7.932","","90","","89.97","","90","","1999.05","","","","","","","","","","","","","7","P c c n","-P 2ab 2ac","56","","Di-potassium trans-(dichloro-bis(glutarimidato)-palladium(II)) hydrate","","- C10 H21 Cl2 K2 N2 O8.5 Pd -","- C10 H22 Cl2 K2 N2 O9 Pd -","- C40 H88 Cl8 K8 N8 O36 Pd4 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103185","22.409","","22.409","","12.216","","90","","90","","89.99","","6134.43","","","","","","","","","","","","","4","I 41/a :2","-I 4ad","88","","μ-Hydroxy-cyclooctadien(1,5)-rhodium(I)-Dimer [(μ-OH)Rh(COD-1,5)]2","","- C16 H26 O2 Rh2 -","- C16 H26 O2 Rh2 -","- C256 H416 O32 Rh32 -","16","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103186","19.265","","19.265","","15.913","","90","","90","","90","","5905.95","","","","","","","","","","","","","6","I 41/a c d :2","-I 4bd 2c","142","","Catena-(tetrakis(μ2-1,4-diazoniabicyclo(2.2.2)octane-1,4-dipropianato) di-zinc(II) tetraperchlorate","","- C48 H80 Cl4 N8 O32 Zn2 -","- C48 H80 Cl4 N8 O48 Zn2 -","- C192 H320 Cl16 N32 O192 Zn8 -","4","0.125","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199519","2020-10-21","18:00:00",""
"2103187","5.816","","5.816","","13.747","","90","","90","","90","","465.004","","","","","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","Pyridine N-oxide","","- C5 H5 N O -","- C6 H6 N2 O2 -","- C24 H24 N8 O8 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","warnings","has coordinates","249446","2020-10-21","18:00:00",""
"2103188","9.591","","9.591","","13.431","","90","","90","","90","","1235.48","","","","","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","2,2'-(Methylenedioxy)-bis(phenyl-isocyanide)","","- C15 H10 N2 O2 -","- C15 H10 N2 O2 -","- C60 H40 N8 O8 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199471","2020-10-21","18:00:00",""
"2103189","13.6054","","13.6054","","13.6054","","90","","90","","90","","2518.45","","","","","","","","","","","","","7","P 21 3","P 2ac 2ab 3","198","","Bis[cis-cyclohexane tris(methylamine)zinc bis(trifluoromethyl-sulfonate) [(C6H9(NH2)3] Zn(CF3SO3)2","","- C14 H30 F6 N6 O6 S2 Zn -","- C14 H30 F6 N6 O6 S2 Zn -","- C56 H120 F24 N24 O24 S8 Zn4 -","4","0.333333","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103190","6.024","","6.024","","6.024","","105.94","","105.94","","105.94","","187.069","","","","","","","","","","","","","4","R 3 m :R","P 3* -2","160","","1,3,5-Triaza-7-phospha-adamantane","","- C6 H12 N3 P -","- C6 H12 N3 P -","- C6 H12 N3 P -","1","0.166667","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103191","22.59","","22.59","","15.97","","90","","90","","120","","7057.78","","","","","","","","","","","","","6","P 63/m","-P 6c","176","","trans-[Pt(CF3){N=C(Ph)OCH2CH2CH2}(PPh3)2]BF4. [PtC45.8H41F6.4NOBP2]Cl0.2","","?","- C47 F3 N O P2 Pt -","- C282 F18 N6 O6 P12 Pt6 -","6","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103192","15.53","","15.53","","12.529","","90","","90","","120","","2616.92","","","","","","","","","","","","","5","R -3 :H","-R 3","148","","Carbon tetrachloride-thiourea (1/3)","","- C4 H12 Cl4 N6 S3 -","- C4 Cl6 N3 S3 -","- C24 Cl36 N18 S18 -","6","0.333333","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103193","11.885","","11.885","","10.939","","90","","90","","120","","1338.16","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Adamantane-1,3-diol","","- C10 H16 O2 -","- C10 H16 O2 -","- C60 H96 O12 -","6","0.25","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2103194","10.393","","10.031","","8.089","","90","","90.66","","90","","843.24","","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","Bis(ethylenediammonium) hexachlororuthenate(III) monochloride monohydrate","","- C4 H22 Cl7 N4 O Ru -","- C4 H22 Cl7 N4 O Ru -","- C8 H44 Cl14 N8 O2 Ru2 -","2","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199498","2020-10-21","18:00:00",""
"2103195","8.293","","16.58","","13.465","","90","","90.29","","90","","1851.39","","","","","","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","","","- C6 H5 N Na O6.5 S -","- C6 H5 N Na O6.5 S -","- C48 H40 N8 Na8 O52 S8 -","8","2","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2103196","15.467","","8.541","","12.84","","90","","92.01","","90","","1695.17","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","catena-(bis(Tetramethylammonium) (hexa(?2-cyano)-di-iodo-tri-cadmium) tetrachloroethene clathrate) {n(C6Cd3I2N62-), 2n(C4H12N+), n(C2Cl4)}","","- C6 Cd3 I2 N6 -","- C32.08 Cd6 Cl8 I3.504 N16 -","- C32.08 Cd6 Cl8 I3.504 N16 -","","","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103197","10.059","","9.278","","10.428","","90","","117.12","","90","","866.216","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(cis-1,3-Cyclohexanediamine-N,N')-copper(ii) dinitrate","","- C12 H28 Cu N6 O6 -","- C12 H28 Cu N6 O6 -","- C24 H56 Cu2 N12 O12 -","2","0.25","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199781","2020-10-21","18:00:00",""
"2103198","17.305","","9.299","","10.297","","90","","93.7","","90","","1653.53","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Bis(?2-Carbonyl)-(?5-cyclopentadienyl)-(?5-pentamethyl-cyclopentadienyl) -cobalt-iridium","","- C17 H2 Co Ir O2 -","- C68 Co4 Ir4 O8 -","- C68 Co4 Ir4 O8 -","","","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103199","12.869","","7.378","","6.243","","90","","114.45","","90","","539.6","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Bis-guanidinium hexafluorotitanium","","- C2 H12 F6 N6 Ti -","- C2 H12 F6 N6 Ti -","- C4 H24 F12 N12 Ti2 -","2","0.25","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199516","2020-10-21","18:00:00",""
"2103200","13.26","","15.177","","15.764","","90","","110.97","","90","","2962.34","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","C60-fullerene 5,6,11,12-tetrahydro-5,12(1',2'):6,11(1'',2'') -dibenzenodibenzo(a,e)cyclo-octene benzene solvate","","- C106 H38 -","- C212 -","- C212 -","","","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103201","11.044","0.003","16.39","0.003","7.199","0.002","90","","103.8","0.02","90","","1265.5","0.6","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","catena-(Potassium cyanurate monohydrate)","","- C3 H4 K N3 O4 -","- C3 K N3 O4 -","- C24 K8 N24 O32 -","8","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199516","2020-10-21","18:00:00",""
"2103202","12.894","","18.666","","14.059","","90","","91.11","","90","","3383.08","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","tetrakis(dimethyldithiocarbamato)-tungsten(v) 7,7,8,8-tetracyanoquinodimethanide","","- C24 H28 N8 S8 W -","- C24 H28 N8 S8 W -","- C96 H112 N32 S32 W4 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103203","9.941","","14.48","","18.55","","90","","101.98","","90","","2612.04","","","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C22 H16 F6 N4 Ni O6 S2 -","- C22 F6 N4 Ni O6 S2 -","- C88 F24 N16 Ni4 O24 S8 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199498","2020-10-21","18:00:00",""
"2103204","30.834","","6.361","","17.283","","90","","123.26","","90","","2834.52","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(N,N'-Dibenzyl-N,N'-di(quinoline-2-methyl))-1,2-ethylenediamine","","- C36 H34 N4 -","- C36 N4 -","- C144 N16 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103205","16.632","","14.074","","16.872","","90","","92.98","","90","","3944.04","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Hexa-t-butyl 1,2,4,5-benzenehexacarboxylate","","- C36 H54 O12 -","- C36 H54 O12 -","- C144 H216 O48 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103206","9.208","","14.948","","16.233","","90","","90","","90","","2234.33","","","","","","","","","","","","","7","P n m a","-P 2ac 2n","62","","","","- Cl4 Fe H29 Mo3 N9 O S4 -","- Cl4 Fe H29 Mo3 N9 O S4 -","- Cl16 Fe4 H116 Mo12 N36 O4 S16 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2103208","15.412","","7.668","","13.038","","90","","90","","90","","1540.82","","","","","","","","","","","","","7","P n m a","-P 2ac 2n","62","","Pentacarbonyl(phenylisocyanide)rhenium Tetrafluoroborate","","- C12 H5 B F4 N O5 Re -","- C12 H5 B F4 N O5 Re -","- C48 H20 B4 F16 N4 O20 Re4 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103209","15.494","","12.229","","12.873","","90","","90","","90","","2439.13","","","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","Dichloro(6,13-(bis-2-hydroxyethyl)-6H,13H-tripyrido-[cd,fg,lm]- [1,2,4,7,9,10]heptaaza-pentadecine)iron(III) chloride","","- C23 H25 Cl3 Fe N7 O2 -","- C23 H25 Cl3 Fe N7 O2 -","- C92 H100 Cl12 Fe4 N28 O8 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103210","18.344","","10.544","","7.202","","90","","90","","90","","1393.01","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C8 H6 Fe2 O6 Se2 -","- C32 Fe8 O24 Se8 -","- C32 Fe8 O24 Se8 -","","","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103211","15.251","","15.251","","9.821","","90","","90","","90","","2284.3","","","","","","","","","","","","","3","P 42/m","-P 4c","84","","[Ni2(cyclam)2-p-xyl]ClO4.2H2O, (cyclam)2-p-xyl is ???'-bis(1,4,8,11- tetraazacyclotetradecan-6-yl)-p-xylene)","","?","- C28 N8 Ni2 -","- C56 N16 Ni4 -","2","0.25","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103212","11.522","","11.522","","7.933","","90","","90","","120","","912.061","","","","","","","","","","","","","6","P -3","-P 3","147","","","","- C12 H10 B Mn N6 O3 -","- C12 B Mn N6 O3 -","- C24 B2 Mn2 N12 O6 -","2","0.333333","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199499","2020-10-21","18:00:00",""
"2103213","11.464","","11.464","","8.091","","90","","90","","120","","920.885","","","","","","","","","","","","","6","P -3","-P 3","147","","","","- C12 H10 B N6 O3 Tc -","- C12 H13 B N6 O3 Tc -","- C24 H26 B2 N12 O6 Tc2 -","2","0.333333","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199499","2020-10-21","18:00:00",""
"2103214","15.447","","15.447","","23.026","","90","","90","","120","","4758.14","","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C27 H42 In N3 O9 -","- C27 In N3 O12 -","- C162 In6 N18 O72 -","6","0.333333","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103215","13.619","","13.619","","19.204","","90","","90","","120","","3084.7","","","","","","","","","","","","","7","P 63/m","-P 6c","176","","[Tris(ruthenium(III))(mu3-O)hexatris(mu-benzoate)tris(N-pyridine)] -(hexafluorophosphate)","","?","- C57 H45 F6 N3 O13 P Ru3 -","- C114 H90 F12 N6 O26 P2 Ru6 -","2","0.166667","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","191020","2020-10-21","18:00:00",""
"2103216","7.162","","6.32","","13.647","","90","","97.6","","90","","612.289","","","","","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","cis-transoid-cis-Cyclobuta(1,2-a;3,4-a')di-indene","","- C18 H16 -","- C18 H16 -","- C36 H32 -","2","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2103217","9.134","","12.078","","27.74","","90","","92.39","","90","","3057.63","","","","","","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C26 H51 O S3 Ta -","- C26 H51 O S3 Ta -","- C104 H204 O4 S12 Ta4 -","4","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103218","11.696","","10.45","","11.176","","90","","95.14","","90","","1360.47","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Tetra-t-butylbenzenetetracarboxylate","","- C26 H38 O8 -","- C26 O8 -","- C52 O16 -","2","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199498","2020-10-21","18:00:00",""
"2103219","21.173","","13.096","","10.826","","90","","102.07","","90","","2935.49","","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","N,N'-dibenzyl-4-methyl-4-azaheptane-1,7-diamine) (dimethylformamide)(BF4)2","","- C24 H38 B2 F8 N4 O Pd -","- C24 B2 F8 N4 O Pd -","- C96 B8 F32 N16 O4 Pd4 -","4","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103220","5.897","","10.578","","10.895","","90","","92.83","","90","","678.785","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(2-(dimethylphosphino)ethane-1-thiolato)Ni(II)","","- C8 H20 Ni P2 S2 -","- C8 H20 Ni P2 S2 -","- C16 H40 Ni2 P4 S4 -","2","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103221","18.377","","7.563","","15.642","","90","","92.923","","90","","2171.18","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H30 N2 O11 Sn2 -","- C14 N2 O11 Sn2 -","- C56 N8 O44 Sn8 -","4","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199499","2020-10-21","18:00:00",""
"2103222","11.336","","16.871","","7.287","","90","","80.748","","90","","1375.51","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","6-Methyl-4-(morpholinomethyl)-2H-1-benzothiopyran-2-one","","- C15 H17 N O2 S -","- C15 H17 N O2 S -","- C60 H68 N4 O8 S4 -","4","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103223","16.763","","14.188","","14.275","","90","","90","","90","","3395.07","","","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","(μ2-α,α'-bis((Di-2-pyridyl)methylamino)-m-xylene)-bis(μ2-hydroxo)- (μ2-perchlorato-O,O')-di-copper(ii) perchlorate monohydrate","","- C30 H28 Cl2 Cu2 N6 O11 -","- C30 H28 Cl2 Cu2 N6 O11 -","- C120 H112 Cl8 Cu8 N24 O44 -","4","0.5","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199518","2020-10-21","18:00:00",""
"2103224","9.738","","23.63","","13.584","","90","","90","","90","","3125.8","","","","","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","Trichloro-bis(3-methylimidazole-2-thione-S)Sb(III)","","- C8 H12 Cl3 N4 S2 Sb -","- C8 Cl3 N4 S2 Sb -","- C64 Cl24 N32 S16 Sb8 -","8","1","BM0047","Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.","Some 60 new space-group corrections","Acta Crystallographica Section B","2002","58","1","62","77","10.1107/S0108768101017128","","","","","","","","","","","","","","","","","","","","","has coordinates","199499","2020-10-21","18:00:00",""
"2103225","10.043","0.003","17.131","0.004","12.299","0.004","90","","107.95","0.03","90","","2013","1.1","85","0.1","85","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N,4-Dinitroaniline-sulpholane complex","","- C16 H18 N6 O10 S -","- C16 H18 N6 O10 S -","- C64 H72 N24 O40 S4 -","4","1","LC0040","Zaleski, J.; Daszkiewicz, Z.; Kyzioł, J. B.","Structure of <i>N</i>,4-dinitroaniline and its complex with sulfolane at 85K; on the proton donor‒acceptor affinity of the primary nitramine (HNNO~2~) group","Acta Crystallographica Section B","2002","58","1","109","115","10.1107/S0108768101016548","","","0.71073","MoKα","","0.0704","0.053","","","0.1567","0.165","","","","","","1.187","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103226","6.947","0.001","7.773","0.002","13.836","0.003","84.25","0.03","79.77","0.03","81.27","0.03","724.7","0.3","85","0.1","85","0.1","","","","","","","","4","P -1","-P 1","2","","N,4-Dinitroaniline","","- C6 H5 N3 O4 -","- C6 H5 N3 O4 -","- C24 H20 N12 O16 -","4","2","LC0040","Zaleski, J.; Daszkiewicz, Z.; Kyzioł, J. B.","Structure of <i>N</i>,4-dinitroaniline and its complex with sulfolane at 85K; on the proton donor‒acceptor affinity of the primary nitramine (HNNO~2~) group","Acta Crystallographica Section B","2002","58","1","109","115","10.1107/S0108768101016548","","","0.71073","MoKα","","0.0349","0.0313","","","0.0874","0.0899","","","","","","1.052","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103227","5.0825","0.0001","13.0448","0.0003","20.5648","0.0006","90","","92.7786","0.0009","90","","1361.85","0.06","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","N-(4'-Iodophenylsulfonyl)-4-nitroaniline","","- C12 H9 I N2 O4 S -","- C12 H9 I N2 O4 S -","- C48 H36 I4 N8 O16 S4 -","4","1","NA0127","Kelly, Craig J.; Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher","Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","1","94","108","10.1107/S0108768101016858","","","0.71073","MoKα","","0.0436","0.0367","","","0.0915","0.096","","","","","","1.037","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103228","5.0246","0.0001","13.0735","0.0004","20.884","0.0006","90","","96.835","0.0013","90","","1362.1","0.06","150","2","150","2","","","","","","","","6","C 1 c 1","C -2yc","9","","N-(4'-Nitrophenylsulfonyl)-4-iodoaniline","","- C12 H9 I N2 O4 S -","- C12 H9 I N2 O4 S -","- C48 H36 I4 N8 O16 S4 -","4","1","NA0127","Kelly, Craig J.; Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher","Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","1","94","108","10.1107/S0108768101016858","","","0.71073","MoKα","","0.0304","0.0279","","","0.0716","0.0836","","","","","","1.118","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103229","18.1057","0.0004","11.3671","0.0003","11.1174","0.0003","90","","113.272","0.0016","90","","2101.91","0.1","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","N,N-Bis(3'-nitrophenylsulfonyl)-4-iodoaniline","","- C18 H12 I N3 O8 S2 -","- C18 H12 I N3 O8 S2 -","- C72 H48 I4 N12 O32 S8 -","4","0.5","NA0127","Kelly, Craig J.; Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher","Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","1","94","108","10.1107/S0108768101016858","","","0.71073","MoKα","","0.0298","0.026","","","0.0634","0.0653","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103230","7.6482","0.0002","8.4274","0.0003","10.879","0.0003","88.8029","0.0012","75.8302","0.0012","83.5777","0.0011","675.58","0.04","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","N-(4'-Iodophenylsulfonyl)-3-nitroaniline","","- C12 H9 I N2 O4 S -","- C12 H9 I N2 O4 S -","- C24 H18 I2 N4 O8 S2 -","2","1","NA0127","Kelly, Craig J.; Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher","Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","1","94","108","10.1107/S0108768101016858","","","0.71073","MoKα","","0.0401","0.0329","","","0.0764","0.0796","","","","","","1.041","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103231","5.4333","0.0002","10.9336","0.0005","12.5713","0.0007","95.5668","0.0018","93.0809","0.0017","101.423","0.0017","726.52","0.06","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","N-(4'-Iodophenylsulfonyl)-4-methyl-2-nitroaniline","","- C13 H11 I N2 O4 S -","- C13 H11 I N2 O4 S -","- C26 H22 I2 N4 O8 S2 -","2","1","NA0127","Kelly, Craig J.; Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher","Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","1","94","108","10.1107/S0108768101016858","","","0.71073","MoKα","","0.0393","0.032","","","0.0744","0.0818","","","","","","1.078","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103232","8.1228","0.0002","13.0723","0.0002","14.4738","0.0003","113.471","0.0011","100.718","0.0009","97.3706","0.001","1349.76","0.05","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","N-(4'-Iodophenylsulfonyl)-2-nitroaniline","","- C12 H9 I N2 O4 S -","- C12 H9 I N2 O4 S -","- C48 H36 I4 N8 O16 S4 -","4","2","NA0127","Kelly, Craig J.; Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher","Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","1","94","108","10.1107/S0108768101016858","","","0.71073","MoKα","","0.0506","0.0434","","","0.1136","0.1195","","","","","","0.996","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103233","11.497","0.0004","10.6563","0.0004","11.9407","0.0004","90","","92.208","0.0017","90","","1461.83","0.09","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis-(2-naphthoato)-1,4,8,11-tetraazacyclotetradecanenickel(II)","","- C32 H38 N4 Ni O4 -","- C32 H38 N4 Ni O4 -","- C64 H76 N8 Ni2 O8 -","2","0.5","NA0129","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","[Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions","Acta Crystallographica Section B","2002","58","1","78","93","10.1107/S010876810101850X","","","0.71073","MoKα","","0.0363","0.0297","","","0.0725","0.0765","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103234","7.7663","0.0003","9.7845","0.0006","10.4026","0.0007","99.826","0.002","97.966","0.002","108.388","0.002","723.3","0.07","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Bis-(3,5-dinitrobenzoato)-1,4,8,11-tetraazacyclotetradecanenickel(II)","","- C24 H30 N8 Ni O12 -","- C24 H30 N8 Ni O12 -","- C24 H30 N8 Ni O12 -","1","0.5","NA0129","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","[Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions","Acta Crystallographica Section B","2002","58","1","78","93","10.1107/S010876810101850X","","","0.71073","MoKα","","0.0578","0.0421","","","0.0887","0.0968","","","","","","1.055","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103235","12.8106","0.0003","8.4187","0.0002","12.8397","0.0004","90","","114.254","0.001","90","","1262.51","0.06","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis-(4-nitrobenzoato)-1,4,8,11-tetraazacyclotetradecanenickel(II)","","- C24 H32 N6 Ni O8 -","- C24 H32 N6 Ni O8 -","- C48 H64 N12 Ni2 O16 -","2","0.5","NA0129","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","[Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions","Acta Crystallographica Section B","2002","58","1","78","93","10.1107/S010876810101850X","","","0.71073","MoKα","","0.0394","0.0303","","","0.075","0.0797","","","","","","1.038","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103236","8.518","0.0003","13.2496","0.0005","10.772","0.0004","90","","101.161","0.002","90","","1192.74","0.08","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis-(3-hydroxybenzoato)-1,4,8,11-tetraazacyclotetradecanenickel(II)","","- C24 H34 N4 Ni O6 -","- C24 H34 N4 Ni O6 -","- C48 H68 N8 Ni2 O12 -","2","0.5","NA0129","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","[Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions","Acta Crystallographica Section B","2002","58","1","78","93","10.1107/S010876810101850X","","","0.71073","MoKα","","0.0467","0.0319","","","0.0702","0.0759","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103237","18.443","0.0004","8.4149","0.0002","16.8262","0.0004","90","","107.877","0.0014","90","","2485.27","0.1","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis-(4-aminobenzoato)-1,4,8,11-tetraazacyclotetradecanenickel(II)","","- C24 H36 N6 Ni O4 -","- C24 H36 N6 Ni O4 -","- C96 H144 N24 Ni4 O16 -","4","0.5","NA0129","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","[Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions","Acta Crystallographica Section B","2002","58","1","78","93","10.1107/S010876810101850X","","","0.71073","MoKα","","0.0366","0.0283","","","0.0696","0.0738","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103238","18.4057","0.0008","9.6927","0.0004","13.4648","0.0005","90","","96.724","0.002","90","","2385.61","0.17","150","2","150","2","","","","","","","","5","C 1 c 1","C -2yc","9","","[Aqua-(5-hydroxyisophthalato)-1,4,8,11- tetraazacyclotetradecanenickel(II)] tetrahydrate","","- C18 H38 N4 Ni O10 -","- C18 H38 N4 Ni O10 -","- C72 H152 N16 Ni4 O40 -","4","1","NA0129","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","[Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions","Acta Crystallographica Section B","2002","58","1","78","93","10.1107/S010876810101850X","","","0.71073","MoKα","","0.0397","0.0344","","","0.0782","0.0817","","","","","","1.031","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103239","16.2155","0.0004","16.0404","0.0006","8.8937","0.0003","90","","118.49","0.0016","90","","2033.14","0.12","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-poly[terephthalato-1,4,8,11- -tetraazacyclotetradecanenickel(II)] monohydrate","","- C18 H30 N4 Ni O5 -","- C18 H30 N4 Ni O5 -","- C72 H120 N16 Ni4 O20 -","4","0.5","NA0129","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","[Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions","Acta Crystallographica Section B","2002","58","1","78","93","10.1107/S010876810101850X","","","0.71073","MoKα","","0.0888","0.0515","","","0.1155","0.1471","","","","","","1.067","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103240","10.8295","0.0003","16.9416","0.0005","14.9596","0.0005","90","","93.626","0.0013","90","","2739.13","0.14","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C40 H79.72 Cl2 N12 Ni3 O18.86 -","- C40 H78 Cl2 N12 Ni3 O18.86 -","- C80 H156 Cl4 N24 Ni6 O37.72 -","2","0.5","NA0129","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","[Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions","Acta Crystallographica Section B","2002","58","1","78","93","10.1107/S010876810101850X","","","0.71073","MoKα","","0.0437","0.0342","","","0.0841","0.0904","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103241","17.418","0.003","12.015","0.002","19.841","0.003","90","","95.59","0.02","90","","4132.5","1.2","293","1","293","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-chloro-2'-hydroxybiphenyl","4-chloro-2'-biphenylol","","- C12 H9 Cl O -","- C12 H9 Cl O -","- C192 H144 Cl16 O16 -","16","4","NS0006","Lehmler, Hans-Joachim; Robertson, Larry W.; Parkin, Sean; Brock, Carolyn Pratt","Z' = 4 structure without obvious pseudosymmetry: implications for the formation of solid-state compounds","Acta Crystallographica, Section B: Structural Science","2002","58","1","140","147","10.1107/s0108768101018043","","","0.71073","MoKα","","0.113","0.049","","","0.097","0.112","","","","","","1.16","","","","has coordinates,has Fobs","210949","2020-10-21","18:00:00",""
"2103242","17.211","0.003","11.962","0.002","19.621","0.003","90","","95.95","0.02","90","","4017.8","1.2","142","1","142","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-chloro-2'-hydroxybiphenyl","4-chloro-2'-biphenylol","","- C12 H9 Cl O -","- C12 H9 Cl O -","- C192 H144 Cl16 O16 -","16","4","NS0006","Lehmler, Hans-Joachim; Robertson, Larry W.; Parkin, Sean; Brock, Carolyn Pratt","Z' = 4 structure without obvious pseudosymmetry: implications for the formation of solid-state compounds","Acta Crystallographica, Section B: Structural Science","2002","58","1","140","147","10.1107/s0108768101018043","","","0.71073","MoKα","","0.097","0.045","","","0.068","0.08","","","","","","0.99","","","","has coordinates,has Fobs","210949","2020-10-21","18:00:00",""
"2103243","9.92009","0.00007","14.5103","0.0001","9.13585","0.00007","90.4769","0.0004","111.672","0.0004","89.9877","0.0006","1222.04","0.016","295","","295","","","","","","","","","4","P -1","-P 1","2","tetrakis(trimethylstannyl)silane)","","","- C12 H36 Si Sn4 -","- C18 H54 Si Sn4 -","- C36 H108 Si2 Sn8 -","2","1","OS0078","Dinnebier, Robert E.; Bernatowicz, Piotr; Helluy, Xavier; Sebald, Angelika; Wunschel, Markus; Fitch, Andy; van Smaalen, Sander","Structure of compounds <i>E</i>(SnMe~3~)~4~ (<i>E</i> = Si, Ge) as seen by high-resolution X-ray powder diffraction and solid-state NMR","Acta Crystallographica Section B","2002","58","1","52","61","10.1107/S0108768101016688","","","0.491213","synchrotron","","","","","","","","","","1.558","","","","","","","has coordinates","189073","2020-10-21","18:00:00",""
"2103244","9.94457","0.00005","14.52927","0.00008","9.16021","0.00005","90.5339","0.0003","111.731","0.0003","90.0049","0.0004","1229.41","0.012","295","","295","","","","","","","","","4","P -1","-P 1","2","tetrakis(trimethylstannyl)germane)","","","- C12 H36 Ge Sn4 -","- C18 H54 Ge Sn4 -","- C36 H108 Ge2 Sn8 -","2","1","OS0078","Dinnebier, Robert E.; Bernatowicz, Piotr; Helluy, Xavier; Sebald, Angelika; Wunschel, Markus; Fitch, Andy; van Smaalen, Sander","Structure of compounds <i>E</i>(SnMe~3~)~4~ (<i>E</i> = Si, Ge) as seen by high-resolution X-ray powder diffraction and solid-state NMR","Acta Crystallographica Section B","2002","58","1","52","61","10.1107/S0108768101016688","","","0.491213","synchrotron","","","","","","","","","","0.869","","","","","","","has coordinates","189073","2020-10-21","18:00:00",""
"2103245","10.211","0.003","10.211","0.003","5.3064","0.001","90","0.001","90","0.001","90","0.001","553.3","0.2","295","","","","","","","","","","","1","P -4 21 m","P -4 2ab","113","","","","- Ta -","- Ta -","- Ta30 -","30","3.75","OS0079","Arakcheeva, Alla; Chapuis, Gervais; Grinevitch, Vladimir","The self-hosting structure of β-Ta","Acta Crystallographica Section B","2002","58","1","1","7","10.1107/S0108768101017918","","","0.71069","MoKα","","0.1663","0.0566","","","0.0258","0.0298","","","","3.64","3.64","3.88","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103246","6.234","0.001","10.934","0.002","16.974","0.002","84.98","0.01","81.29","0.02","77.1","0.02","1113.1","0.3","","","293","2","","","","","","","","4","P -1","-P 1","2","DHPC.26X","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 2,6-xylidine","","- C26 H31 N O2 -","- C26.035 H31 N O2 -","- C52.07 H62 N2 O4 -","2","1","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.7107","MoKα","","0.1072","0.0557","","","0.137","0.1849","","","","","","1.091","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103247","7.8594","0.0003","10.015","0.001","17.169","0.001","78.909","0.002","85.161","0.001","71.238","0.001","1255.33","0.15","173","2","173","2","","","","","","","","4","P -1","-P 1","2","DHPC.26X","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 2,6-xylidine","","- C30 H36.5 N1.5 O2 -","- C30 H31 N1.5 O2 -","- C60 H62 N3 O4 -","2","1","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.71069","MoKα","","0.1128","0.056","","","0.1269","0.1487","","","","","","1.038","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2103248","7.885","0.001","10.026","0.001","43.761","0.003","94.661","0.001","91.539","0.002","109.02","0.01","3254.6","0.6","","","173","2","","","","","","","","4","P -1","-P 1","2","DHPC.2.5(26X)","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 2,3-xylidine","","- C38 H47.5 N2.5 O2 -","- C38 H47.5 N2.5 O2 -","- C152 H190 N10 O8 -","4","2","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.71069","MoKα","","0.2239","0.1885","","","0.5312","0.5647","","","","","","2.5","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103249","9.807","0.001","25.464","0.002","29.842","0.003","90","","98.28","0.01","90","","7374.6","1.2","","","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DHPC.3(26X)","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 2,6-xylidine","","- C42 H53 N3 O2 -","- C42 H53 N3 O2 -","- C336 H424 N24 O16 -","8","2","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.71069","MoKα","","0.1499","0.0862","","","0.1995","0.2338","","","","","","1.059","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103250","18.1704","0.001","12.2744","0.001","16.2036","0.001","90","","95.3","0.03","90","","3598.5","0.5","","","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","DHPC.0.5(23X)","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 2,3-xylidine","","- C22 H25.5 N0.5 O2 -","- C22 H25.5 N0.5 O2 -","- C176 H204 N4 O16 -","8","1","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.71069","MoKα","","0.0508","0.0349","","","0.0826","0.0904","","","","","","1.052","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2103251","6.3593","0.0003","10.8368","0.0005","21.7366","0.0011","93.429","0.003","91.1","0.003","106.912","0.003","1429.57","0.12","","","173","2","","","","","","","","4","P -1","-P 1","2","DHPC.2(23X)","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 2,3-xylidine","","- C34 H42 N2 O2 -","- C34 H42 N2 O2 -","- C68 H84 N4 O4 -","2","1","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.71069","MoKα","","0.0694","0.0448","","","0.1069","0.12","","","","","","1.027","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103252","10.8979","0.0005","12.5017","0.0007","15.1701","0.0007","106.51","0.004","99.895","0.003","102.559","0.002","1872.93","0.17","","","173","2","","","","","","","","4","P -1","-P 1","2","DHPC.0.5(34X).water","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 3,4-xylidine, water","","- C22 H27.5 N0.5 O3 -","- C22 H27.5 N0.5 O3 -","- C88 H110 N2 O12 -","4","2","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.71069","MoKα","","0.1311","0.0654","","","0.1232","0.1487","","","","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103253","34.965","0.001","6.2546","0.0003","20.2035","0.0008","90","","101.577","0.001","90","","4328.5","0.3","","","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","DHPC.34X","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 3,4-xylidine","","- C26 H31 N O2 -","- C26 H31 N O2 -","- C208 H248 N8 O16 -","8","1","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.71069","MoKα","","0.1468","0.1043","","","0.2539","0.2823","","","","","","1.157","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103254","6.327","0.001","10.72","0.002","16.92","0.004","96.481","0.015","100.094","0.017","99.827","0.014","1101.1","0.4","","","293","2","","","","","","","","4","P -1","-P 1","2","DHPC.35X","1,1'-bis-(4-hydroxyphenyl)cyclohexane and 3,5-xylidine","","- C26 H31 N O2 -","- C26 H31 N O2 -","- C52 H62 N2 O4 -","2","1","AN0588","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of a diol host with xylidines: controlled stoichiometries","Acta Crystallographica Section B","2002","58","2","251","259","10.1107/S010876810101881X","","","0.71069","MoKα","","0.1351","0.0439","","","0.0927","0.1374","","","","","","1.109","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103255","27.565","0.01","38.624","0.016","10.748","0.004","93.49","0.03","90.9","0.03","117.15","0.03","10151","7","310","2","310","2","","","","","","","","3","P 1","P 1","1","cholestrol","","","- C27 H46 O -","- C27 H46 O -","- C432 H736 O16 -","16","16","BK0099","Hsu, Leh-Yeh; Kampf, Jeff W.; Nordman, Christer E.","Structure and pseudosymmetry of cholesterol at 310K","Acta Crystallographica Section B","2002","58","2","260","264","10.1107/S0108768101018729","","","0.71073","MoKα(CCD),CuKα(Pbar)","","0.068","0.0637","","","0.0943","0.0955","","","","","","1.993","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103256","23.4782","","23.4857","","5.5171","","90","","90","","90","","3042.14","","293","","","","","","","","","","","4","C 2 2 2","C 2 2","21","","","","- Bi Co2 O8.25 Sr3 -","- Bi Co2 O7.5 Sr3 -","- Bi16 Co32 O120 Sr48 -","16","2","CK0008","Perez, O.; Masset, A. C.; Leligny, H.; Baldinozzi, G.; Pelloquin, D.; Dutheil, M.","Single-crystal study of the <i>m</i> = 2 tubular cobalt oxide, Bi~4~Sr~12~Co~8~O~30{-~δ}","Acta Crystallographica Section B","2002","58","2","191","197","10.1107/S0108768101018444","","","0.7107","MoKα","","0.0592","0.0592","","","0.049","0.049","","","","2.66","2.66","2.66","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103257","3.3065","","5.7972","","22.9555","","90","","90","","90","","440.021","","","","","","","","","","","","","3","","","","","","","- La1.14 Nb S3.14 -","","","4","","CK0009","Jobst, Andreas; van Smaalen, Sander","Intersubsystem chemical bonds in the misfit layer compounds (LaS)~1.13~TaS~2~ and (LaS)~1.14~NbS~2~","Acta Crystallographica Section B","2002","58","2","179","190","10.1107/S0108768101019280","","","0.71073","MoKα","","0.091","0.0481","","0.0858","0.0804","","","","2.84","2.28","2.28","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103258","3.2923","0.0001","5.7776","0.0002","23.013","0.002","90","","90","","90","","437.74","0.04","","","","","","","","","","","","3","","","","","","","- La1.13 S3.13 Ta -","","","4","","CK0009","Jobst, Andreas; van Smaalen, Sander","Intersubsystem chemical bonds in the misfit layer compounds (LaS)~1.13~TaS~2~ and (LaS)~1.14~NbS~2~","Acta Crystallographica Section B","2002","58","2","179","190","10.1107/S0108768101019280","","","0.71073","MoKα","","0.0722","0.036","","0.072","0.0677","","","","2.48","1.91","1.91","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103259","5.253","0.001","26.748","0.005","15.621","0.003","90","","90","","90","","2194.9","0.7","293","2","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid diamide","","- C22 H24 N2 O8 -","- C22 H24 N2 O8 -","- C88 H96 N8 O32 -","4","0.5","NA0128","Rychlewska, Urszula; Warżajtis, Beata","Isostructuralism in a series of methylester/methylamide derivatives of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyl tartaric acid; inclusion properties and guest-dependent homeotypism of the crystals of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid diamide","Acta Crystallographica Section B","2002","58","2","265","271","10.1107/S0108768101019334","","","1.54178","CuKα","","0.0811","0.0485","","","0.1272","0.1392","","","","","","1.062","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103260","10.282","0.002","18.024","0.004","5.136","0.001","90","","90","","90","","951.8","0.3","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid N,N'-dimethyldiamide","","- C20 H20 N2 O6 -","- C20 H20 N2 O6 -","- C40 H40 N4 O12 -","2","0.5","NA0128","Rychlewska, Urszula; Warżajtis, Beata","Isostructuralism in a series of methylester/methylamide derivatives of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyl tartaric acid; inclusion properties and guest-dependent homeotypism of the crystals of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid diamide","Acta Crystallographica Section B","2002","58","2","265","271","10.1107/S0108768101019334","","","0.71073","MoKα","","0.0813","0.0452","","","0.1253","0.135","","","","","","1.083","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103261","27.898","0.006","5.145","0.001","15.648","0.003","90","","93.49","0.03","90","","2241.9","0.8","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid diamide","","- C23 H21 N3 O6 -","- C23 H21 N3 O6 -","- C92 H84 N12 O24 -","4","1","NA0128","Rychlewska, Urszula; Warżajtis, Beata","Isostructuralism in a series of methylester/methylamide derivatives of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyl tartaric acid; inclusion properties and guest-dependent homeotypism of the crystals of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid diamide","Acta Crystallographica Section B","2002","58","2","265","271","10.1107/S0108768101019334","","","1.54178","CuKα","","0.1384","0.0459","","","0.1074","0.1389","","","","","","1.002","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103262","9.462","0.001","17.653","0.003","5.662","0.001","90","","90","","90","","945.7","0.3","293","2","293","2","","","","","","","","3","P 21 21 2","P 2 2ab","18","","Dimethyl (R,R)-(-)-O,O'-Dibenzoyltartrate","","- C20 H18 O8 -","- C20 H18 O8 -","- C40 H36 O16 -","2","0.5","NA0128","Rychlewska, Urszula; Warżajtis, Beata","Isostructuralism in a series of methylester/methylamide derivatives of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyl tartaric acid; inclusion properties and guest-dependent homeotypism of the crystals of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid diamide","Acta Crystallographica Section B","2002","58","2","265","271","10.1107/S0108768101019334","","","1.54178","CuKα","","0.0265","0.0252","","","0.0703","0.0718","","","","","","1.146","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103263","9.898","0.002","17.756","0.004","5.264","0.001","90","","90","","90","","925.1","0.3","160","2","160","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N-methylamide) monomethylester","","- C20 H19 N O7 -","- C20 H19 N O7 -","- C40 H38 N2 O14 -","2","0.5","NA0128","Rychlewska, Urszula; Warżajtis, Beata","Isostructuralism in a series of methylester/methylamide derivatives of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyl tartaric acid; inclusion properties and guest-dependent homeotypism of the crystals of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid diamide","Acta Crystallographica Section B","2002","58","2","265","271","10.1107/S0108768101019334","","","0.71073","MoKα","","0.0837","0.0832","","","0.1677","0.1679","","","","","","1.135","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103264","8.878","0.0011","9.613","0.0013","10.102","0.0013","73.665","0.007","66.433","0.008","79.141","0.006","755.51","0.18","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","1,2-Bis-(4'-pyridyl)ethene‒racemic tartaric acid (1/1)","","- C16 H16 N2 O6 -","- C16 H15.745 N2 O6 -","- C32 H31.49 N4 O12 -","2","1","NA0130","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines","Acta Crystallographica Section B","2002","58","2","272","288","10.1107/S0108768101019632","","","0.71073","MoKα","","0.0917","0.0523","","","0.1237","0.1442","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103265","8.6195","0.0003","9.5654","0.0004","9.8727","0.0004","103.162","0.0018","109.912","0.0018","90.262","0.003","742.22","0.05","150","2","150","2","","","","","","","","4","P 1","P 1","1","","1,2-Bis-(4'-pyridyl)ethene‒(2R,3R)-tartaric acid (1/)","","- C32 H32 N4 O12 -","- C32 H32 N4 O12 -","- C32 H32 N4 O12 -","1","1","NA0130","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines","Acta Crystallographica Section B","2002","58","2","272","288","10.1107/S0108768101019632","","","0.71073","MoKα","","0.1086","0.0491","","","0.111","0.1382","","","","","","0.972","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103266","4.7847","0.0002","10.2505","0.0005","13.8412","0.0008","99.434","0.002","91.252","0.002","96.163","0.002","665.26","0.06","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","4,4'-Bipyridyl‒racemic tartaric acid (1/1)","","- C14 H14 N2 O6 -","- C14 H14 N2 O6 -","- C28 H28 N4 O12 -","2","1","NA0130","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines","Acta Crystallographica Section B","2002","58","2","272","288","10.1107/S0108768101019632","","","0.71073","MoKα","","0.0921","0.0475","","","0.1133","0.1338","","","","","","0.983","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103267","10.443","0.0013","4.4665","0.0006","14.11","0.002","90","","92.954","0.005","90","","657.27","0.15","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","4,4'-Bipyridyl‒(2R,3R)-tartaric acid (1/1)","","- C14 H14 N2 O6 -","- C14 H14 N2 O6 -","- C28 H28 N4 O12 -","2","1","NA0130","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines","Acta Crystallographica Section B","2002","58","2","272","288","10.1107/S0108768101019632","","","0.71073","MoKα","","0.0774","0.0479","","","0.1073","0.1236","","","","","","1.031","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103268","6.4043","0.0003","9.086","0.0005","9.3734","0.0004","90","","109.006","0.003","90","","515.7","0.04","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Piperazine‒(2R,3R)-tartaric acid (1/1)","","- C8 H16 N2 O6 -","- C8 H16 N2 O6 -","- C16 H32 N4 O12 -","2","1","NA0130","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines","Acta Crystallographica Section B","2002","58","2","272","288","10.1107/S0108768101019632","","","0.71073","MoKα","","0.0471","0.0369","","","0.0837","0.0883","","","","","","1.034","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103269","6.5439","0.0003","15.7915","0.0008","7.5357","0.0004","90","","94.484","0.002","90","","776.34","0.07","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Piperazine‒racemic tartaric acid (1/2)","","- C12 H22 N2 O12 -","- C12 H22 N2 O12 -","- C24 H44 N4 O24 -","2","0.5","NA0130","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines","Acta Crystallographica Section B","2002","58","2","272","288","10.1107/S0108768101019632","","","0.71073","MoKα","","0.0729","0.0429","","","0.1131","0.1444","","","","","","1.104","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103270","7.324","0.0001","15.9935","0.0003","7.5149","0.0001","90","","94.405","0.0011","90","","877.67","0.02","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,4-Diazabicyclo[2.2.2]octane‒racemic tartaric acid (1/2)","","- C14 H24 N2 O12 -","- C14 H24 N2 O12 -","- C28 H48 N4 O24 -","2","0.5","NA0130","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines","Acta Crystallographica Section B","2002","58","2","272","288","10.1107/S0108768101019632","","","0.71073","MoKα","","0.0428","0.036","","","0.0894","0.094","","","","","","1.057","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103271","8.8886","0.0001","10.0973","0.0004","45.2601","0.0007","90","","90","","90","","4062.13","0.18","150","2","150","12","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1,4-Diazabicyclo[2.2.2]octane‒(2R,3R)-tartaric acid (3/4)","","- C34 H60 N6 O24 -","- C34 H60 N6 O24 -","- C136 H240 N24 O96 -","4","1","NA0130","Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines","Acta Crystallographica Section B","2002","58","2","272","288","10.1107/S0108768101019632","","","0.71073","MoKα","","0.0794","0.0412","","","0.0803","0.0929","","","","","","1.015","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103272","7.1298","0.0002","30.7247","0.0013","6.8691","0.0002","90","","90","","90","","1504.75","0.09","120","2","120","2","","","","","","","","5","P n a 21","P 2c -2n","33","","N,N'-Dithiodiphthalimide","","- C16 H8 N2 O4 S2 -","- C16 H8 N2 O4 S2 -","- C64 H32 N8 O16 S8 -","4","1","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0753","0.0446","","","0.0822","0.0998","","","","","","1.058","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103273","13.5052","0.0002","7.874","0.0001","29.205","0.0005","90","","98.964","0.0005","90","","3067.73","0.08","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N,N'-Dithiodiphthalimide","","- C16 H8 N2 O4 S2 -","- C16 H8 N2 O4 S2 -","- C128 H64 N16 O32 S16 -","8","2","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0605","0.0411","","","0.1071","0.1202","","","","","","1.042","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103274","22.5545","0.0009","4.8545","0.0002","16.7095","0.0014","90","","102.467","0.0017","90","","1786.4","0.18","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N,N'-Dithiodiphthalimide‒nitromethane solvate (1/1)","","- C17 H11 N3 O6 S2 -","- C17 H11 N3 O6 S2 -","- C68 H44 N12 O24 S8 -","4","1","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0475","0.0367","","","0.0867","0.0926","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103275","7.6257","0.001","10.3369","0.0002","11.6392","0.0002","81.544","0.0008","77.86","0.0008","78.848","0.0013","874.59","0.12","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","N,N'-Dithiodiphthalimide hemi(chlorobenzene) solvate","","- C19 H10.5 Cl0.5 N2 O4 S2 -","- C19 H10.5 Cl0.5 N2 O4 S2 -","- C38 H21 Cl N4 O8 S4 -","2","1","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0419","0.0381","","","0.106","0.1084","","","","","","1.127","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103276","13.76","0.0004","16.4924","0.0004","16.045","0.0005","90","","92.951","0.001","90","","3636.35","0.18","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N,N'-Dithiodiphthalimide ethylbenzene/water solvate","","- C19.652 H12.652 N2 O4.043 S2 -","- C19.652 H12.652 N2 O4.0435 S2 -","- C157.216 H101.216 N16 O32.348 S16 -","8","2","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0755","0.0464","","","0.1152","0.1291","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103277","14.418","0.0006","16.0502","0.0007","7.6616","0.0003","90","","93.369","0.002","90","","1769.92","0.13","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N,N'-Dithiophthalimide","","- C16 H8 N2 O4 S2 -","- C16 H8 N2 O4 S2 -","- C64 H32 N8 O16 S8 -","4","0.5","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0596","0.043","","","0.121","0.1268","","","","","","1.063","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103278","14.3752","0.0005","15.9349","0.001","7.631","0.01","90","","93.845","0.002","90","","1744","2","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N,N'-Dithiodiphthalimide","","- C16 H8 N2 O4 S2 -","- C16 H8 N2 O4 S2 -","- C64 H32 N8 O16 S8 -","4","0.5","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0798","0.054","","","0.1416","0.1538","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103279","14.2629","0.0005","16.1851","0.0004","7.7835","0.0002","90","","94.3917","0.0009","90","","1791.52","0.09","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N,N'-Dithiodiphthalimide hemi(p-xylene) solvate","","- C20 H13 N2 O4 S2 -","- C20 H13 N2 O4 S2 -","- C80 H52 N8 O16 S8 -","4","1","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0519","0.039","","","0.1094","0.1172","","","","","","1.089","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103280","14.3126","0.0004","16.127","0.0004","7.699","0.0002","90","","94.3216","0.0013","90","","1772.03","0.08","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N,N'-Dithiodiphthalimide hemi(toluene) solvate","","- C19.5 H12 N2 O4 S2 -","- C19.5 H12 N2 O4 S2 -","- C78 H48 N8 O16 S8 -","4","1","NA0132","Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.","Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide","Acta Crystallographica Section B","2002","58","2","289","299","10.1107/S0108768101020006","","","0.71073","MoKα","","0.0512","0.0393","","","0.1005","0.1073","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103281","11.677","0.002","13.362","0.003","21.478","0.004","90","","102.58","0.03","90","","3270.7","1.2","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-Amino-4-benzylamino-6-benzyloxy-5-nitrosopyrimidine","","- C18 H17 N5 O2 -","- C18 H17 N5 O2 -","- C144 H136 N40 O16 -","8","2","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.1065","0.0515","","","0.1184","0.1495","","","","","","0.99","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103282","7.3525","0.0004","7.542","0.0005","14.9454","0.0013","91.797","0.003","100.467","0.003","106.102","0.006","780.06","0.1","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","Ethyl N-(2-amino-6-benzyloxypyrimidin-4-yl)gylcinate","","- C15 H17 N5 O4 -","- C15 H17 N5 O4 -","- C30 H34 N10 O8 -","2","1","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.1297","0.0551","","","0.1307","0.1638","","","","","","1.023","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103283","5.2399","0.0016","31.163","0.0014","9.792","0.004","90","","100.2","0.012","90","","1573.7","0.8","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl N-(2-amino-6 benzyloxy-5-nitrosopyrimidin-4-yl)-β-alaninate","","- C16 H19 N5 O4 -","- C16 H19 N5 O4 -","- C64 H76 N20 O16 -","4","1","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.2999","0.1059","","","0.2087","0.2829","","","","","","1.001","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103284","7.483","0.0002","16.611","0.0006","13.5378","0.0006","90","","91.542","0.0011","90","","1682.14","0.11","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Ethyl N-(2-amino-6-benzyloxo-5-nitrosopyrimidin-4-yl)-β-alaninate","","- C16 H19 N5 O4 -","- C16 H19 N5 O4 -","- C64 H76 N20 O16 -","4","2","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.0688","0.0551","","","0.1384","0.1492","","","","","","1.033","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103285","7.9899","0.0003","8.4278","0.0003","17.0042","0.0007","99.91","0.0012","90.561","0.0013","111.488","0.0017","1046.22","0.07","150","2","150","2","","","","","","","","4","P 1","P 1","1","","Ethyl N-(2-amino-6-benzyloxy-5-nitrosopyrimidin-4-yl)-L-phenylalaninate","","- C22 H23 N5 O4 -","- C22 H23 N5 O4 -","- C44 H46 N10 O8 -","2","2","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.0713","0.0455","","","0.097","0.1095","","","","","","1.009","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103286","8.6595","0.0002","16.3567","0.0004","16.9014","0.0004","105.221","0.0013","104.696","0.0013","100.372","0.0012","2154.96","0.09","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","Ethyl N-(2-benzylamino-6-benzyloxy-5-nitrosopyrimidin-4-yl)-β-alaninate","","- C23 H25 N5 O4 -","- C23 H25 N5 O4 -","- C92 H100 N20 O16 -","4","2","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.1158","0.0667","","","0.1555","0.186","","","","","","0.99","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103287","14.6856","0.0005","7.7726","0.0002","18.5721","0.0008","90","","99.8847","0.0013","90","","2088.45","0.13","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-Benzylamino-2, 6-bis(benzyloxy)-5-nitrosopyrimidine","","- C25 H22 N4 O3 -","- C25 H22 N4 O3 -","- C100 H88 N16 O12 -","4","1","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.0743","0.0473","","","0.1132","0.1314","","","","","","1.065","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103288","13.8074","0.0003","15.8175","0.0005","10.2119","0.0005","90","","105.749","0.0011","90","","2146.54","0.13","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Benzylamino-4,6-bis(benzyloxy)-5-nitrosopyrimidine","","- C25 H22 N4 O3 -","- C25 H22 N4 O3 -","- C100 H88 N16 O12 -","4","1","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.0975","0.0508","","","0.1091","0.1263","","","","","","1.011","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103289","32.4902","0.0009","7.5034","0.0002","12.7804","0.0004","90","","98.879","0.0016","90","","3078.36","0.15","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2-Amino-4,6-bis(benzyloxy)pyrimidine","","- C18 H17 N3 O2 -","- C18 H17 N3 O2 -","- C144 H136 N24 O16 -","8","1","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.0628","0.0442","","","0.106","0.115","","","","","","1.044","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103290","18.4687","0.0008","8.1067","0.0003","19.188","0.0006","90","","110.58","0.002","90","","2689.49","0.18","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-Amino-4,6-bis(pyrrolidino)-5-nitrosopyrimidine hydrate","","- C12 H19.1 N6 O1.55 -","- C12 H19.102 N5.9995 O1.5505 -","- C96 H152.816 N47.996 O12.404 -","8","2","NA0133","Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher","Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures","Acta Crystallographica Section B","2002","58","2","300","315","10.1107/S0108768101021607","","","0.71073","MoKα","","0.1123","0.0761","","","0.2029","0.2362","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103291","9.4657","0.0019","10.609","0.002","19.018","0.004","82.5","0.03","82.75","0.03","88.59","0.03","1878.3","0.7","293","2","293","2","","","","","","","","5","P -1","-P 1","2","trans-dichlorobis(tribenzylphosphine)platinum(II)","","","- C42 H42 Cl2 P2 Pt -","- C42 H42 Cl2 P2 Pt -","- C84 H84 Cl4 P4 Pt2 -","2","1","NS0007","Johansson, Maria H.; Otto, Stefanus; Oskarsson, Åke","Structures of <i>trans</i>-[PtCl~2~(PBz~3~)~2~], <i>trans</i>-[PtI~2~(PBz~3~)~2~], <i>trans</i>-[Pt(NCS)~2~(PBz~3~)~2~]·0.5C~6~H~6~ and <i>trans</i>-[PdI~2~(PBz~3~)~2~]","Acta Crystallographica Section B","2002","58","2","244","250","10.1107/S0108768101021395","","","0.71073","MoKα","","0.0526","0.0311","","","0.0716","0.0796","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103292","11.256","0.002","9.985","0.002","18.126","0.004","90","","105.05","0.03","90","","1967.3","0.7","293","2","293","2","","","","","","","","5","P 1 n 1","P -2yac","7","trans-diiodobis(tribenzylphosphine)platinum(II)","","","- C42 H42 I2 P2 Pt -","- C42 H42 I2 P2 Pt -","- C84 H84 I4 P4 Pt2 -","2","1","NS0007","Johansson, Maria H.; Otto, Stefanus; Oskarsson, Åke","Structures of <i>trans</i>-[PtCl~2~(PBz~3~)~2~], <i>trans</i>-[PtI~2~(PBz~3~)~2~], <i>trans</i>-[Pt(NCS)~2~(PBz~3~)~2~]·0.5C~6~H~6~ and <i>trans</i>-[PdI~2~(PBz~3~)~2~]","Acta Crystallographica Section B","2002","58","2","244","250","10.1107/S0108768101021395","","","0.71073","MoKα","","0.07","0.0356","","","0.0632","0.0706","","","","","","0.9","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103293","9.5006","0.0019","11.8","0.002","19.112","0.004","83.99","0.03","89.87","0.03","81.98","0.03","2109.8","0.7","293","2","293","2","","","","","","","","6","P -1","-P 1","2","trans-di(thiocyanate)bis(tribenzylphosphine)platinum(II)","","","- C47 H45 N2 P2 Pt S2 -","- C47 H45 N2 P2 Pt S2 -","- C94 H90 N4 P4 Pt2 S4 -","2","1","NS0007","Johansson, Maria H.; Otto, Stefanus; Oskarsson, Åke","Structures of <i>trans</i>-[PtCl~2~(PBz~3~)~2~], <i>trans</i>-[PtI~2~(PBz~3~)~2~], <i>trans</i>-[Pt(NCS)~2~(PBz~3~)~2~]·0.5C~6~H~6~ and <i>trans</i>-[PdI~2~(PBz~3~)~2~]","Acta Crystallographica Section B","2002","58","2","244","250","10.1107/S0108768101021395","","","0.71073","MoKα","","0.1001","0.0425","","","0.0753","0.0868","","","","","","0.868","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103294","11.274","0.002","9.994","0.002","18.073","0.004","90","","104.88","0.03","90","","1968","0.7","293","2","293","2","","","","","","","","5","P 1 n 1","P -2yac","7","trans-diiodobis(tribenzylphosphine)palladium(II)","","","- C42 H42 I2 P2 Pd -","- C42 H42 I2 P2 Pd -","- C84 H84 I4 P4 Pd2 -","2","1","NS0007","Johansson, Maria H.; Otto, Stefanus; Oskarsson, Åke","Structures of <i>trans</i>-[PtCl~2~(PBz~3~)~2~], <i>trans</i>-[PtI~2~(PBz~3~)~2~], <i>trans</i>-[Pt(NCS)~2~(PBz~3~)~2~]·0.5C~6~H~6~ and <i>trans</i>-[PdI~2~(PBz~3~)~2~]","Acta Crystallographica Section B","2002","58","2","244","250","10.1107/S0108768101021395","","","0.71073","MoKα","","0.1234","0.0511","","","0.1061","0.1249","","","","","","0.852","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103295","5.4887","0.0002","5.4887","0.0002","13.5048","0.0008","90","","90","","120","","352.34","0.03","","","273","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","sodium bismuth titanate","","- Bi0.5 Na0.5 O3 Ti -","- Bi0.5 Na0.5 O3 Ti -","- Bi3 Na3 O18 Ti6 -","6","0.333333","OS0082","Jones, G. O.; Thomas, P. A.","Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~","Acta Crystallographica Section B","2002","58","2","168","178","10.1107/S0108768101020845","","neutron","1.594","neutron","","","","","","","","","","0.323","","","","","","warnings","has coordinates","249446","2020-10-21","18:00:00",""
"2103296","5.5179","0.0002","5.5179","0.0002","3.9073","0.0002","90","","90","","90","","118.966","0.009","","","673","","","","","","","","","4","P 4 b m","P 4 -2ab","100","","sodium bismuth titanate","","- Bi0.5 Na0.5 O3 Ti -","- Bi0.5 Na0.5 O3 Ti -","- Bi Na O6 Ti2 -","2","0.25","OS0082","Jones, G. O.; Thomas, P. A.","Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~","Acta Crystallographica Section B","2002","58","2","168","178","10.1107/S0108768101020845","","neutron","1.594","neutron","","","","","","","","","","0.786","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103297","3.91368","0.00003","3.91368","0.00003","3.91368","0.00003","90","","90","","90","","59.9454","0.0008","","","873","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","sodium bismuth titanate","","- Bi0.5 Na0.5 O3 Ti -","- Bi0.5 Na0.5 O3 Ti -","- Bi0.5 Na0.5 O3 Ti -","1","0.0208333","OS0082","Jones, G. O.; Thomas, P. A.","Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~","Acta Crystallographica Section B","2002","58","2","168","178","10.1107/S0108768101020845","","neutron","1.594","neutron","","","","","","","","","","0.71","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103298","23.818","0.003","9.451","0.0003","8.8553","0.0018","90","","94.842","0.013","90","","1986.2","0.5","293","2","293","2","","","","","","","","7","P 1 21/a 1","-P 2yab","14","","[(3-chloropyridine) (2-cyanoethyl) cobaloxime] [(2-cyanoethyl)(3-bromopyridine) cobaloxime]","","- C16 H22 Br0.39 Cl0.61 Co N6 O4 -","- C16 H22 Br0.39 Cl0.61 Co N6 O4 -","- C64 H88 Br1.56 Cl2.44 Co4 N24 O16 -","4","1","TA0008","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal formation. I. Three mixed crystals between isostructural cobaloxime complexes","Acta Crystallographica Section B","2002","58","2","227","232","10.1107/S0108768101019346","","","0.71073","MoKα","","0.0681","0.0555","","","0.1413","0.1494","","","","","","1.136","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103299","23.751","0.004","9.468","0.0012","8.8453","0.0014","90","","94.672","0.013","90","","1982.5","0.5","293","2","293","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","[(3-chloropyridine) (2-cyanoethyl) cobaloxime] [(2-cyanoethyl)(3-methylpyridine) cobaloxime]","","- C16.565 H23.695 Cl0.435 Co N6 O4 -","- C16.565 H23.695 Cl0.435 Co N6 O4 -","- C66.26 H94.78 Cl1.74 Co4 N24 O16 -","4","1","TA0008","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal formation. I. Three mixed crystals between isostructural cobaloxime complexes","Acta Crystallographica Section B","2002","58","2","227","232","10.1107/S0108768101019346","","","0.71073","MoKα","","0.0403","0.0299","","","0.0855","0.0906","","","","","","1.068","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103300","23.7797","0.0011","9.5032","0.0005","8.8569","0.0004","90","","94.479","0.001","90","","1995.4","0.17","293","2","293","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","[(3-chloropyridine) (2-cyanoethyl) cobaloxime] [(2-cyanoethyl)(3-methylpyridine) cobaloxime]","","- C16.518 H19.572 Cl0.476 Co N6 O4 -","- C16.524 H19.572 Cl0.476 Co N6 O4 -","- C66.096 H78.288 Cl1.904 Co4 N24 O16 -","4","1","TA0008","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal formation. I. Three mixed crystals between isostructural cobaloxime complexes","Acta Crystallographica Section B","2002","58","2","227","232","10.1107/S0108768101019346","","","0.71069","MoKα","","0.0635","0.049","","","0.1318","0.1391","","","","","","1.088","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103301","23.82","0.02","9.52","0.01","8.822","0.005","90","","94.73","0.06","90","","1994","3","293","2","293","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","[(3-bromopyridine) (2-cyanoethyl) cobaloxime] [(2-cyanoethyl)(3-methylpyridine) cobaloxime]","","- C16.55 H23.64 Br0.45 Co N6 O4 -","- C16.546 H23.638 Br0.454 Co N6 O4 -","- C66.184 H94.552 Br1.816 Co4 N24 O16 -","4","1","TA0008","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal formation. I. Three mixed crystals between isostructural cobaloxime complexes","Acta Crystallographica Section B","2002","58","2","227","232","10.1107/S0108768101019346","","","0.71069","MoKα","","0.078","0.057","","","0.161","0.1765","","","","","","1.095","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103302","9.9644","0.0008","8.1854","0.0007","7.4422","0.0006","90","","90","","90","","607.01","0.09","110","0.2","110","0.2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","5-oxatricyclo[5.1.0.0^1,3^]octane-4-one","","- C7 H8 O2 -","- C7 H8 O2 -","- C28 H32 O8 -","4","1","AN0591","Yufit, D. S.; Kozhushkov, S. I.; Howard, J. A. K.; de Meijere, A.","Crystal structure of 5-oxatricyclo[5.1.0.0^1,3^]octane-4-one: two polymorphs in one crystal","Acta Crystallographica Section B","2002","58","4","673","676","10.1107/S010876810200887X","","","0.71073","MoKα","","0.0416","0.0373","","","0.0868","0.089","","","","","","1.169","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103303","9.9533","0.0008","8.1831","0.0007","7.8129","0.0006","90","","108.61","0.02","90","","603.08","0.11","110","0.2","110","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","5-oxatricyclo[5.1.0.0^1,3^]octane-4-one","","- C7 H8 O2 -","- C7 H8 O2 -","- C28 H32 O8 -","4","1","AN0591","Yufit, D. S.; Kozhushkov, S. I.; Howard, J. A. K.; de Meijere, A.","Crystal structure of 5-oxatricyclo[5.1.0.0^1,3^]octane-4-one: two polymorphs in one crystal","Acta Crystallographica Section B","2002","58","4","673","676","10.1107/S010876810200887X","","","0.71073","MoKα","","0.0563","0.0467","","","0.1215","0.1263","","","","","","1.601","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103304","5.321","0.001","6.293","0.001","17.65","0.004","90","","93.65","0.03","90","","589.8","0.2","20","0.1","20","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","methylbenzylaminonitropyridine (MBANP)","","","- C13 H13 N3 O2 -","- C13 H13 N3 O2 -","- C26 H26 N6 O4 -","2","1","AN0602","Cole, Jacqueline M.; Goeta, Andrés E.; Howard, Judith A. K.; McIntyre, Garry J.","X-ray and neutron diffraction studies of the non-linear optical compounds MBANP and MBADNP at 20K: charge-density and hydrogen-bonding analyses","Acta Crystallographica Section B","2002","58","4","690","700","10.1107/S0108768102006109","","neutron","0.83717","neutron","","0.0803","0.0732","","0.1111","0.1051","","","","2.557","2.632","2.632","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103305","8.352","0.003","8.57","0.003","8.909","0.004","90","","93.98","0.02","90","","636.1","0.4","20","0.1","20","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","methylbenzylaminodinitropyridine","","","- C13 H12 N4 O4 -","- C13 H12 N4 O4 -","- C26 H24 N8 O8 -","2","1","AN0602","Cole, Jacqueline M.; Goeta, Andrés E.; Howard, Judith A. K.; McIntyre, Garry J.","X-ray and neutron diffraction studies of the non-linear optical compounds MBANP and MBADNP at 20K: charge-density and hydrogen-bonding analyses","Acta Crystallographica Section B","2002","58","4","690","700","10.1107/S0108768102006109","","neutron","0.83717","neutron","","0.0324","0.0291","","0.0518","0.0464","","","","1.471","1.484","1.484","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103306","8.352","0.003","8.57","0.003","8.909","0.004","90","","93.98","0.02","90","","636.1","0.4","20","0.2","20","0.2","","","","","","","","4","P 1 21 1","P 2yb","4","methylbenzylaminodinitropyridine","","","- C13 H12 N4 O4 -","- C13 H12 N4 O4 -","- C26 H24 N8 O8 -","2","1","AN0602","Cole, Jacqueline M.; Goeta, Andrés E.; Howard, Judith A. K.; McIntyre, Garry J.","X-ray and neutron diffraction studies of the non-linear optical compounds MBANP and MBADNP at 20K: charge-density and hydrogen-bonding analyses","Acta Crystallographica Section B","2002","58","4","690","700","10.1107/S0108768102006109","","","0.71073","MoKα","","0.0347","0.0333","","","0.1124","0.1146","","","","","","0.989","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103307","5.0993","0.0003","11.9416","0.0006","5.4608","0.0003","90","","111.784","0.002","90","","308.78","0.03","288","2","288","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","AN0604","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B","2002","58","4","728","733","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0407","0.0371","","","0.0764","0.0777","","","","","","1.204","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103308","5.0999","0.0003","11.9516","0.0006","5.4594","0.0003","90","","111.781","0.002","90","","309","0.03","301","2","301","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","AN0604","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B","2002","58","4","728","733","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0297","0.0267","","","0.0602","0.0614","","","","","","1.154","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103309","5.1008","0.0003","11.9558","0.0008","5.4602","0.0003","90","","111.772","0.003","90","","309.23","0.03","304","2","304","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","AN0604","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B","2002","58","4","728","733","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0309","0.0273","","","0.0653","0.0673","","","","","","1.087","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103310","5.1012","0.0003","11.9651","0.0009","5.4604","0.0004","90","","111.763","0.005","90","","309.53","0.04","313","2","313","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","AN0604","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B","2002","58","4","728","733","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0321","0.03","","","0.0732","0.0741","","","","","","1.159","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103311","5.1026","0.0003","11.9752","0.0009","5.4602","0.0004","90","","111.757","0.005","90","","309.88","0.04","323","2","323","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","AN0604","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B","2002","58","4","728","733","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0334","0.0311","","","0.0736","0.0746","","","","","","1.155","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103312","5.1074","0.0003","12.0775","0.0009","5.4596","0.0004","90","","111.827","0.005","90","","312.63","0.04","427","2","427","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","AN0604","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B","2002","58","4","728","733","10.1107/S0108768102004263","","neutron","0.8397","neutron","","0.0331","0.0314","","","0.0708","0.0718","","","","","","1.333","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103313","7.584","0.004","8.0849","0.0014","7.508","0.002","90","","119.69","0.03","90","","399.9","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ge Li O5 Ta -","- Ge Li O5 Ta -","- Ge4 Li4 O20 Ta4 -","4","1","CK0010","Malcherek, Thomas","Structure and phase transitions of LiTaOGeO~4~","Acta Crystallographica Section B","2002","58","4","607","612","10.1107/S010876810200825X","","","0.71073","MoKα","","0.0284","0.0207","","","0.0441","0.0465","","","","","","1.036","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103314","7.5773","0.0001","8.1188","0.0001","7.491","0.0001","90","","119.545","0.001","90","","400.913","0.009","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ge Li O5 Ta -","- Ge Li O5 Ta -","- Ge4 Li4 O20 Ta4 -","4","0.5","CK0010","Malcherek, Thomas","Structure and phase transitions of LiTaOGeO~4~","Acta Crystallographica Section B","2002","58","4","607","612","10.1107/S010876810200825X","","","0.71073","MoKα","","0.0203","0.0159","","","0.0359","0.0374","","","","","","1.036","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103315","7.5773","0.0001","8.1188","0.0001","7.491","0.0001","90","","119.545","0.001","90","","400.913","0.009","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ge Li O5 Ta -","- Ge Li O5 Ta -","- Ge4 Li4 O20 Ta4 -","4","0.5","CK0010","Malcherek, Thomas","Structure and phase transitions of LiTaOGeO~4~","Acta Crystallographica Section B","2002","58","4","607","612","10.1107/S010876810200825X","","","0.71073","MoKα","","0.0202","0.0158","","","0.0356","0.037","","","","","","1.036","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103316","8.2127","0.0005","9.793","0.0004","9.7954","0.0005","90","","94.848","0.005","90","","785","0.07","298","","298","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","dicalcium silicate","dicalcium silicate","","- Ca2 O4 Si -","- Ca2 O4 Si -","- Ca16 O32 Si8 -","8","2","CK0012","Toraya, H.; Yamazaki, S.","Simulated annealing structure solution of a new phase of dicalcium silicate Ca~2~SiO~4~ and the mechanism of structural changes from α-dicalcium silicate hydrate to α~L~'-dicalcium silicate <i>via</i> the new phase","Acta Crystallographica Section B","2002","58","4","613","621","10.1107/S0108768102005189","","","1.598","synchrotron","","","","","","","","","","2.28","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103317","7.75","0.001","9.935","0.001","35.657","0.001","90","","90","","90","","2745.5","0.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","ecdysone","2β,3β,14α,22R,25-pentahydroxy-5β-cholest-7-en-6-one","","- C27 H44 O6 -","- C27 H44 O6 -","- C108 H176 O24 -","4","1","DE0015","Fábián, László; Argay, Gyula; Kálmán, Alajos; Báthori, Mária","Crystal structures of ecdysteroids: the role of solvent molecules in hydrogen bonding and isostructurality","Acta Crystallographica Section B","2002","58","4","710","720","10.1107/S0108768102005608","","","1.5418","CuKα","","0.0632","0.0353","","","0.0972","0.1088","","","","","","0.735","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103318","7.663","0.001","10.541","0.001","33.084","0.002","90","","90","","90","","2672.4","0.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","20-hydroxyecdysone","2β,3β,14α,20R,22R,25-hexahydroxy-5β-cholest-7-en-6-one","","- C27 H44 O7 -","- C27 H44 O7 -","- C108 H176 O28 -","4","1","DE0015","Fábián, László; Argay, Gyula; Kálmán, Alajos; Báthori, Mária","Crystal structures of ecdysteroids: the role of solvent molecules in hydrogen bonding and isostructurality","Acta Crystallographica Section B","2002","58","4","710","720","10.1107/S0108768102005608","","","1.5418","CuKα","","0.0405","0.0363","","","0.1006","0.1036","","","","","","1.056","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103319","7.167","0.001","9.703","0.001","41.412","0.004","90","","90","","90","","2879.8","0.6","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","20-hydroxyecdysone methanol solvate hydrate","2β,3β,14α,20R,22R,25-hexahydroxy-5β-cholest-7-en-6-one methanol solvate hydrate","","- C28 H50 O9 -","- C28 H50 O9 -","- C112 H200 O36 -","4","1","DE0015","Fábián, László; Argay, Gyula; Kálmán, Alajos; Báthori, Mária","Crystal structures of ecdysteroids: the role of solvent molecules in hydrogen bonding and isostructurality","Acta Crystallographica Section B","2002","58","4","710","720","10.1107/S0108768102005608","","","1.5418","CuKα","","0.0543","0.0382","","","0.1125","0.1213","","","","","","0.858","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103320","11.293","0.002","14.202","0.002","18.721","0.003","90","","90","","90","","3002.5","0.8","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","20-hydroxyecdysone trihydrate","2β,3β,14α,20R,22R,25-hexahydroxy-5β-cholest-7-en-6-one trihydrate","","- C27 H50 O10 -","- C27 H46 O10 -","- C108 H184 O40 -","4","1","DE0015","Fábián, László; Argay, Gyula; Kálmán, Alajos; Báthori, Mária","Crystal structures of ecdysteroids: the role of solvent molecules in hydrogen bonding and isostructurality","Acta Crystallographica Section B","2002","58","4","710","720","10.1107/S0108768102005608","","","0.71073","MOkα","","0.1056","0.0535","","","0.1281","0.1422","","","","","","0.92","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103321","7.163","0.001","10.303","0.001","37.254","0.002","90","","90","","90","","2749.4","0.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","polypodine B hydrate","2β,3β,5β,14α,20R,22R,25-heptahydroxy-5β-cholest-7-en-6-one hydrate","","- C27 H46 O9 -","- C27 H46 O9 -","- C108 H184 O36 -","4","1","DE0015","Fábián, László; Argay, Gyula; Kálmán, Alajos; Báthori, Mária","Crystal structures of ecdysteroids: the role of solvent molecules in hydrogen bonding and isostructurality","Acta Crystallographica Section B","2002","58","4","710","720","10.1107/S0108768102005608","","","1.5418","CuKα","","0.044","0.0362","","","0.1004","0.1042","","","","","","1.065","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103322","5.3643","0.001","25.3538","0.0006","8.3043","0.0014","90","","96.202","0.015","90","","1122.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-Histidine-Malonicacid-complex","","","- C18 H26 N6 O12 -","- C9 H13 N3 O6 -","- C36 H52 N12 O24 -","4","1","DE0016","Saraswathi, N.T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXIX. Crystal structures of malonic acid complexes of <small>DL</small>- and <small>L</small>-histidine. Preservation of aggregation pattern on reversal of chirality","Acta Crystallographica Section B","2002","58","4","734","739","10.1107/S0108768102008819","","","1.5418","CuKα","","0.0482","0.0367","","","0.0945","0.1061","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103323","5.3287","0.0015","25.534","0.003","8.2421","0.0015","90","","97","0.02","90","","1113.1","0.4","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-Histidine-Malonicacid-complex","","","- C18 H26 N6 O12 -","- C9 H13 N3 O6 -","- C36 H52 N12 O24 -","4","2","DE0016","Saraswathi, N.T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXIX. Crystal structures of malonic acid complexes of <small>DL</small>- and <small>L</small>-histidine. Preservation of aggregation pattern on reversal of chirality","Acta Crystallographica Section B","2002","58","4","734","739","10.1107/S0108768102008819","","","1.5418","CuKα","","0.0743","0.0517","","","0.1165","0.1365","","","","","","1.032","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103324","10.128","0.001","12.486","0.001","19.507","0.001","90","","90","","90","","2466.8","0.3","100","2","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H36 N6 O7 -","- C22 H36 N6 O7 -","- C88 H144 N24 O28 -","4","1","LC0050","Dittrich, B.; Koritsánszky, T.; Grosche, M.; Scherer, W.; Flaig, R.; Wagner, A.; Krane, H. G.; Kessler, H.; Riemer, C.; Schreurs, A. M. M.; Luger, P.","Reproducability and transferability of topological properties; experimental charge density of the hexapeptide cyclo-(<small>D,L</small>-Pro)_2‒(<small>L</small>-Ala)_4 monohydrate","Acta Crystallographica Section B","2002","58","4","721","727","10.1107/S0108768102005839","","","0.5583","Synchrotron","","","0.0266","","","","0.0253","","","","","","1.4058","","","","has coordinates","192330","2020-10-21","18:00:00",""
"2103325","10.127","0.001","12.501","0.001","19.495","0.001","90","","90","","90","","2468","0.3","100","2","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H36 N6 O7 -","- C22 H36 N6 O7 -","- C88 H144 N24 O28 -","4","1","LC0050","Dittrich, B.; Koritsánszky, T.; Grosche, M.; Scherer, W.; Flaig, R.; Wagner, A.; Krane, H. G.; Kessler, H.; Riemer, C.; Schreurs, A. M. M.; Luger, P.","Reproducability and transferability of topological properties; experimental charge density of the hexapeptide cyclo-(<small>D,L</small>-Pro)_2‒(<small>L</small>-Ala)_4 monohydrate","Acta Crystallographica Section B","2002","58","4","721","727","10.1107/S0108768102005839","","","0.7107","MoKα","","","0.0201","","","","0.0296","","","","","","1.6193","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103326","6.4236","0.0015","7.4979","0.0018","8.293","0.002","71.422","0.004","85.285","0.004","86.125","0.004","376.96","0.16","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","2-Iodo-5-nitro-aniline","","- C6 H5 I N2 O2 -","- C6 H5 I N2 O2 -","- C12 H10 I2 N4 O4 -","2","1","NA0135","Garden, Simon J.; Fontes, Silvia P.; Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher","Interplay of hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions in iodo-nitroanilines","Acta Crystallographica Section B","2002","58","4","701","709","10.1107/S0108768102007978","","","0.71073","MoKα","","0.0383","0.0375","","","0.1015","0.1022","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103327","26.5541","0.0009","7.0445","0.0002","16.4416","0.0005","90","","101.155","0.0016","90","","3017.47","0.16","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4-Iodo-2-nitroaniline","","- C6 H5 I N2 O2 -","- C6 H5 I N2 O2 -","- C96 H80 I16 N32 O32 -","16","2","NA0135","Garden, Simon J.; Fontes, Silvia P.; Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher","Interplay of hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions in iodo-nitroanilines","Acta Crystallographica Section B","2002","58","4","701","709","10.1107/S0108768102007978","","","0.71073","MoKα","","0.0479","0.0322","","","0.0757","0.0815","","","","","","1.046","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103328","7.6069","0.0003","12.5917","0.0004","10.2546","0.0003","90","","106.669","0.0016","90","","940.95","0.06","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4-Diiodo-3-nitroaniline","","- C6 H4 I2 N2 O2 -","- C6 H4 I2 N2 O2 -","- C24 H16 I8 N8 O8 -","4","1","NA0135","Garden, Simon J.; Fontes, Silvia P.; Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher","Interplay of hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions in iodo-nitroanilines","Acta Crystallographica Section B","2002","58","4","701","709","10.1107/S0108768102007978","","","0.71073","MoKα","","0.0486","0.0445","","","0.1188","0.1215","","","","","","1.131","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103329","9.848","0.003","9.864","0.003","8.166","0.002","90","","90","","90","","793.3","0.4","95","2","95","2","","","","","","","","3","P 41","P 4w","76","","4-Isopropyl-phenol","","- C9 H12 O -","- C9 H12 O -","- C36 H48 O4 -","4","1","NS0008","Wójcik, Grażyna; Holband, Jolanta","Variable-temperature studies of the 4-isopropylphenol crystal structure from X-ray diffraction. Comparison of thermal expansion and molecular dynamics with spectroscopic results","Acta Crystallographica Section B","2002","58","4","684","689","10.1107/S0108768102004573","","","0.71073","MoKα","","0.0632","0.0598","","","0.1461","0.1497","","","","","","1.094","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103330","9.859","0.002","9.865","0.002","8.221","0.001","90","","90","","90","","799.6","0.2","180","2","293","2","","","","","","","","3","P 41","P 4w","76","","4-Isopropyl-phenol","","- C9 H12 O -","- C9 H12 O -","- C36 H48 O4 -","4","1","NS0008","Wójcik, Grażyna; Holband, Jolanta","Variable-temperature studies of the 4-isopropylphenol crystal structure from X-ray diffraction. Comparison of thermal expansion and molecular dynamics with spectroscopic results","Acta Crystallographica Section B","2002","58","4","684","689","10.1107/S0108768102004573","","","0.71073","MoKα","","0.0674","0.0593","","","0.1562","0.1684","","","","","","1.199","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103331","9.928","0.001","9.934","0.001","8.316","0.001","90","","90","","90","","820.16","0.15","293","2","293","2","","","","","","","","3","P 41","P 4w","76","","4-Isopropyl-phenol","","- C9 H12 O -","- C9 H12 O -","- C36 H48 O4 -","4","1","NS0008","Wójcik, Grażyna; Holband, Jolanta","Variable-temperature studies of the 4-isopropylphenol crystal structure from X-ray diffraction. Comparison of thermal expansion and molecular dynamics with spectroscopic results","Acta Crystallographica Section B","2002","58","4","684","689","10.1107/S0108768102004573","","","0.71073","MoKα","","0.0838","0.0603","","","0.1655","0.1844","","","","","","1.104","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103332","5.048","0.003","7.84","0.004","8.839","0.004","81.46","0.05","85.05","0.05","89.35","0.05","344.6","0.3","170","","","","","","","","","","","5","P 1","P 1","1","","","","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","1","1","OS0089","Olovsson, I.; Ptasiewicz-Bak, H.; Gustafsson, T.; Majerz, I.","Asymmetric hydrogen bonds in centrosymmetric environment. II. Neutron study of very short hydrogen bonds in potassium hydrogen dichloromaleate at 90K and 170K","Acta Crystallographica Section B","2002","58","4","627","631","10.1107/S0108768102004858","","neutron","1.207","neutron","","","0.0549","","","","0.0746","","","","","","1.0116","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103333","5.031","0.003","7.827","0.004","8.835","0.005","81.24","0.04","85.17","0.04","89.16","0.04","342.6","0.3","90","","","","","","","","","","","5","P 1","P 1","1","","","","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","1","1","OS0089","Olovsson, I.; Ptasiewicz-Bak, H.; Gustafsson, T.; Majerz, I.","Asymmetric hydrogen bonds in centrosymmetric environment. II. Neutron study of very short hydrogen bonds in potassium hydrogen dichloromaleate at 90K and 170K","Acta Crystallographica Section B","2002","58","4","627","631","10.1107/S0108768102004858","","neutron","1.207","neutron","","","0.0544","","","","0.0801","","","","","","1.0846","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103334","12.322","0.003","13.607","0.003","14.16","0.003","103.9","0.003","98.87","0.03","112.85","0.03","2040.9","1","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","","","- C42 H76 Mo12 N14 O52 P S2 -","- C42 H76 Mo12 N14 O52 P S2 -","- C42 H76 Mo12 N14 O52 P S2 -","1","0.5","AN0598","Liu, Shizhong; Li, Jianping; Feng, Xianhua; Cao, Zhengtai; Zhang, Zhenwen; Wang, Zheng; Xing, Yan; Jia, Hengqing; Lin, Yonghua","Synthesis, properties and X-ray crystal structure of a new heteropolyacid supermolecular charge-transfer complex [(VB~1~)~2~DMFHPMo~12~O~40~·5DMF]","Acta Crystallographica Section B","2002","58","5","803","807","10.1107/S010876810201008X","","","0.71073","MoKα","","0.1148","0.0893","","0.2676","0.2188","","","","1.118","1.198","1.198","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103335","18.2731","0.0008","6.5417","0.0003","7.2966","0.0003","90","","98.653","0.002","90","","862.29","0.07","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H8 Co O6 -","- C8 H8 Co O6 -","- C32 H32 Co4 O24 -","4","0.5","BK0107","Kaduk, James A.","Terephthalate salts of dipositive cations","Acta Crystallographica Section B","2002","58","5","815","822","10.1107/S0108768102009102","","","1.54063","K^G^~1~","","","","","","","","","","1.46","","","","","","","has coordinates","199609","2020-10-21","18:00:00",""
"2103336","18.5048","0.0003","6.53513","0.0001","7.31801","0.0001","90","","99.6767","0.0011","90","","872.38","0.02","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H8 Mg O6 -","- C8 H8 Mg O6 -","- C32 H32 Mg4 O24 -","4","0.5","BK0107","Kaduk, James A.","Terephthalate salts of dipositive cations","Acta Crystallographica Section B","2002","58","5","815","822","10.1107/S0108768102009102","","","1.14999","","","","","","","","","","","3.51","","","","","","","has coordinates","199609","2020-10-21","18:00:00",""
"2103337","18.695","0.004","6.5186","0.0013","7.3015","0.0016","90","","99.563","0.009","90","","877.4","0.3","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H8 Fe O6 -","- C8 H8 Fe O6 -","- C32 H32 Fe4 O24 -","4","0.5","BK0107","Kaduk, James A.","Terephthalate salts of dipositive cations","Acta Crystallographica Section B","2002","58","5","815","822","10.1107/S0108768102009102","","","1.54063","K=07~1~","","","","","","","","","","1.73","","","","","","","has coordinates","199609","2020-10-21","18:00:00",""
"2103338","6.874","0.0003","22.9815","0.0006","6.2999","0.0003","90","","90","","90","","995.23","0.07","","","","","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C8 H10 Cu O7 -","- C8 H10 Cu O7 -","- C32 H40 Cu4 O28 -","4","0.5","BK0107","Kaduk, James A.","Terephthalate salts of dipositive cations","Acta Crystallographica Section B","2002","58","5","815","822","10.1107/S0108768102009102","","","1.54063","K=07~1~","","","","","","","","","","1.98","","","","","","","has coordinates","199609","2020-10-21","18:00:00",""
"2103339","18.7213","0.0013","6.596","0.0004","7.4035","0.0006","90","","99.287","0.003","90","","902.24","0.11","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H8 Mn O6 -","- C8 H8 Mn O6 -","- C32 H32 Mn4 O24 -","4","0.5","BK0107","Kaduk, James A.","Terephthalate salts of dipositive cations","Acta Crystallographica Section B","2002","58","5","815","822","10.1107/S0108768102009102","","","1.54063","K=07~1~","","","","","","","","","","1.76","","","","","","","has coordinates","199609","2020-10-21","18:00:00",""
"2103340","15.5079","","15.5079","","11.6143","","90","","90","","120","","2418.97","","","","","","","","","","","","","8","P 3 1 2","","","","","","- C77 H69 Co F6 N3 O2 P7 Pd2 -","- C81 H60 F6 N3 O2 P7 Pd3 -","- C81 H60 F6 N3 O2 P7 Pd3 -","1","0.166667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103341","11.8152","","11.8152","","16.7019","","90","","90","","120","","2019.2","","","","","","","","","","","","","5","P 63/m","","","","","","- C18 H60 Al3 P3 Si6 -","- C18 H60 Al3 P3 Si6 -","- C36 H120 Al6 P6 Si12 -","2","0.166667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103342","11.239","","11.239","","8.84","","90","","90","","120","","967.026","","","","","","","","","","","","","4","P 63/m","","","","","","- C16 H29 N3 O6 -","- C16 H27 N3 O6 -","- C32 H54 N6 O12 -","2","0.166667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103343","12.038","","12.038","","14.342","","90","","90","","120","","1799.9","","","","","","","","","","","","","6","P -3","","","","","","- C48 H76 Fe5 N12 O2 S18 -","- C48 Fe5 N12 O6 S18 -","- C48 Fe5 N12 O6 S18 -","1","0.166667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103344","27.171","","27.171","","12.225","","90","","90","","120","","7816.11","","","","","","","","","","","","","4","P -3","","","","","","- C7 H29 B11 N2 -","- C7 B11 N2 -","- C126 B198 N36 -","18","3","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103345","16.079","","16.079","","18.411","","90","","90","","120","","4122.17","","","","","","","","","","","","","5","P 3 2 1","","","","","","- C49 H126 In4 Si12 Te4 -","- C49 In4 Si12 Te4 -","- C98 In8 Si24 Te8 -","2","0.333333","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103346","7.59","","7.59","","43.99","","90","","90","","120","","2194.67","","","","","","","","","","","","","4","P 31 2 1","","","","","","- C15 H21 Br O3 -","- C15 H21 Br O3 -","- C90 H126 Br6 O18 -","6","1","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103347","9.971","","9.971","","28.304","","90","","90","","120","","2437","","","","","","","","","","","","","4","P 32 2 1","","","","","","- C32 H46 O8 S -","- C32 O8 S -","- C96 O24 S3 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103348","12.8071","","12.8071","","9.8157","","90","","90","","120","","1394.29","","","","","","","","","","","","","6","P 31 2 1","","","","","","- C18 H18 Cu N2 Ni O9 -","- C18 H12 Cu N2 Ni O10 -","- C54 H36 Cu3 N6 Ni3 O30 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103349","12.7701","","12.7701","","9.9409","","90","","90","","120","","1403.93","","","","","","","","","","","","","5","P 32 2 1","","","","","","- C18 H18 N2 Ni2 O9 -","- C18 H12 N2 Ni2 O10 -","- C54 H36 N6 Ni6 O30 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103350","8.059","","8.059","","25.187","","90","","90","","120","","1416.67","","","","","","","","","","","","","3","P 31 2 1","","","","","","- C22 H28 Fe2 -","- C22 Fe2 -","- C66 Fe6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103351","9.136","","9.136","","23.34","","90","","90","","120","","1687.11","","","","","","","","","","","","","5","P 31 2 1","","","","","","- C24 H20 Cl2 N4 Pd -","- C24 H20 Cl2 N4 Pd -","- C72 H60 Cl6 N12 Pd3 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103352","8.518","","8.518","","26.638","","90","","90","","120","","1673.81","","","","","","","","","","","","","5","P 31 2 1","","","","","","- C20 H38 Cl P S -","- C20 Cl P S -","- C60 Cl3 P3 S3 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103353","19.221","","19.221","","8.348","","90","","90","","120","","2670.95","","","","","","","","","","","","","5","P 62","","","","","","- C34 H36 N4 S3 Zn -","- C34 H36 N4 S3 Zn -","- C102 H108 N12 S9 Zn3 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103354","10.749","","10.749","","19.872","","90","","90","","120","","1988.42","","","","","","","","","","","","","6","P 31 1 2","","","","","","- C24 H22 N10 O3 Pd S2 -","- C24 H22 N10 O3 Pd S2 -","- C72 H66 N30 O9 Pd3 S6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199781","2020-10-21","18:00:00",""
"2103355","10.749","","10.749","","19.872","","90","","90","","120","","1988.42","","","","","","","","","","","","","6","P 31 2 1","","","","","","- C21 H51 O8 P5 Pd5 S4 -","- C18 O8 P5 Pd5 S4 -","- C54 O24 P15 Pd15 S12 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103356","10.729","","10.729","","19.82","","90","","90","","120","","1975.84","","","","","","","","","","","","","6","P 32 1 2","","","","","","- C24 H22 N10 O3 Pt S2 -","- C24 H22 N10 O3 Pt S2 -","- C72 H66 N30 O9 Pt3 S6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199781","2020-10-21","18:00:00",""
"2103357","8.154","","8.154","","5.512","","90","","90","","120","","317.381","","","","","","","","","","","","","4","P 32 2 1","","","","","","- C2 H3 N2 P -","- C2 H4 N2 P -","- C6 H12 N6 P3 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103358","8.1218","","8.1218","","5.8196","","90","","90","","120","","332.452","","","","","","","","","","","","","4","P 32 2 1","","","","","","- C2 H3 As N2 -","- C2 H4 As N2 -","- C6 H12 As3 N6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103359","8.1218","","8.1218","","5.8196","","90","","90","","120","","332.452","","","","","","","","","","","","","5","P 64","","","","","","- C14 H14 N2 O4 W -","- C14 H14 N2 O4 W -","- C42 H42 N6 O12 W3 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103360","8.971","","8.971","","34.01","","90","","90","","120","","2370.39","","","","","","","","","","","","","5","P 31 2 1","","","","","","- C34 H48 Co N2 O2 -","- C34 H42 Co N2 O2 -","- C102 H126 Co3 N6 O6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103361","7.373","","7.373","","10.878","","90","","90","","120","","512.116","","","","","","","","","","","","","4","P 32 2 1","","","","","","- C5 H13 B N2 -","- C5 H10 B N2 -","- C15 H30 B3 N6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103362","6.518","","6.518","","16.08","","90","","90","","90","","683.148","","","","","","","","","","","","","4","P 43 21 2","","","","","","- C5 H11 B N2 -","- C5 H11 B N2 -","- C20 H44 B4 N8 -","4","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199519","2020-10-21","18:00:00",""
"2103363","9.253","","9.253","","25.32","","90","","90","","120","","1877.41","","","","","","","","","","","","","5","P 31 1 2","","","","","","- C15 H34 Br4 N6 Zn2 -","- C15 H34 Br4 N6 Zn2 -","- C45 H102 Br12 N18 Zn6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","203832","2020-10-21","18:00:00",""
"2103364","12.9751","","12.9751","","29.685","","90","","90","","120","","4328.02","","","","","","","","","","","","","6","P 32 2 1","","","","","","- C52 H58 F12 O12 P2 Rh2 -","- C52 H52 F12 O12 P2 Rh2 -","- C156 H156 F36 O36 P6 Rh6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103365","13.114","","13.114","","21.004","","90","","90","","120","","3128.26","","","","","","","","","","","","","6","P 31 2 1","","","","","","- C32 H40 Er F12 Na O8 -","- C32 H40 Er F12 Na O8 -","- C96 H120 Er3 F36 Na3 O24 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103366","10.147","","10.147","","7.765","","90","","90","","120","","692.385","","","","","","","","","","","","","5","P 32 1 2","","","","","","- C6 H6 Ag N5 O3 -","- C10 Ag N8 O6 -","- C30 Ag3 N24 O18 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103367","13.178","","13.178","","21.043","","90","","90","","120","","3164.74","","","","","","","","","","","","","5","P 32 2 1","","","","","","- C34 H54 N2 Ni2 Si4 -","- C34 N2 Ni2 Si4 -","- C102 N6 Ni6 Si12 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103368","11.034","","11.034","","39.495","","90","","90","","120","","4164.27","","","","","","","","","","","","","6","P 31 2 1","","","","","","- C61 H52 Mo2 O8 P2 S2 -","- C61 H52 Mo2 O8 P2 S2 -","- C183 H156 Mo6 O24 P6 S6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103369","19.406","","19.406","","10.759","","90","","90","","120","","3508.93","","","","","","","","","","","","","6","P 31 2 1","","","","","","- C35 H37 Fe2 N5 O11 S2 -","- C35 Fe2 N6 O11 S2 -","- C105 Fe6 N18 O33 S6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103370","7.8645","","7.8645","","23.895","","90","","90","","120","","1279.91","","","","","","","","","","","","","4","P 32 2 1","","","","","","- C17 H24 N4 O3 -","- C17 N4 O3 -","- C51 N12 O9 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103371","12.712","","12.712","","41.053","","90","","90","","120","","5745.17","","","","","","","","","","","","","6","P 31 1 2","","","","","","- C48 H106 Cl3 Mn3 N8 O9 -","- C48 Cl3 Mn3 N8 O33 -","- C144 Cl9 Mn9 N24 O99 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103372","8.986","","8.986","","19.04","","90","","90","","120","","1331.47","","","","","","","","","","","","","6","P 32 2 1","","","","","","- C10 H7 Cr2 Cu N2 O10 -","- C10 H6 Cr2 Cu N2 O10 -","- C30 H18 Cr6 Cu3 N6 O30 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103373","9.28","","9.28","","19.329","","90","","90","","120","","1441.57","","","","","","","","","","","","","4","P 31 2 1","","","","","","- C20 H22 N4 O2 -","- C20 H22 N4 O2 -","- C60 H66 N12 O6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103374","22.753","","22.753","","53.02","","90","","90","","120","","23771","","","","","","","","","","","","","4","P 32 2 1","","","","","","- C216 H180 Hg32 Se50 -","- C216 Hg32 Se50 -","- C648 Hg96 Se150 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103375","14.305","","14.305","","32.852","","90","","90","","120","","5821.95","","","","","","","","","","","","","6","P 32 2 1","","","","","","- C22 H28 I O2 P2 V -","- C22 I O2 P2 V -","- C198 I9 O18 P18 V9 -","9","1.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103376","9.865","","9.865","","44.179","","90","","90","","120","","3723.41","","","","","","","","","","","","","5","P 32 2 1","","","","","","- C56 H42 N4 O9 Zn2 -","- C56 N4 O9 Zn2 -","- C168 N12 O27 Zn6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103377","11.026","","11.026","","27.253","","90","","90","","120","","2869.33","","","","","","","","","","","","","7","P 32 2 1","","","","","","- C37 H44 Cl Fe2 N2 O6 Pd2 -","- C37 H44 Cl2 Fe2 N2 O6 Pd2 -","- C111 H132 Cl6 Fe6 N6 O18 Pd6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103378","12.857","","12.857","","40.961","","90","","90","","120","","5863.82","","","","","","","","","","","","","6","P 31 1 2","","","","","","- C48 H110 Br3 Mn3 N8 O39 -","- C48 H72 Br3 Mn3 N8 O41 -","- C144 H216 Br9 Mn9 N24 O123 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103379","15.055","","15.066","","6.886","","90","","90","","120","","1352.62","","","","","","","","","","","","","5","P 64","","","","","","- C18 H16 Cl2 N2 O5 -","- C18 H16 Cl2 N2 O5 -","- C54 H48 Cl6 N6 O15 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103380","11.053","","11.053","","9.889","","90","","90","","120","","1046.27","","","","","","","","","","","","","5","P 31 2 1","","","","","","- C10 H20 Co N2 O9.5 -","- C10 H12 Co N2 O10 -","- C30 H36 Co3 N6 O30 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103381","12.115","","12.115","","36.851","","90","","90","","120","","4684.11","","","","","","","","","","","","","3","P 32 2 1","","","","","","- C30.5 H47 O9.5 -","- C29 O9 -","- C174 O54 -","6","1","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103382","15.914","","15.914","","11.658","","90","","90","","120","","2556.9","","","","","","","","","","","","","5","P 64","","","","","","- C32 H42 N2 P2 Si2 -","- C38 N2 P2 Si2 -","- C114 N6 P6 Si6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103383","8.539","","8.539","","28.123","","90","","90","","120","","1775.85","","","","","","","","","","","","","5","P 31 2 1","","","","","","- C24 H38 N2 O2 Os -","- C24 N2 O2 Os -","- C72 N6 O6 Os3 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103384","15.71","","15.71","","40.067","","90","","90","","120","","8563.87","","","","","","","","","","","","","6","P 32 2 1","","","","","","- C50 H46 N5 O21 P4 Pr -","- C50 N5 O21 P4 Pr -","- C300 N30 O126 P24 Pr6 -","6","1","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103385","12.846","","12.846","","8.138","","90","","90","","120","","1163.01","","","","","","","","","","","","","4","P 31 2 1","","","","","","- C18 H18 N2 O2 -","- C18 H18 N2 O2 -","- C54 H54 N6 O6 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103386","17.618","","17.618","","17.618","","74.98","","74.98","","74.98","","4992.03","","","","","","","","","","","","","7","R 3 2 :R","P 3* 2","155","","","","- C35 H35 B F4 N3 Nb2 O4 -","- C36 B1.33333 F8 N4 Nb2 O5 -","- C108 B4 F24 N12 Nb6 O15 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199474","2020-10-21","18:00:00",""
"2103387","12.722","","12.722","","26.127","","90","","90","","120","","3662.11","","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C8 H20 O4 S2 Si2 -","- C8 H20 O4 S2 Si2 -","- C72 H180 O36 S18 Si18 -","9","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","208365","2020-10-21","18:00:00",""
"2103388","38.26","","38.26","","5.605","","90","","90","","120","","7105.52","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C6 H6 O2.04 S0.02 -","- C6 H6 O2 -","- C324 H324 O108 -","54","3","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2103389","16.861","","16.861","","5.611","","90","","90","","120","","1381.46","","","","","","","","","","","","","4","R 3 m :H","R 3 -2""","160","","","","- C15 H21 Ni3 P3 -","- C15 Ni3 P3 -","- C45 Ni9 P9 -","3","0.166667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","208817","2020-10-21","18:00:00",""
"2103390","12.342","","12.342","","17.412","","90","","90","","120","","2296.94","","","","","","","","","","","","","5","R 3 2","","","","","","- C18 H36 Bi P3 S6 -","- C18 H36 Bi P3 S6 -","- C54 H108 Bi3 P9 S18 -","3","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103391","7.5675","","7.5675","","34.703","","90","","90","","120","","1721.09","","","","","","","","","","","","","6","R -3 :H","-R 3","148","","","","- C3 H6 B2 F8 O6 Ru -","- C3 H6 B2 F8 O6 Ru -","- C18 H36 B12 F48 O36 Ru6 -","6","0.333333","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","208365","2020-10-21","18:00:00",""
"2103392","14.555","","14.555","","11.446","","90","","90","","120","","2099.95","","","","","","","","","","","","","3","R -3 m","","","","","","- C24 H54 N8 -","- C42 N8 -","- C126 N24 -","3","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103393","11.538","","11.538","","25.818","","90","","90","","120","","2976.56","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- C48 H42 Ge2 -","- C48 Ge2 -","- C144 Ge6 -","3","0.166667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","208365","2020-10-21","18:00:00",""
"2103394","14.411","","14.411","","16.658","","90","","90","","120","","2996","","","","","","","","","","","","","5","R -3 m","","","","","","- C15 H9 O9 Os3 Rh -","- C15 H9 O9 Os3 Rh -","- C90 H54 O54 Os18 Rh6 -","6","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103395","7.967","","7.967","","27.439","","90","","90","","120","","1508.3","","","","","","","","","","","","","5","R 3 2","","","","","","- C12 H24 Bi N5 O12 -","- C12 Bi N5 O12 -","- C36 Bi3 N15 O36 -","3","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103396","9.8243","","9.8243","","22.098","","90","","90","","120","","1847.08","","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C H B11 Br11 Cs -","- B12 Br12 Cs2 -","- B36 Br36 Cs6 -","3","0.166667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","208365","2020-10-21","18:00:00",""
"2103397","12.209","","12.209","","12.209","","90","","90","","90","","1819.87","","","","","","","","","","","","","4","I -4 3 m","","","","","","- C28 H60 Ga4 S4 -","- C40 Ga4 S4 -","- C80 Ga8 S8 -","2","0.0416667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103398","12.346","","12.346","","12.346","","90","","90","","90","","1881.82","","","","","","","","","","","","","4","I -4 3 m","","","","","","- C28 H60 Ga4 Se4 -","- C40 Ga4 Se4 -","- C80 Ga8 Se8 -","2","0.0416667","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103399","24.469","","24.469","","10.581","","90","","90","","120","","5486.43","","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C16 H20 Cu F6 O6 -","- C16 H20 Cu F6 O6 -","- C144 H180 Cu9 F54 O54 -","9","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","208365","2020-10-21","18:00:00",""
"2103400","8.114","","8.114","","35.96","","90","","90","","120","","2050.31","","","","","","","","","","","","","6","R 3 2","","","","","","- C12 H36 Bi3 Cl3 N6 O12 -","- C12 Bi3 Cl4 N6 O11 -","- C36 Bi9 Cl12 N18 O33 -","3","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103401","15.445","","15.445","","21.06","","90","","90","","120","","4350.76","","","","","","","","","","","","","7","R 3 2","","","","","","- C18 H74 Cl12 Cr3 Fe N18 O -","- C18 Cl14 Cr3 Fe N18 O6 -","- C54 Cl42 Cr9 Fe3 N54 O18 -","3","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103402","15.346","","15.346","","20.88","","90","","90","","120","","4258.45","","","","","","","","","","","","","7","R 3 2","","","","","","- C18 H74 Cl12 Co3 Fe N18 O -","- C18 Cl15 Co3 Fe N18 O2 -","- C54 Cl45 Co9 Fe3 N54 O6 -","3","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103403","14.138","","14.138","","51.536","","90","","90","","120","","8921.08","","","","","","","","","","","","","7","R -3 :H","-R 3","148","","","","- C68 H56 Ag Cl N4 O4 P4 -","- C72 Ag Cl O8 P4 -","- C432 Ag6 Cl6 O48 P24 -","6","0.333333","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","208365","2020-10-21","18:00:00",""
"2103404","17.436","","17.436","","10.907","","90","","90","","120","","2871.64","","","","","","","","","","","","","5","R 3 2","","","","","","- C27 H33 N3 O13 Ru3 -","- C27 H33 N3 O13 Ru3 -","- C81 H99 N9 O39 Ru9 -","3","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103405","28.042","","28.042","","28.042","","118.64","","118.64","","118.64","","6636.45","","","","","","","","","","","","","4","R -3 :R","P 3* 2","148","","","","- C62 H70 N8 O6 -","- C62 N8 O6 -","- C186 N24 O18 -","3","0.5","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199474","2020-10-21","18:00:00",""
"2103406","11.308","","11.308","","52.56","","90","","90","","120","","5820.46","","","","","","","","","","","","","7","R -3 m","","","","","","- C26 H56 Au B Cl6 F4 P2 -","- C25 H55 Au0.5 B Cl6 F7 P -","- C150 H330 Au3 B6 Cl36 F42 P6 -","6","","BK0117","Marsh, Richard E.","The space groups of point group <i>C</i>~3~: some corrections, some comments","Acta Crystallographica Section B","2002","58","5","893","899","10.1107/S0108768102011758","","","","","","","","","","","","","","","","","","","","","has coordinates","199473","2020-10-21","18:00:00",""
"2103407","12.28593","0.00006","8.53351","0.00004","8.49385","0.00004","90","","90","","90","","890.513","0.007","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","?","- C40 H48 N8 -","- C40 H48 N8 -","","","BM0051","Nowell, Harriott; Attfield, J. Paul; Cole, Jason C.","The use of restraints in Rietveld refinement of molecular compounds; a case study using the crystal structure determination of tryptamine free base","Acta Crystallographica Section B","2002","58","5","835","840","10.1107/S0108768102011370","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103408","18.7407","0.0008","18.7407","0.0008","9.1004","0.0004","90","","90","","90","","3196.2","0.2","273","","273","","","","","","","","","5","I 41/a :2","-I 4ad","88","","ortho-toluenesulfonamide","","- C7 H9 N O2 S -","- C7 H9 N O2 S -","- C112 H144 N16 O32 S16 -","16","1","BM0052","Tremayne, Maryjane; Seaton, Colin C.; Glidewell, Christopher","Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique","Acta Crystallographica Section B","2002","58","5","823","834","10.1107/S0108768102011928","","","1.54056","CuKα~1~","","","","","","","","","","3.417","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103409","8.8424","0.0003","13.4933","0.0004","7.0732","0.0002","90","","100.466","0.002","90","","829.89","0.04","273","","273","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-nitrobenzenesulfonamide","","- C6 H6 N2 O4 S -","- C6 H6 N2 O4 S -","- C24 H24 N8 O16 S4 -","4","1","BM0052","Tremayne, Maryjane; Seaton, Colin C.; Glidewell, Christopher","Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique","Acta Crystallographica Section B","2002","58","5","823","834","10.1107/S0108768102011928","","","1.54056","CuKα","","","","","","","","","","5.812","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103410","7.7169","0.0002","8.0514","0.0002","7.0334","0.0002","90","","110.274","0.001","90","","409.924","0.019","273","","273","","","","","","","","","5","P 1 21 1","P 2yb","4","","3-nitrobenzenesulfonamide","","- C6 H6 N2 O4 S -","- C6 H6 N2 O4 S -","- C12 H12 N4 O8 S2 -","2","1","BM0052","Tremayne, Maryjane; Seaton, Colin C.; Glidewell, Christopher","Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique","Acta Crystallographica Section B","2002","58","5","823","834","10.1107/S0108768102011928","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103411","8.178","","14.347","","7.628","","90","","100.31","","90","","880.541","","","","298","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","catena-((2-pyrazine-1,4-diyl)-tetrakis(2-acetato-O,O')-dimolybdenum (II))","","- C12 H16 Mo2 N2 O8 -","- C12 Mo2 N2 O8 -","- C24 Mo4 N4 O16 -","2","0.25","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103412","8.091","","15.818","","7.864","","90","","103.05","","90","","980.468","","","","298","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","catena-((2-(1,4-diazobicyclo[2.2.2]-octane-1,4-diyl)-tetrakis(2-acetato-O,O')- dimolybdenum (II))","","- C14 H24 Mo2 N2 O8 -","- C8 Mo2 N2 O8 -","- C16 Mo4 N4 O16 -","2","0.25","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103413","23.2","","8.472","","14.801","","90","","118.41","","90","","2558.78","","","","298","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-((2-(4,4-bipyridine)-1,4-diyl)-tetrakis(2-acetato-O,O')- dimolybdenum (II))","","- C22 H28 Mo2 N2 O9 -","- C18 Mo2 N2 O8 -","- C72 Mo8 N8 O32 -","4","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103414","15.804","","16.73","","16.348","","90","","110.21","","90","","4056.31","","","","300","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","[(tris-(2-pyridylmethyl)amine)BrV(_-O)VBr(tris-(2-pyridylmethyl)amine)]Br. H2O","","- C36 H40 Br4 N6 O3 V2 -","- C36 Br4 N8 O3 V2 -","- C144 Br16 N32 O12 V8 -","4","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103415","19.531","","11.459","","8.067","","90","","90","","90","","1805.44","","","","298","","","","","","","","","3","C m c 21","C 2c -2","36","","4-Methyl-2,6-bis(4-methylbenzylidene)cyclohexanone","","- C23 H24 O -","- C23 O -","- C92 O4 -","4","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103416","21.838","","9.291","","9.647","","90","","90","","90","","1957.35","","","","298","","","","","","","","","4","C m c 21","C 2c -2","36","","2,6-bis(4-dimethylaminobenzylidene)cyclohexanone","","- C24 H28 N2 O -","- C24 N2 O -","- C96 N8 O4 -","4","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103417","9.674","","12.942","","6.994","","99.26","","108.92","","87.4","","817.529","","","","296","","","","","","","","","6","P -1","-P 1","2","","K[Cr(tetramethylenediamine-N,N,N',N'-tetraacetate)].H2O","","- C12 H18 Cr K N2 O9 -","- C12 Cr K N2 O9 -","- C24 Cr2 K2 N4 O18 -","2","1","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103418","9.409","","13.743","","7.519","","104.391","","95.457","","93.973","","933.127","","","","293","","","","","","","","","3","P -1","-P 1","2","","{2(11,11-dimethyl-3,4:8,9-dibenzobicyclo[4.4.1]undeca-3,8-diene)- (tetracyanoethylene)}","","- C48 H48 N4 -","- C48 N4 -","- C48 N4 -","1","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103419","11.529","","22.081","","16.544","","90","","108.28","","90","","3999.1","","","","295","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tetrakis(-phenylsulfido)tricarbonyl-manganese","","- C36 H20 Mn4 O12 S4 -","- C36 Mn4 O12 S4 -","- C144 Mn16 O48 S16 -","4","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103420","19.177","","8.199","","16.246","","90","","100.1","","90","","2514.81","","","","300","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","[Cu(H2O)(phenanthroline)2](ClO4)2","","- C24 H18 Cl2 Cu N4 O9 -","- C24 H18 Cu N4 O -","- C96 H72 Cu4 N16 O4 -","4","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","199607","2020-10-21","18:00:00",""
"2103421","16.854","","15.626","","19.144","","90","","114.785","","90","","4577.36","","","","193","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","{[Ni(1,4-bis(4-pyridyl)benzene)2-(H2O)2](benzene).-5MeOH.2(NO3)2}","","- C43 H54 N6 Ni O13 -","- C43 N6 Ni O14 -","- C172 N24 Ni4 O56 -","4","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103422","13.6359","","24.875","","15.217","","90","","99.604","","90","","5089.16","","","","193","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","{[Ni(1,4-bis(4-pyridyl)anthracene)2(NO3)2].2(nitrobenzene)}","","- C60 H42 N8 Ni O10 -","- C48 N4 Ni -","- C192 N16 Ni4 -","4","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103423","23.522","","5.459","","8.781","","90","","96.66","","90","","1119.93","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","2,2'-Bi-1H-imidazolium dipicrate","","- C18 H12 N10 O14 -","- C18 N10 O14 -","- C36 N20 O28 -","2","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103424","29.422","","12.304","","5.071","","90","","94.06","","90","","1831.14","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","{tris(2,2'-bi-1H-imidazole) bis(2-(2-1H-imidazolyl)-1H-imidazolium) bis(iodide)","","- C30 H32 I2 N20 -","- C30 I2 N20 -","- C60 I4 N40 -","2","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103425","8.982","","20.803","","5.794","","90.51","","102.92","","99.65","","1039.07","","","","","","","","","","","","","6","P -1","-P 1","2","","_-( bis(ethylenedithio)tetrafulvalene)2 (CsCd)(SCN)4","","- C24 H16 Cd Cs N4 S20 -","- C24 Cd Cs N4 S20 -","- C24 Cd Cs N4 S20 -","1","0.5","BM0053","Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe","Some errors from the crystallographic literature, some amplifications and a questionable result","Acta Crystallographica Section B","2002","58","5","884","892","10.1107/S0108768102010261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103426","6.6524","0.0005","6.9466","0.0004","16.0497","0.0009","90","","90","","90","","741.68","0.08","295","2","295","2","","","","","","","","5","P n m a","-P 2ac 2n","62","aminoguanidinium pentafluorozirconate","aminoguanidinium pentafluorozirconate","","- C H7 F5 N4 Zr -","- C H7 F5 N4 Zr -","- C4 H28 F20 N16 Zr4 -","4","0.5","BR0112","Ross II, C. R.; Bauer, M. R.; Nielson, R. M.; Abrahams, S. C.","Aminoguanidinium(1+) pentafluorozirconate: multiple redetermination and comparisons","Acta Crystallographica Section B","2002","58","5","841","848","10.1107/S0108768102012624","","","0.71065","MoKα","","0.0322","0.0278","","0.0759","0.0737","0.076","","","","","","1.221","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103427","6.6404","0.0006","6.8981","0.0005","15.9872","0.0009","90","","90","","90","","732.31","0.09","200","2","200","2","","","","","","","","5","P n m a","-P 2ac 2n","62","aminoguanidinium pentafluorozirconate","aminoguanidinium pentafluorozirconate","","- C H7 F5 N4 Zr -","- C H7 F5 N4 Zr -","- C4 H28 F20 N16 Zr4 -","4","0.5","BR0112","Ross II, C. R.; Bauer, M. R.; Nielson, R. M.; Abrahams, S. C.","Aminoguanidinium(1+) pentafluorozirconate: multiple redetermination and comparisons","Acta Crystallographica Section B","2002","58","5","841","848","10.1107/S0108768102012624","","","1.5418","CuKα","","0.0188","0.0186","","0.0456","0.0455","0.046","","","","","","1.339","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103428","6.6485","0.0004","6.934","0.0004","16.0344","0.0004","90","","90","","90","","739.2","0.06","283","2","283","0.2","","","","","","","","5","P n m a","-P 2ac 2n","62","aminoguanidinium pentafluorozirconate","aminoguanidinium pentafluorozirconate","","- C H7 F5 N4 Zr -","- C H7 F5 N4 Zr -","- C4 H28 F20 N16 Zr4 -","4","0.5","BR0112","Ross II, C. R.; Bauer, M. R.; Nielson, R. M.; Abrahams, S. C.","Aminoguanidinium(1+) pentafluorozirconate: multiple redetermination and comparisons","Acta Crystallographica Section B","2002","58","5","841","848","10.1107/S0108768102012624","","","0.71065","MoKα","","0.0167","","","0.0408","0.0396","0.0408","","","","","","1.199","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103429","6.035","0.001","8.39","0.001","9.389","0.002","84.29","0.01","76.37","0.01","77.95","0.01","451.2","0.14","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","(1R*,2R*)-trans-2-hydroxy-1-cyclooctanecarboxylic acid","","- C9 H16 O3 -","- C9 H16 O3 -","- C18 H32 O6 -","2","1","DE0017","Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna","Predictable close-packing similarities between <i>cis</i>- and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxylic acids and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxamide","Acta Crystallographica Section B","2002","58","5","855","863","10.1107/S0108768102009631","","","0.71073","MOkα","","0.0693","0.0442","","","0.1284","0.1417","","","","","","0.949","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103430","6.76","0.001","7.314","0.001","11.217","0.001","79.22","0.01","74.12","0.01","69.45","0.01","496.93","0.12","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","(1R*,2R*)-trans-2-hydroxy-1-cyclooctanecarboxamide ?","","- C9 H17 N O2 -","- C9 H17 N O2 -","- C18 H34 N2 O4 -","2","1","DE0017","Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna","Predictable close-packing similarities between <i>cis</i>- and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxylic acids and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxamide","Acta Crystallographica Section B","2002","58","5","855","863","10.1107/S0108768102009631","","","0.71073","MOkα","","0.1043","0.0431","","","0.1225","0.1464","","","","","","0.837","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103431","11.082","0.001","7.618","0.001","11.579","0.001","90","","105.67","0.01","90","","941.2","0.18","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","(1R*,2S*)-cis-2-hydroxy-1-cyclooctanecarboxylic acid","","- C9 H16 O3 -","- C9 H16 O3 -","- C36 H64 O12 -","4","1","DE0017","Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna","Predictable close-packing similarities between <i>cis</i>- and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxylic acids and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxamide","Acta Crystallographica Section B","2002","58","5","855","863","10.1107/S0108768102009631","","","0.71073","MOkα","","0.1098","0.0502","","","0.1361","0.1543","","","","","","0.847","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103432","8.997","0.005","14.866","0.006","6.499","0.003","92.03","0.03","89.92","0.06","107.01","0.04","830.7","0.7","180","0.2","","","","","","","","","","4","P -1","-P 1","2","","","","- H8 O16 P4 Tl4 -","- H8 O16 P4 Tl4 -","- H16 O32 P8 Tl8 -","2","1","NA0131","Álvarez-Otero, E.; Madariaga, G.; Peral, I.; Folcia, C. L.; Ríos, S.","Structural study of the low-temperature phase of TlH~2~PO~4~ at 180K","Acta Crystallographica Section B","2002","58","5","750","759","10.1107/S0108768102010066","","","0.71073","MoKα","","0.1001","0.0631","","","0.1656","0.1801","","","","1.75","1.75","1.32","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103433","8.997","0.005","14.866","0.006","6.499","0.003","92.03","0.03","89.92","0.06","107.01","0.04","830.7","0.7","180","0.2","","","","","","","","","","4","P -1","-P 1","2","","","","- H8 O16 P4 Tl4 -","- H8 O16 P4 Tl4 -","- H16 O32 P8 Tl8 -","2","1","NA0131","Álvarez-Otero, E.; Madariaga, G.; Peral, I.; Folcia, C. L.; Ríos, S.","Structural study of the low-temperature phase of TlH~2~PO~4~ at 180K","Acta Crystallographica Section B","2002","58","5","750","759","10.1107/S0108768102010066","","","0.71073","MoKα","","0.1001","0.0631","","","0.1656","0.1801","","","","1.75","1.75","1.32","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103434","30.9616","0.0007","7.8147","0.0002","12.1521","0.0003","90","","109.709","0.0012","90","","2768.02","0.12","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Dimethylamine‒ferrocene-1,1'-dicarboxylic acid (1/1)","","- C14 H17 Fe N O4 -","- C14 H17 Fe N O4 -","- C112 H136 Fe8 N8 O32 -","8","1","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.0343","0.0278","","","0.0678","0.0715","","","","","","1.034","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103435","7.4666","0.0003","10.7846","0.0005","11.3184","0.0006","104.897","0.002","99.153","0.002","105.238","0.002","824.32","0.07","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","1,4-Diazabicyclo[2.2.2]octane‒ferrocene-1,1'-dicarboxylic acid (1/1)","","- C18 H22 Fe N2 O4 -","- C18 H22 Fe N2 O4 -","- C36 H44 Fe2 N4 O8 -","2","1","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.0618","0.04","","","0.0879","0.0972","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103436","7.4018","0.0002","9.2018","0.0003","30.3884","0.0011","90","","101.063","0.0015","90","","2031.29","0.11","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Morpholine‒ferrocene-1,1'-dicarboxylic acid‒water (2/1/1)","","- C20 H30 Fe N2 O7 -","- C20 H30 Fe N2 O7 -","- C80 H120 Fe4 N8 O28 -","4","1","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.0973","0.0466","","","0.0855","0.0998","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103437","6.95","0.0002","10.7645","0.0003","12.526","0.0004","97.878","0.0011","92.096","0.0011","102.998","0.0013","902.27","0.05","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","4,4'-Bipyridyl‒ferrocene-1,1'-dicarboxylic acid (1/1)","","- C22 H18 Fe N2 O4 -","- C22 H18 Fe N2 O4 -","- C44 H36 Fe2 N4 O8 -","2","1","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.0604","0.038","","","0.08","0.0888","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103438","6.349","0.0002","9.6089","0.0004","12.1674","0.0004","98.738","0.002","100.38","0.002","91.229","0.0017","720.76","0.04","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Octylamine‒ferrocene-1,1'-dicarboxylic acid (2/1)","","- C28 H48 Fe N2 O4 -","- C28 H48 Fe N2 O4 -","- C28 H48 Fe N2 O4 -","1","0.5","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.0663","0.0436","","","0.0828","0.0909","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103439","5.988","0.0003","19.475","0.0012","13.434","0.0009","90","","99.058","0.003","90","","1547.09","0.16","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Piperidine‒ferrocene-1,1'-dicarboxylic acid (1/1)","","- C17 H21 Fe N O4 -","- C17 H21 Fe N O4 -","- C68 H84 Fe4 N4 O16 -","4","1","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.0788","0.045","","","0.0948","0.1074","","","","","","1.051","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103440","10.3588","0.0002","11.9612","0.0002","22.7731","0.0005","74.969","0.0008","78.066","0.0008","64.459","0.001","2444.18","0.09","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Dicyclohexylamine-ferrocene-1,1'-dicarboxylic acid‒tetrahydrofuran (2/2/1)","","- C52 H74 Fe2 N2 O9 -","- C52 H74 Fe2 N2 O9 -","- C104 H148 Fe4 N4 O18 -","2","1","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.0615","0.0407","","","0.0928","0.1022","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103441","9.736","0.0019","13.661","0.003","22.855","0.005","97.51","0.03","99.09","0.03","91.11","0.03","2973.4","1.1","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Tris-(2-aminoethyl)amine‒ferrocene-1,1'-dicarboxylic acid (2/3)","","- C48 H66 Fe3 N8 O12 -","- C48 H66 Fe3 N8 O12 -","- C96 H132 Fe6 N16 O24 -","2","1","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.0807","0.0624","","","0.1525","0.1604","","","","","","1.093","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103442","12.6828","0.0004","13.2119","0.0004","14.3107","0.0004","64.487","0.0014","68.446","0.0012","72.255","0.0015","1981.88","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Tyramne‒ferrocene-1,1'-dicarboxylic acid (2/1)","","- C28 H32 Fe N2 O6 -","- C28 H32 Fe N2 O6 -","- C84 H96 Fe3 N6 O18 -","3","1.5","NA0136","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2002","58","5","786","802","10.1107/S010876810200976X","","","0.71073","MoKα","","0.094","0.0563","","","0.1295","0.1504","","","","","","1.033","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103443","8.0664","0.0004","10.7191","0.0005","14.5692","0.0009","90","","99.026","0.002","90","","1244.12","0.11","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-Nitrobenzylidene-2'-iodoaniline","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","1","NA0138","Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.","Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","5","864","876","10.1107/S0108768102009941","","","0.71073","MoKα","","0.0846","0.0401","","","0.0633","0.0736","","","","","","0.982","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103444","7.9059","0.0003","22.623","0.0007","7.6095","0.0002","90","","113.755","0.001","90","","1245.69","0.07","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","23-Nitrobenzylidene-2'-iodoaniline","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","1","NA0138","Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.","Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","5","864","876","10.1107/S0108768102009941","","","0.71073","MoKα","","0.0459","0.0385","","","0.0972","0.1012","","","","","","1.067","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103445","10.1401","0.0007","13.7454","0.001","9.7829","0.0006","90","","113.961","0.004","90","","1246.03","0.15","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Nitrobenzylidene-2'-iodoanilinb-Nitrobenzylidene-2'-iodoanilin","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","1","NA0138","Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.","Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","5","864","876","10.1107/S0108768102009941","","","0.71073","MoKα","","0.0746","0.0423","","","0.0871","0.0981","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103446","12.0589","0.0006","4.5562","0.0002","22.9725","0.0014","90","","97.397","0.0018","90","","1251.67","0.11","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Nitrobenzylidene-3'-iodoaniline","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","1","NA0138","Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.","Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","5","864","876","10.1107/S0108768102009941","","","0.71073","MoKα","","0.0574","0.032","","","0.0556","0.0627","","","","","","0.945","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103447","7.4741","0.0003","11.3487","0.0004","14.2039","0.0006","90","","90","","90","","1204.79","0.08","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3-Nitrobenzylidene-3'-iodoaniline","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","1","NA0138","Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.","Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","5","864","876","10.1107/S0108768102009941","","","0.71073","MoKα","","0.0662","0.0475","","","0.094","0.1003","","","","","","1.003","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103448","7.1179","0.0002","12.3905","0.0003","13.6983","0.0005","90","","90","","90","","1208.11","0.06","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","4-Nitrobenzylidene-3'-iodoaniline","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","1","NA0138","Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.","Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","5","864","876","10.1107/S0108768102009941","","","0.71073","MoKα","","0.0331","0.0288","","","0.0689","0.0783","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103449","52.458","0.002","4.3786","0.0002","23.5973","0.0013","90","","114.185","0.002","90","","4944.4","0.4","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2-Nitrobenzylidene-4'-iodoaniline","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C208 H144 I16 N32 O32 -","16","2","NA0138","Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.","Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","5","864","876","10.1107/S0108768102009941","","","0.71073","MoKα","","0.1931","0.0594","","","0.0716","0.0986","","","","","","0.839","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103450","7.2646","0.0001","11.8251","0.0002","15.0057","0.0003","103.246","0.0006","98.3999","0.0007","91.6291","0.001","1238.74","0.04","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","3-Nitrobenzylidene-4'-iodoaniline","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","2","NA0138","Glidewell, Christopher; Howie, R. Alan; Low, John N.; Skakle, Janet M. S.; Wardell, Solange M. S. V.; Wardell, James L.","Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H···O hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions","Acta Crystallographica Section B","2002","58","5","864","876","10.1107/S0108768102009941","","","0.71073","MoKα","","0.0347","0.0299","","","0.0741","0.0769","","","","","","1.026","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103451","8.692","0.001","9.216","0.001","6.146","0.001","95.094","0.003","95.492","0.003","64.5","0.003","441.71","0.1","120","","120","","","","","","","","","4","P -1","-P 1","2","Barium oxalate hemihydrate","","","- C4 H2 Ba2 O9 -","- C4 H2 Ba2 O9 -","- C8 H4 Ba4 O18 -","2","1","OS0083","Christensen, Axel Nørlund; Hazell, Rita Grønbæk; Madsen, Ian Charles","Synthesis and characterization of the barium oxalates BaC~2~O~4~·0.5H~2~O, α-BaC~2~O~4~ and β-BaC~2~O~4~","Acta Crystallographica Section B","2002","58","5","808","814","10.1107/S0108768101020717","","","0.71073","MoKα","","","0.05","","","","0.054","","","","","","1.2","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103452","14.1635","0.0008","14.1635","0.0008","9.8702","0.0005","90","","90","","120","","1714.74","0.16","150","2","150","2","","","","","","","","4","P 61","P 61","169","","L-Ala-L-Val acetonitrile solvate","","- C8.7 H17.05 N2.35 O3 -","- C8.827 H16 N2.376 O3 -","- C52.962 H96 N14.256 O18 -","6","1","OS0094","Görbitz, Carl Henrik","An exceptionally stable peptide nanotube system with flexible pores","Acta Crystallographica Section B","2002","58","5","849","854","10.1107/S0108768102012314","","","0.71073","MoKα","","0.0431","0.0352","","","0.0861","0.0903","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103453","14.2957","0.0003","14.2957","0.0003","9.9077","0.0002","90","","90","","120","","1753.53","0.06","150","2","150","2","","","","","","","","4","P 61","P 61","169","","L-Ala-L-Val","","- C8 H16 N2 O3 -","- C8 H16 N2 O3 -","- C48 H96 N12 O18 -","6","1","OS0094","Görbitz, Carl Henrik","An exceptionally stable peptide nanotube system with flexible pores","Acta Crystallographica Section B","2002","58","5","849","854","10.1107/S0108768102012314","","","0.71073","MoKα","","0.0438","0.0358","","","0.0906","0.0952","","","","","","1.042","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103454","14.3102","0.001","14.3102","0.001","9.8997","0.0007","90","","90","","120","","1755.7","0.2","150","2","150","2","","","","","","","","4","P 61","P 61","169","","L-Ala-L-Val methanol solvate","","- C10 H16 N2 O3 -","- C9.886 H16 N2 O3 -","- C59.316 H96 N12 O18 -","6","1","OS0094","Görbitz, Carl Henrik","An exceptionally stable peptide nanotube system with flexible pores","Acta Crystallographica Section B","2002","58","5","849","854","10.1107/S0108768102012314","","","0.71073","MoKα","","0.0661","0.0562","","","0.1452","0.1511","","","","","","1.23","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103455","28.7247","0.0016","28.7247","0.0016","9.9009","0.0008","90","","90","","120","","7074.8","0.8","150","2","293","2","","","","","","","","4","P 61","P 61","169","","L-Ala-L-Val 2-propanol solvate","","- C8.51 H15.6 N2 O3.44 -","- C8.53475 H15.5857 N1.997 O3.46125 -","- C204.834 H374.058 N47.928 O83.07 -","24","4","OS0094","Görbitz, Carl Henrik","An exceptionally stable peptide nanotube system with flexible pores","Acta Crystallographica Section B","2002","58","5","849","854","10.1107/S0108768102012314","","","0.71073","MoKα","","0.1015","0.1006","","","0.2703","0.2707","","","","","","1.195","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103456","10.1053","0.0002","10.1053","0.0002","10.1053","0.0002","90","","90","","90","","1031.92","0.04","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Er K2 O12 P3 Ti -","- Er K2 O12 P3 Ti -","- Er4 K8 O48 P12 Ti4 -","4","0.333333","OS0095","Norberg, Stefan T.","New phosphate langbeinites, K~2~<i>M</i>Ti(PO~4~)~3~ (<i>M</i> = Er, Yb or Y), and an alternative description of the langbeinite framework","Acta Crystallographica Section B","2002","58","5","743","749","10.1107/S0108768102013782","","","0.71073","MoKα","","0.025","0.023","","0.077","0.074","0.077","","","1.06","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103457","10.0939","0.0008","10.0939","0.0008","10.0939","0.0008","90","","90","","90","","1028.44","0.14","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- K2 O12 P3 Ti Yb -","- K2 O12 P3 Ti Yb -","- K8 O48 P12 Ti4 Yb4 -","4","0.333333","OS0095","Norberg, Stefan T.","New phosphate langbeinites, K~2~<i>M</i>Ti(PO~4~)~3~ (<i>M</i> = Er, Yb or Y), and an alternative description of the langbeinite framework","Acta Crystallographica Section B","2002","58","5","743","749","10.1107/S0108768102013782","","","0.71073","MoKα","","0.032","0.022","","0.066","0.058","0.066","","","1.081","","","1.081","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103458","10.1318","0.0006","10.1318","0.0006","10.1318","0.0006","90","","90","","90","","1040.06","0.11","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- K2 O12 P3 Ti Y -","- K2 O12 P3 Ti Y -","- K8 O48 P12 Ti4 Y4 -","4","0.333333","OS0095","Norberg, Stefan T.","New phosphate langbeinites, K~2~<i>M</i>Ti(PO~4~)~3~ (<i>M</i> = Er, Yb or Y), and an alternative description of the langbeinite framework","Acta Crystallographica Section B","2002","58","5","743","749","10.1107/S0108768102013782","","","0.71073","MoKα","","0.108","0.047","","0.18","0.123","0.18","","","1.188","","","1.188","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103459","9.8001","0.0002","9.8001","0.0002","9.8001","0.0002","90","","90","","90","","941.22","0.03","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","","","- Cr K2 O12 P3 Ti -","- Cr K2 O12 P3 Ti -","- Cr4 K8 O48 P12 Ti4 -","4","0.333333","OS0095","Norberg, Stefan T.","New phosphate langbeinites, K~2~<i>M</i>Ti(PO~4~)~3~ (<i>M</i> = Er, Yb or Y), and an alternative description of the langbeinite framework","Acta Crystallographica Section B","2002","58","5","743","749","10.1107/S0108768102013782","","","0.71073","MoKα","","0.018","0.016","","0.052","0.05","0.052","","","1.047","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103460","6.134","0.0002","7.9324","0.0003","7.7541","0.0003","90","","94.966","0.001","90","","375.88","0.02","118","2","118","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","ammonium persulphate-d8","","- H8 N2 O8 S2 -","- H8 N2 O8 S2 -","- H16 N4 O16 S4 -","2","0.5","SN0024","Schmidt, Thorsten; Schmitt, Heike; Zimmermann, Herbert; Haeberlen, Ulrich; Lalowicz, Zdzisław T.; Olejniczak, Zbigniew; Oeser, Thomas","Location of the H atoms in ammonium persulphate by deuteron NMR. Verification by X-ray diffraction","Acta Crystallographica Section B","2002","58","5","760","769","10.1107/S0108768102011199","","","0.71073","MoKα","","0.028","0.028","","","0.068","0.069","","","","","","1.067","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103461","17.8141","0.0018","13.89","0.003","17.806","0.0017","90","","89.91","0.03","90","","4405.9","1.1","173","2","173","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","t-butycalix[4]arene:toluene","","","- C51 H64 O4 -","- C51.5 H64 O4 -","- C206 H256 O16 -","4","1","AN0621","Enright, Gary D.; Brouwer, Eric B.; Udachin, Konstantin A.; Ratcliffe, Christopher I.; Ripmeester, John A.","A reexamination of the low-temperature crystal structure of the <i>p-tert</i>-butylcalix[4]arene‒toluene inclusion compound. Differences in spatial averaging with Cu and Mo<i>K</i>α radiation","Acta Crystallographica Section B","2002","58","6","1032","1035","10.1107/S0108768102018803","","","0.71073","MoKα","","0.0696","0.0513","","","0.1218","0.1366","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103462","12.421","0.005","12.056","0.004","13.396","0.003","90","","91.51","0.03","90","","2005.3","1.1","220","2","220","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Paracetamol hemi-dioxane","","","- C10 H13 N O3 -","- C10 H13 N O3 -","- C80 H104 N8 O24 -","8","2","AN0622","Oswald, Iain D. H.; Allan, David R.; McGregor, Pamela A.; Motherwell, W. D. Samuel; Parsons, Simon; Pulham, Colin R.","The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors","Acta Crystallographica Section B","2002","58","6","1057","1066","10.1107/S0108768102015987","","","1.54184","CuKα","","0.0942","0.0702","","","0.2024","0.2243","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103463","10.697","0.0009","11.024","0.0009","9.4896","0.0008","90","","100.684","0.002","90","","1099.65","0.16","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Paracetamol hemi-dimethylpiperazine","","","- C22 H32 N4 O4 -","- C22 H32 N4 O4 -","- C44 H64 N8 O8 -","2","0.5","AN0622","Oswald, Iain D. H.; Allan, David R.; McGregor, Pamela A.; Motherwell, W. D. Samuel; Parsons, Simon; Pulham, Colin R.","The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors","Acta Crystallographica Section B","2002","58","6","1057","1066","10.1107/S0108768102015987","","","0.71073","MoKα","","0.0563","0.0525","","","0.1311","0.1339","","","","","","1.059","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2103464","10.5749","0.0008","11.0221","0.0008","9.3894","0.0007","90","","101.145","0.002","90","","1073.77","0.14","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Paracetamol hemi(N-Methylmorpholine)","","- C21 H29 N3 O5 -","- C21 H29 N3 O5 -","- C42 H58 N6 O10 -","2","0.5","AN0622","Oswald, Iain D. H.; Allan, David R.; McGregor, Pamela A.; Motherwell, W. D. Samuel; Parsons, Simon; Pulham, Colin R.","The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors","Acta Crystallographica Section B","2002","58","6","1057","1066","10.1107/S0108768102015987","","","0.71073","MoKα","","0.0515","0.0408","","","0.104","0.1082","","","","","","0.973","","","","has coordinates,has disorder,has Fobs","211332","2020-10-21","18:00:00",""
"2103465","15.893","0.005","5.1664","0.0017","12.993","0.004","90","","113.633","0.005","90","","977.4","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Paracetamol hemi-piperazine","","","- C20 H28 N4 O4 -","- C20 H28 N4 O4 -","- C40 H56 N8 O8 -","2","0.5","AN0622","Oswald, Iain D. H.; Allan, David R.; McGregor, Pamela A.; Motherwell, W. D. Samuel; Parsons, Simon; Pulham, Colin R.","The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors","Acta Crystallographica Section B","2002","58","6","1057","1066","10.1107/S0108768102015987","","","0.71073","MoKα","","0.1031","0.0779","","","0.1551","0.1652","","","","","","1.179","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2103466","11.2906","0.001","24.103","0.002","11.5526","0.001","90","","96.1484","0.0016","90","","3125.8","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Paracetamol-bipyridine","","","- C18 H17 N3 O2 -","- C18 H17 N3 O2 -","- C144 H136 N24 O16 -","8","2","AN0622","Oswald, Iain D. H.; Allan, David R.; McGregor, Pamela A.; Motherwell, W. D. Samuel; Parsons, Simon; Pulham, Colin R.","The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors","Acta Crystallographica Section B","2002","58","6","1057","1066","10.1107/S0108768102015987","","","0.71073","MoKα","","0.063","0.0471","","","0.1181","0.128","","","","","","1.038","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2103467","7.2791","0.0009","14.6277","0.0018","18.303","0.002","90","","90","","90","","1948.8","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C20 H27 N3 O5 -","- C20 H27 N3 O5 -","- C80 H108 N12 O20 -","4","1","AN0622","Oswald, Iain D. H.; Allan, David R.; McGregor, Pamela A.; Motherwell, W. D. Samuel; Parsons, Simon; Pulham, Colin R.","The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors","Acta Crystallographica Section B","2002","58","6","1057","1066","10.1107/S0108768102015987","","","0.71073","MoKα","","0.0517","0.0462","","","0.0997","0.1028","","","","","","1.066","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2103468","11.63","0.001","11.63","0.001","11.63","0.001","90","","90","","90","","1573","0.2","293","2","273","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al2 Mn3 O12 Si3 -","- Al2 Mn3 O12 Si3 -","- Al16 Mn24 O96 Si24 -","8","0.0833333","AV0058","Gramaccioli, Carlo Maria; Pilati, Tullio; Demartin, Francesco","Atomic displacement parameters for spessartine Mn~3~Al~2~Si~3~O~12~ and their lattice-dynamical interpretation","Acta Crystallographica Section B","2002","58","6","965","969","10.1107/S0108768102017925","","","0.71073","MoKα","","0.036","0.013","","","0.016","","","","0.652","0.84","0.84","","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103469","8.7863","0.0005","8.7863","0.0005","24.667","0.003","90","","90","","90","","1904.3","0.3","200","1","200","1","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","mercuric iodide","","","- Hg I2 -","- Hg I2 -","- Hg16 I32 -","16","0.5","BK0119","Hostettler, Marc; Birkedal, Henrik; Schwarzenbach, Dieter","The structure of orange HgI~2~. I. Polytypic layer structure","Acta Crystallographica Section B","2002","58","6","903","913","10.1107/S010876810201618X","","","0.71073","MoKα","","0.065","0.065","","","0.131","0.131","","","","","","1.066","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103470","8.7863","0.0005","8.7863","0.0005","12.334","0.003","90","","90","","90","","952.2","0.2","200","1","200","1","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","mercuric iodide","","","- Hg I2 -","- Hg I2 -","- Hg8 I16 -","8","0.5","BK0119","Hostettler, Marc; Birkedal, Henrik; Schwarzenbach, Dieter","The structure of orange HgI~2~. I. Polytypic layer structure","Acta Crystallographica Section B","2002","58","6","903","913","10.1107/S010876810201618X","","","0.71073","MoKα","","0.066","0.066","","","0.133","0.133","","","","","","1.066","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103471","12.393","0.0018","12.393","0.0018","24.889","0.005","90","","90","","90","","3822.6","1.1","293","1","293","1","","","","","","","","2","I 41/a c d :2","-I 4bd 2c","142","mercuric iodide","","","- Hg I2 -","- Hg I2 -","- Hg32 I64 -","32","1","BK0120","Hostettler, Marc; Schwarzenbach, Dieter","The structure of orange HgI~2~. II. Diamond-type structure and twinning","Acta Crystallographica Section B","2002","58","6","914","920","10.1107/S0108768102016191","","","0.71073","MoKα","","0.0643","0.045","","","0.0955","0.0977","","","","","","1.783","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103472","11.61","0.004","5.4416","0.0011","12.217","0.005","90","","101.47","0.03","90","","756.4","0.4","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C6 H6 O -","- C6 H6 O -","- C36 H36 O6 -","6","3","BM0050","Allan, David R.; Clark, Stewart J.; Dawson, Alice; McGregor, Pamela A.; Parsons, Simon","Pressure-induced polymorphism in phenol","Acta Crystallographica Section B","2002","58","6","1018","1024","10.1107/S0108768102018797","","","0.71073","MoKα","","0.1146","0.0863","","","0.257","0.2777","","","","","","0.975","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2103473","17.618","0.004","8.1109","0.0016","19.284","0.004","90","","114.44","0.03","90","","2508.7","1.1","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C20 H26 Cl2 N3 O5 P3 -","- C20 H26 Cl2 N3 O5 P3 -","- C80 H104 Cl8 N12 O20 P12 -","4","1","BM0058","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.","Structural investigations of phosphorus‒nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent basicity constants","Acta Crystallographica Section B","2002","58","6","1067","1073","10.1107/S0108768102018608","","","0.71073","MoKα","","0.0614","0.039","","","0.0905","0.1023","","","","","","1.013","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103474","15.3839","0.0004","8.0685","0.0002","24.1935","0.0009","90","","105.877","0.001","90","","2888.46","0.15","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H30 F6 N3 O7 P3 -","- C24 H30 F6 N3 O7 P3 -","- C96 H120 F24 N12 O28 P12 -","4","1","BM0058","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.","Structural investigations of phosphorus‒nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent basicity constants","Acta Crystallographica Section B","2002","58","6","1067","1073","10.1107/S0108768102018608","","","0.71073","MoKα","","0.1175","0.0496","","","0.0922","0.1144","","","","","","0.977","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103475","10.166","0.002","12.105","0.002","13.313","0.003","88.86","0.03","86.54","0.03","78.14","0.03","1600.3","0.6","150","2","150","2","","","","","","","","5","P 1","P 1","1","","","","- C32 H36 N3 O7 P3 -","- C32 H36 N3 O7 P3 -","- C64 H72 N6 O14 P6 -","2","2","BM0058","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.","Structural investigations of phosphorus‒nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent basicity constants","Acta Crystallographica Section B","2002","58","6","1067","1073","10.1107/S0108768102018608","","","0.71073","MoKα","","0.0894","0.0537","","","0.1154","0.1315","","","","","","0.941","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103476","11.8293","0.0002","10.3312","0.0002","21.6318","0.0005","90","","100.203","0.001","90","","2601.84","0.09","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H32 N3 O7 P3 -","- C22 H32 N3 O7 P3 -","- C88 H128 N12 O28 P12 -","4","1","BM0058","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.","Structural investigations of phosphorus‒nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent basicity constants","Acta Crystallographica Section B","2002","58","6","1067","1073","10.1107/S0108768102018608","","","0.71073","MoKα","","0.0793","0.0518","","","0.1322","0.1525","","","","","","1","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103477","10.519","0.002","12.694","0.003","14.34","0.003","114.81","0.03","93.81","0.03","103.59","0.03","1659.6","0.8","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H40 N5 O6 P3 -","- C32 H40 N5 O6 P3 -","- C64 H80 N10 O12 P6 -","2","1","BM0058","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.","Structural investigations of phosphorus‒nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent basicity constants","Acta Crystallographica Section B","2002","58","6","1067","1073","10.1107/S0108768102018608","","","0.71073","MoKα","","0.0514","0.0392","","","0.1019","0.1203","","","","","","0.647","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103478","9.5003","0.0002","10.421","0.0003","17.1257","0.0003","92.598","0.002","90.645","0.002","108.799","0.001","1602.79","0.06","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H46 N5 O5 P3 -","- C28 H46 N5 O5 P3 -","- C56 H92 N10 O10 P6 -","2","1","BM0058","Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.","Structural investigations of phosphorus‒nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent basicity constants","Acta Crystallographica Section B","2002","58","6","1067","1073","10.1107/S0108768102018608","","","0.71073","MoKα","","0.0608","0.0452","","","0.1145","0.1248","","","","","","1.007","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103479","3.9544","0.0007","26.767","0.006","5.6961","0.0008","90","","90","","90","","602.92","0.19","","","","","","","","","","","","3","","","","","","","- Nb2 O7 Sr2 -","","","4","","CK0015","Daniels, Peter; Tamazyan, Rafael; Kuntscher, Christine A.; Dressel, Martin; Lichtenberg, Frank; van Smaalen, Sander","The incommensurate modulation of the structure of Sr~2~Nb~2~O~7~","Acta Crystallographica Section B","2002","58","6","970","976","10.1107/S010876810201741X","","","0.5","X-ray","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103480","19.559","0.002","5.0296","0.0006","28.407","0.004","90","","90.553","0.002","90","","2794.4","0.6","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","DL-arginine_semimalonate","","","- C9 H20 N4 O7 -","- C9 H20 N4 O7 -","- C72 H160 N32 O56 -","8","1","DE0019","Saraswathi, N. T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XL. Conformational variability, recurring and new features of aggregation, and effect of chirality in the malonic acid complexes of <small>DL</small>- and <small>L</small>-arginine","Acta Crystallographica Section B","2002","58","6","1051","1056","10.1107/S0108768102018827","","","0.71073","MoKα","","0.1087","0.0685","","","0.1279","0.1408","","","","","","1.115","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103481","5.353","0.006","6.931","0.008","9.922","0.011","69.53","0.016","89.035","0.017","71.128","0.016","324.4","0.6","293","2","293","2","","","","","","","","4","P 1","P 1","1","L-arginine-semimalonate","","","- C9 H18 N4 O6 -","- C9 H18 N4 O6 -","- C9 H18 N4 O6 -","1","1","DE0019","Saraswathi, N. T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XL. Conformational variability, recurring and new features of aggregation, and effect of chirality in the malonic acid complexes of <small>DL</small>- and <small>L</small>-arginine","Acta Crystallographica Section B","2002","58","6","1051","1056","10.1107/S0108768102018827","","","0.71073","MoKα","","0.0415","0.0384","","","0.1047","0.1068","","","","","","0.978","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103482","15.5525","0.0001","7.5711","0.0001","18.1578","0.0001","90","","98.42","","90","","2115.03","0.03","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(2-cyanopropyl)(3-methylpyridine) cobaloxime","","- C18 H26.712 Co N6 O4 -","- C18 H26.712 Co N6 O4 -","- C72 H106.848 Co4 N24 O16 -","4","1","DE0020","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal~formation. II. Enhanced reactivity upon conformational mimicry and cavity enlargement","Acta Crystallographica Section B","2002","58","6","986","997","10.1107/S0108768102019663","","","0.71069","MoKα","","0.0462","0.0374","","","0.0948","0.0997","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103483","11.5388","0.0002","9.3751","0.0002","19.2929","0.0004","90","","92.204","0.001","90","","2085.51","0.07","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","[(2-cyanoethyl)(3-methylpyridine)cobaloxime] [(2-cyanopropyl)(3-methylpyridine)cobaloxime]","","- C17.48 H21 Co N6 O4 -","- C17.48 H20.71 Co N6 O4 -","- C69.92 H82.84 Co4 N24 O16 -","4","1","DE0020","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal~formation. II. Enhanced reactivity upon conformational mimicry and cavity enlargement","Acta Crystallographica Section B","2002","58","6","986","997","10.1107/S0108768102019663","","","0.71069","MoKα","","0.0891","0.0613","","","0.1495","0.1663","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103484","11.5432","0.0009","9.3978","0.0004","19.5033","0.0016","90","","90.992","0.004","90","","2115.4","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","[(2-cyanoethyl)(3-methylpyridine)cobaloxime] [(2-cyanopropyl)(3-methylpyridine)cobaloxime]","","- C17.5 H19 Co N6 O4 -","- C17.274 H19 Co N5.984 O3.98 -","- C69.096 H76 Co4 N23.936 O15.92 -","4","1","DE0020","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal~formation. II. Enhanced reactivity upon conformational mimicry and cavity enlargement","Acta Crystallographica Section B","2002","58","6","986","997","10.1107/S0108768102019663","","","0.71069","MoKα","","0.2025","0.1101","","","0.2773","0.317","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103485","11.7299","0.0004","9.2358","0.0003","19.8561","0.0006","90","","91.082","0.001","90","","2150.73","0.12","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","[(2-cyanoethyl)(3-ethylpyridine)cobaloxime] [(2-cyanopropyl)(3-methylpyridine)cobaloxime]","","- C18 H21 Co N6 O4 -","- C18 H21 Co N6 O4 -","- C72 H84 Co4 N24 O16 -","4","1","DE0020","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal~formation. II. Enhanced reactivity upon conformational mimicry and cavity enlargement","Acta Crystallographica Section B","2002","58","6","986","997","10.1107/S0108768102019663","","","0.71069","MoKα","","0.1187","0.0809","","","0.1972","0.2169","","","","","","1.123","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103486","11.509","0.0004","9.441","0.0003","20.033","0.0007","90","","95.875","0.002","90","","2165.28","0.13","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","[(2-cyanoethyl)(3-ethylpyridine)cobaloxime] [(2-cyanopropyl)(3-methylpyridine)cobaloxime]","","- C18 H18 Co N6 O4 -","- C18.053 H18 Co N6 O4 -","- C72.212 H72 Co4 N24 O16 -","4","1","DE0020","Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji","Modified photoreactivity due to mixed crystal~formation. II. Enhanced reactivity upon conformational mimicry and cavity enlargement","Acta Crystallographica Section B","2002","58","6","986","997","10.1107/S0108768102019663","","","0.71069","MoKα","","0.1684","0.0763","","","0.1678","0.2095","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103487","4.0515","0.0002","10.1749","0.0007","17.6519","0.0009","90","","90","","90","","727.67","0.07","90","0.2","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2-thiocoumarin","2H-chromene-2-thione","","- C9 H6 O S -","- C9 H6 O S -","- C36 H24 O4 S4 -","4","1","LC0053","Munshi, Parthapratim; Guru Row, T. N.","Electron density study of 2<i>H</i>-chromene-2-thione","Acta Crystallographica Section B","2002","58","6","1011","1017","10.1107/S0108768102018712","","","0.71073","MoKα","","","0.0217","","","","0.0223","","","","","","1.8112","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103488","15.4797","0.0009","25.5892","0.0015","9.2973","0.0005","90","","98.976","0.007","90","","3637.7","0.4","295","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","","β-cyclodextrin mefenamic acid inclusion complex","","- C55.5 H13.5 N0.9 O36.8 -","- C55.5 H13.5 N0.9 O36.8 -","- C111 H27 N1.8 O73.6 -","2","1","NA0142","Pop, Mihaela M.; Goubitz, Kees; Borodi, Gheorghe; Bogdan, Mircea; De Ridder, Dirk J. A.; Peschar, Rene; Schenk, Henk","Crystal structure of the inclusion complex of β-cyclodextrin with mefenamic acid from high-resolution synchrotron powder-diffraction data in combination with molecular-mechanics calculations","Acta Crystallographica Section B","2002","58","6","1036","1043","10.1107/S010876810201947X","","","0.800807","synchrotron","","","","","","","","","","6.08","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103489","15.4797","0.0005","25.5892","0.001","9.2973","0.0004","90","","98.976","0.003","90","","3637.7","0.2","295","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","","β-cyclodextrin/mefenamic acid inclusion complex","","- C55.5 H13.5 N0.9 O36.8 -","- C55.5 H13.5 N0.9 O36.8 -","- C111 H27 N1.8 O73.6 -","2","1","NA0142","Pop, Mihaela M.; Goubitz, Kees; Borodi, Gheorghe; Bogdan, Mircea; De Ridder, Dirk J. A.; Peschar, Rene; Schenk, Henk","Crystal structure of the inclusion complex of β-cyclodextrin with mefenamic acid from high-resolution synchrotron powder-diffraction data in combination with molecular-mechanics calculations","Acta Crystallographica Section B","2002","58","6","1036","1043","10.1107/S010876810201947X","","","0.800807","synchrotron","","","","","","","","","","7.08","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103490","14.024","0.002","13.182","0.002","3.677","0.001","90","","90","","90","","679.7","0.2","100","1","100","1","","","","","","","","4","P n a 21","P 2c -2n","33","meta-dinitrobenzene","1,3-dinitrobenzene","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C24 H16 N8 O16 -","4","1","NS0009","Wójcik, Grażyna; Mossakowska, Izabela; Holband, Jolanta; Bartkowiak, Wojciech","Atomic thermal motions studied by variable-temperature X-ray diffraction and related to non-linear optical properties of crystalline <i>meta</i>-di-nitrobenzene","Acta Crystallographica Section B","2002","58","6","998","1004","10.1107/S0108768102015033","","","0.71073","MoKα","","0.0429","0.0412","","","0.121","0.1232","","","","","","1.163","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103491","14.04","0.004","13.208","0.004","3.694","0.001","90","","90","","90","","685","0.3","130","1","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","meta-dinitrobenzene?","1,3-dinitrobenzene","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C24 H16 N8 O16 -","4","1","NS0009","Wójcik, Grażyna; Mossakowska, Izabela; Holband, Jolanta; Bartkowiak, Wojciech","Atomic thermal motions studied by variable-temperature X-ray diffraction and related to non-linear optical properties of crystalline <i>meta</i>-di-nitrobenzene","Acta Crystallographica Section B","2002","58","6","998","1004","10.1107/S0108768102015033","","","0.71073","MoKα","","0.062","0.0561","","","0.1398","0.1423","","","","","","1.183","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103492","14.052","0.004","13.224","0.004","3.714","0.001","90","","90","","90","","690.1","0.3","160","1","160","1","","","","","","","","4","P n a 21","P 2c -2n","33","meta-dinitrobenzene","1,3-dinitrobenzene","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C24 H16 N8 O16 -","4","1","NS0009","Wójcik, Grażyna; Mossakowska, Izabela; Holband, Jolanta; Bartkowiak, Wojciech","Atomic thermal motions studied by variable-temperature X-ray diffraction and related to non-linear optical properties of crystalline <i>meta</i>-di-nitrobenzene","Acta Crystallographica Section B","2002","58","6","998","1004","10.1107/S0108768102015033","","","0.71073","MoKα","","0.0619","0.054","","","0.1307","0.1554","","","","","","1.167","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103493","14.069","0.002","13.245","0.002","3.738","0.001","90","","90","","90","","696.6","0.2","200","1","200","1","","","","","","","","4","P n a 21","P 2c -2n","33","meta-dinitrobenzene","1,3-dinitrobenzene","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C24 H16 N8 O16 -","4","1","NS0009","Wójcik, Grażyna; Mossakowska, Izabela; Holband, Jolanta; Bartkowiak, Wojciech","Atomic thermal motions studied by variable-temperature X-ray diffraction and related to non-linear optical properties of crystalline <i>meta</i>-di-nitrobenzene","Acta Crystallographica Section B","2002","58","6","998","1004","10.1107/S0108768102015033","","","0.71073","MoKα","","0.0593","0.054","","","0.1398","0.1456","","","","","","1.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103494","14.084","0.004","13.292","0.004","3.802","0.001","90","","90","","90","","711.8","0.3","300","1","300","1","","","","","","","","4","P n a 21","P 2c -2n","33","meta-dinitrobenzene","1,3-dinitrobenzene","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C24 H16 N8 O16 -","4","1","NS0009","Wójcik, Grażyna; Mossakowska, Izabela; Holband, Jolanta; Bartkowiak, Wojciech","Atomic thermal motions studied by variable-temperature X-ray diffraction and related to non-linear optical properties of crystalline <i>meta</i>-di-nitrobenzene","Acta Crystallographica Section B","2002","58","6","998","1004","10.1107/S0108768102015033","","","0.71073","MoKα","","0.098","0.0797","","","0.222","0.2379","","","","","","1.203","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103495","6.8465","0.001","6.9702","0.0007","24.248","0.004","90","","90","","90","","1157.2","0.3","122","0.5","122","0.5","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","(R-PEA)(S-LA)","R-1-Phenylethylammonium S-Lactate","","- C11 H17 N O3 -","- C11 H17 N O3 -","- C44 H68 N4 O12 -","4","1","OS0096","Langkilde, Annette; Oddershede, Jette; Larsen, Sine","Diastereomeric salts of lactic acid and 1-phenylethylamine, their structures and relative stabilities","Acta Crystallographica Section B","2002","58","6","1044","1050","10.1107/S0108768102013824","","","1.5418","CuKα","","0.0285","0.0281","","","0.0758","0.0765","","","","","","1.029","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103496","8.0795","0.0018","5.8794","0.0009","12.852","0.002","90","","94.53","0.02","90","","608.6","0.19","122","0.5","122","0.5","","","","","","","","4","P 1 21 1","P 2yb","4","(S-PEA)(S-LA)H2O","S-1-Phenylethylammonium S-Lactate Monohydrate","","- C11 H19 N O4 -","- C11 H19 N O4 -","- C22 H38 N2 O8 -","2","1","OS0096","Langkilde, Annette; Oddershede, Jette; Larsen, Sine","Diastereomeric salts of lactic acid and 1-phenylethylamine, their structures and relative stabilities","Acta Crystallographica Section B","2002","58","6","1044","1050","10.1107/S0108768102013824","","","1.5418","CuKα","","0.0274","0.0274","","","0.0732","0.0732","","","","","","0.97","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103497","6.187","0.001","5.282","0.003","7.887","0.004","90","","90","","90","","257.7","0.2","206","2","206","2","","","","","","","","3","C m c 21","C 2c -2","36","","acetonitrile","","- C2 H3 N -","- C2 H3 N -","- C8 H12 N4 -","4","0.5","OS0098","Enjalbert, Renée; Galy, Jean","CH~3~CN: X-ray structural investigation of a unique single crystal. β →α phase transition and crystal structure","Acta Crystallographica Section B","2002","58","6","1005","1010","10.1107/S0108768102017603","","","0.71073","MoKα","","0.0891","0.058","","0.1899","","0.1492","","","1.2","","","1.155","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103498","4.102","0.003","8.244","0.007","7.97","0.007","90","","100.1","0.1","90","","265.3","0.4","201","2","201","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","acetonitrile","","- C2 H3 N -","- C2 H3 N -","- C8 H12 N4 -","4","1","OS0098","Enjalbert, Renée; Galy, Jean","CH~3~CN: X-ray structural investigation of a unique single crystal. β →α phase transition and crystal structure","Acta Crystallographica Section B","2002","58","6","1005","1010","10.1107/S0108768102017603","","","0.71073","MoKα","","0.1051","0.0472","","0.1504","","0.1106","","","1.137","","","1.107","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103499","10.363","0.002","12.83","0.003","19.666","0.004","90","","92.43","0.03","90","","2612.4","1","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C40 H40 Br10 P2 Se4 Te -","- C40 H40 Br10 P2 Se4 Te -","- C80 H80 Br20 P4 Se8 Te2 -","2","0.5","SN0022","Janickis, Vitalijus; Nečas, Marek; Novosad, Josef; Dušek, Michal; Petříček, Václav","Commensurate and incommensurate structures of~the hexabromotellurate(IV) bis{dibromodiselenate(I)} ion ‒ [(C~2~H~5~)~<i>n~</i>(C~6~H~5~)~4{-~<i>n</i>}P]~2~[TeBr~6~(Se~2~Br~2~)~2~], <i>n</i>=0,1","Acta Crystallographica Section B","2002","58","6","977","985","10.1107/S010876810201772X","","","0.71073","MoKα","","0.0357","0.0357","","","0.0388","0.0388","","","","","","2.22","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2103500","11.261","0.002","24.543","0.004","10.814","0.002","90","","102.84","0.03","90","","2914","1","120","2","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H20 Br5 P Se2 Te0.5 -","- C12 H10 Br5 P Se2 Te0.5 -","- C48 H40 Br20 P4 Se8 Te2 -","4","1","SN0022","Janickis, Vitalijus; Nečas, Marek; Novosad, Josef; Dušek, Michal; Petříček, Václav","Commensurate and incommensurate structures of~the hexabromotellurate(IV) bis{dibromodiselenate(I)} ion ‒ [(C~2~H~5~)~<i>n~</i>(C~6~H~5~)~4{-~<i>n</i>}P]~2~[TeBr~6~(Se~2~Br~2~)~2~], <i>n</i>=0,1","Acta Crystallographica Section B","2002","58","6","977","985","10.1107/S010876810201772X","","","0.71069","MoKα","","0.0501","0.0501","","","0.0487","0.0487","","","","","","1.84","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103501","8.213","","8.213","","5.115","","90","","90","","120","","298.8","","293","2","293","2","","","700000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","SN0021","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.71073","MoKα","","0.042","0.042","","","0.0971","0.0971","","","","","","0.946","","","","has coordinates","176343","2020-10-21","18:00:00",""
"2103502","8.202","","8.202","","5.123","","90","","90","","120","","298.5","","293","2","293","2","","","800000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.71073","MoKα","","0.0387","0.0327","","","0.0904","0.1102","","","","","","1.052","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103503","5.024","","7.98","","13.823","","90","","90","","90","","554.2","","293","2","293","2","","","11570000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0486","0.0486","","","0.1357","0.1357","","","","","","1.23","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103504","7.981","","7.981","","5.024","","90","","90","","120","","277.1","","293","2","293","2","","","11570000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0494","0.0492","","","0.1499","0.15","","","","","","1.3","","2103503","","has coordinates","215354","2020-10-21","18:00:00",""
"2103505","7.981","","7.981","","5.024","","90","","90","","120","","277.1","","293","2","293","2","","","11570000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0494","0.0491","","","0.1448","0.1449","","","","","","1.249","","2103503","","has coordinates","215354","2020-10-21","18:00:00",""
"2103506","7.991","","7.991","","5.037","","90","","90","","120","","278.5","","293","2","293","2","","","11700000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0383","0.0383","","","0.1157","0.1157","","","","","","0.991","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103507","5.021","","7.972","","13.808","","90","","90","","90","","552.7","","293","2","293","2","","","12800000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0475","0.0475","","","0.1265","0.1266","","","","","","1.094","","2103509","","has coordinates","215354","2020-10-21","18:00:00",""
"2103508","7.972","","7.972","","5.021","","90","","90","","120","","276.3","","293","2","293","2","","","12800000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.046","0.046","","","0.1318","0.1318","","","","","","1.098","","2103509","","has coordinates","215354","2020-10-21","18:00:00",""
"2103509","7.972","","7.972","","5.021","","90","","90","","120","","276.3","","293","2","293","2","","","12800000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.045","0.045","","","0.1298","0.1298","","","","","","1.074","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103510","7.953","","7.953","","5.023","","90","","90","","120","","275.1","","293","2","293","2","","","13100000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0453","0.0446","","","0.1303","0.1308","","","","","","1.077","","2103511","","has coordinates","215354","2020-10-21","18:00:00",""
"2103511","7.953","","7.953","","5.023","","90","","90","","120","","275.1","","293","2","293","2","","","13100000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0408","0.0401","","","0.1179","0.1185","","","","","","0.974","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103512","5.013","","7.944","","13.759","","90","","90","","90","","547.9","","293","2","293","2","","","14400000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.046","0.046","","","0.1318","0.1318","","","","","","1.144","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103513","7.944","","7.944","","5.012","","90","","90","","120","","273.9","","293","2","293","2","","","14400000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0492","0.0492","","","0.1526","0.1526","","","","","","1.289","","2103512","","has coordinates","215354","2020-10-21","18:00:00",""
"2103514","7.944","","7.944","","5.012","","90","","90","","120","","273.9","","293","2","293","2","","","14400000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0508","0.0508","","","0.1611","0.1611","","","","","","1.348","","2103512","","has coordinates","215354","2020-10-21","18:00:00",""
"2103515","7.864","","7.864","","5.007","","90","","90","","120","","268.2","","293","2","293","2","","","15600000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.0699","0.0695","","","0.1827","0.1836","","","","","","1.432","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103516","7.864","","7.864","","5.007","","90","","90","","120","","268.2","","293","2","293","2","","","15600000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.0701","0.0696","","","0.1815","0.1823","","","","","","1.411","","2103515","","has coordinates","215354","2020-10-21","18:00:00",""
"2103517","4.999","","7.872","","13.635","","90","","90","","90","","536.6","","293","2","293","2","","","16700000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0733","0.0712","","","0.2072","0.2123","","","","","","1.502","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103518","7.872","","7.872","","4.999","","90","","90","","120","","268.3","","293","2","293","2","","","16700000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0888","0.0873","","","0.2543","0.2573","","","","","","1.695","","2103517","","has coordinates","215354","2020-10-21","18:00:00",""
"2103519","7.872","","7.872","","4.999","","90","","90","","120","","268.3","","293","2","293","2","","","16700000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0843","0.0828","","","0.2456","0.2486","","","","","","1.64","","2103517","","has coordinates","215354","2020-10-21","18:00:00",""
"2103520","4.994","","7.783","","13.481","","90","","90","","90","","524","","293","2","293","2","","","18500000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.0784","0.0746","","","0.1917","0.1962","","","","","","1.565","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103521","7.783","","7.783","","4.994","","90","","90","","120","","262","","293","2","293","2","","","18500000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.0938","0.0901","","","0.2385","0.2405","","","","","","1.775","","2103520","","has coordinates","215354","2020-10-21","18:00:00",""
"2103522","7.783","","7.783","","4.994","","90","","90","","120","","262","","293","2","293","2","","","18500000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.0874","0.0839","","","0.2301","0.232","","","","","","1.717","","2103520","","has coordinates","215354","2020-10-21","18:00:00",""
"2103523","8.188","","8.188","","5.113","","90","","90","","120","","296.9","","293","2","293","2","","","1800000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.6503","","","0.0334","0.0324","","","0.0703","0.0706","","","","","","0.925","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103524","4.985","","7.695","","13.328","","90","","90","","90","","511.3","","293","2","293","2","","","21850000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.1264","0.1227","","","0.2992","0.3004","","","","","","2.14","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103525","7.692","","7.692","","4.985","","90","","90","","120","","255.4","","293","2","293","2","","","21850000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.1488","0.1452","","","0.3549","0.356","","","","","","2.346","","2103524","","has coordinates","215354","2020-10-21","18:00:00",""
"2103526","7.695","","7.695","","4.985","","90","","90","","120","","255.6","","293","2","293","2","","","21850000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.1463","0.1429","","","0.3471","0.3481","","","","","","2.307","","2103524","","has coordinates","215354","2020-10-21","18:00:00",""
"2103527","4.97","","7.68","","13.302","","90","","90","","90","","507.7","","293","2","293","2","","","22850000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.1228","0.118","","","0.2962","0.3004","","","","","","2.428","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103528","7.68","","7.68","","4.97","","90","","90","","120","","253.9","","293","2","293","2","","","22850000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.1375","0.1322","","","0.3411","0.343","","","","","","2.537","","2103527","","has coordinates","215354","2020-10-21","18:00:00",""
"2103529","8.167","","8.167","","5.098","","90","","90","","120","","294.5","","293","2","293","2","","","2300000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5588","","","0.0396","0.0396","","","0.1069","0.1069","","","","","","0.97","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103530","8.155","","8.155","","5.091","","90","","90","","120","","293.2","","293","2","293","2","","","3300000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.71073","MoKα","","0.0376","0.0373","","","0.1082","0.1088","","","","","","1.038","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103531","8.158","","8.158","","5.099","","90","","90","","120","","293.9","","293","2","293","2","","","3000000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.04","0.0389","","","0.1249","0.1364","","","","","","1.138","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103532","8.135","","8.135","","5.09","","90","","90","","120","","291.7","","293","2","293","2","","","4500000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.6503","","","0.0327","0.0327","","","0.089","0.089","","","","","","0.909","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103533","8.126","","8.126","","5.083","","90","","90","","120","","290.7","","293","2","293","2","","","4800000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0439","0.0439","","","0.1315","0.1315","","","","","","1.076","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103534","8.116","","8.116","","5.086","","90","","90","","120","","290.1","","293","2","293","2","","","5100000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.54 La3 O14 Ta0.46 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.71073","MoKα","","0.0336","0.0335","","","0.0737","0.0738","","","","","","0.716","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103535","8.121","","8.121","","5.084","","90","","90","","120","","290.4","","293","2","293","2","","","5200000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.7107","MoKα","","0.0386","0.0384","","","0.1284","0.1286","","","","","","1.218","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103536","8.105","","8.105","","5.074","","90","","90","","120","","288.7","","293","2","293","2","","","6100000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.71073","MoKα","","0.0415","0.0412","","","0.0982","0.0984","","","","","","0.925","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103537","8.089","","8.089","","5.064","","90","","90","","120","","287","","293","2","293","2","","","6640000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.71073","MoKα","","0.0398","0.0391","","","0.106","0.1075","","","","","","1.016","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103538","8.084","","8.084","","5.069","","90","","90","","120","","286.9","","293","2","293","2","","","6800000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.7107","MoKα","","0.0311","0.0308","","","0.0796","0.08","","","","","","1.003","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103539","8.072","","8.072","","5.065","","90","","90","","120","","285.8","","293","2","293","2","","","7400000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.55885","","","0.0319","0.0319","","","0.0999","0.0999","","","","","","0.951","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103540","8.06","","8.06","","5.06","","90","","90","","120","","284.7","","293","2","293","2","","","7700000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.047","0.047","","","0.139","0.139","","","","","","1.241","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103541","8.069","","8.069","","5.062","","90","","90","","120","","285.4","","293","2","293","2","","","7800000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.7107","MoKα","","0.0446","0.0446","","","0.1081","0.1081","","","","","","1.028","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103542","8.063","","8.063","","5.059","","90","","90","","120","","284.8","","293","2","293","2","","","8150000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O18 Ta0.5 -","- Ga5.5 La3 O18 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.7093","","","0.0541","0.0528","","","0.125","0.1258","","","","","","1.16","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103543","8.022","","8.022","","5.046","","90","","90","","120","","281.2","","293","2","293","2","","","9500000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.54 La3 O14 Ta0.46 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0469","0.0469","","","0.1432","0.1432","","","","","","1.292","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103544","8.024","","8.024","","5.049","","90","","90","","120","","281.5","","293","2","293","2","","","9670000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.0387","0.0383","","","0.1055","0.1069","","","","","","0.886","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103545","8.014","","8.014","","5.046","","90","","90","","120","","280.7","","293","2","293","2","","","9900000","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","1","0.166667","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.0412","0.0409","","","0.1111","0.1122","","","","","","0.973","","","","has coordinates","191892","2020-10-21","18:00:00",""
"2103546","10.7972","0.0013","8.8272","0.0011","11.9248","0.0014","90","","110.794","0.002","90","","1062.5","0.2","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","[Co(trien)(L-ile)](ClO4)2","(L-isoleucinato)-(triethylenetetramine)-cobalt(III) diperchlorate","","- C12 H30 Cl2 Co N5 O10 -","- C12 H30 Cl2 Co N5 O10 -","- C24 H60 Cl4 Co2 N10 O20 -","2","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0538","0.0496","","","","0.1266","","","","","","1.054","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103547","8.9877","0.0007","8.8829","0.0007","12.8157","0.001","90","","101.577","0.001","90","","1002.35","0.14","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","[Co(trien)(L-val)](ClO4)2","(L-valinato)-(triethylenetetramine)-cobalt(III) diperchlorate","","- C11 H28 Cl2 Co N5 O10 -","- C11 H28 Cl2 Co N5 O10 -","- C22 H56 Cl4 Co2 N10 O20 -","2","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0463","0.0446","","","","0.123","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103548","9.4009","0.0005","13.3659","0.0008","13.6588","0.0008","90","","90","","90","","1716.25","0.17","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","[Co(trien)(L-pyro)](ClO4)","(L-pyroglutamicacidato)-(triethylenetetramine)-cobalt(III) perchlorate","","- C11 H23 Cl Co N5 O7 -","- C11 H23 Cl Co N5 O7 -","- C44 H92 Cl4 Co4 N20 O28 -","4","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.041","0.0366","","","","0.0943","","","","","","1.053","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103549","10.053","0.002","11.54","0.002","18.664","0.004","90","","90","","90","","2165.2","0.7","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","[Co(trien)(L-ile)]I2.H2O","(L-isoleucinato)-(triethylenetetramine)-cobalt(III) diiodide monohydrate","","- C12 H32 Co I2 N5 O3 -","- C12 H32 Co I2 N5 O3 -","- C48 H128 Co4 I8 N20 O12 -","4","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0383","0.0318","","","","0.0776","","","","","","1.022","","","","has coordinates","189124","2020-10-21","18:00:00",""
"2103550","11.5333","0.0011","13.3726","0.0014","15.0622","0.0015","90","","90","","90","","2323","0.4","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","[Co(trien)(L-ile)](ClO4)2(H2O)2","(L-isoleucinato)-(triethylenetetramine)-cobalt(III) diperchlorate dihydrate","","- C12 H34 Cl2 Co N5 O12 -","- C12 H34 Cl2 Co N5 O12 -","- C48 H136 Cl8 Co4 N20 O48 -","4","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0664","0.0412","","","","0.0854","","","","","","0.896","","","","has coordinates","211413","2020-10-21","18:00:00",""
"2103551","8.7716","0.0008","12.6294","0.0015","21.413","0.004","90","","90","","90","","2372.1","0.6","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","[Co(trien)(L-leu)](ClO4)2(H2O)2","(L-leucinato)-(triethylenetetramine)-cobalt(III) diperchlorate dihydrate","","- C12 H34 Cl2 Co N5 O12 -","- C12 H34 Cl2 Co N5 O12 -","- C48 H136 Cl8 Co4 N20 O48 -","4","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0451","0.0359","","","","0.1","","","","","","0.999","","","","has coordinates","189124","2020-10-21","18:00:00",""
"2103552","17.509","0.003","7.619","0.004","6.253","0.003","90","","107.5","0.3","90","","795.5","1.4","200","","200","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- H5 N O5 -","- H5 N O5 -","- H40 N8 O40 -","8","2","GS0002","Lebrun, N.; Mahe, F.; Lamiot, J.; Foulon, M.; Petit, J. C.; Prevost, D.","Kinetic behaviour investigations and crystal structure of nitric acid dihydrate","Acta Crystallographica Section B","2001","57","1","27","35","10.1107/S0108768100014506","","","0.71069","MoKa","","0.0455","0.0324","","0.0949","","0.092","","","1.343","","","1.434","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103553","8.117","0.001","8.5598","0.0007","23.786","0.003","90","","98.19","0.05","90","","1635.8","0.4","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H19 Cl O8 -","- C14 H19 Cl O8 -","- C56 H76 Cl4 O32 -","4","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","1.5418","CuKα","","0.058","0.058","","0.091","","0.091","","","1.031","","","1.031","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103554","10.858","0.003","14.117","0.0008","11.519","0.004","90","","104.508","0.01","90","","1709.4","0.8","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C15 H22 O9 -","- C15 H22 O9 -","- C60 H88 O36 -","4","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","1.54179","CuKα","","0.049","0.049","","0.064","","0.064","","","1.002","","","1.002","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103555","11.498","0.003","8.4175","0.0008","15.632","0.004","90","","111.47","0.01","90","","1408","0.5","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H20 O7 -","- C13 H20 O7 -","- C52 H80 O28 -","4","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","0.71069","MoKα","","0.063","0.063","","0.064","","0.064","","","1.001","","","1.001","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103556","8.629","0.006","11.047","0.007","14.573","0.004","90","","91.66","0.01","90","","1388.6","1.4","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H20 O7 -","- C13 H20 O7 -","- C52 H80 O28 -","4","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","1.54179","CuKα","","0.047","0.047","","0.063","","0.063","","","1","","","1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103557","8.07","0.002","8.753","0.002","11.084","0.003","77.03","0.02","72.27","0.02","73.14","0.02","705.7","0.3","293","","293","","","","","","","","","3","P -1","-P 1","2","","","","- C14 H22 O6 -","- C14 H22 O6 -","- C28 H44 O12 -","2","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","1.54179","CuKα","","0.072","0.072","","0.075","","0.075","","","1.001","","","1.001","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103558","10.88","0.03","17.39","0.03","9.04","0.02","90","","118.8","0.2","90","","1499","7","14","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Mnac","manganese acetate tetrahydrate","","- C4 H6 D8 Mn O8 -","- C4 H6 D5.10933 Mn0.833333 O8 -","- C24 H36 D30.656 Mn5 O48 -","6","1.5","LC0023","Nicolaï, Béatrice; Kearley, Gordon J.; Cousson, Alain; Paulus, Werner; Fillaux, François; Gentner, Fabien; Schröder, Ludger; Watkin, David","Structure of manganese diacetate tetrahydrate and low-temperature methyl-group dynamics","Acta Crystallographica Section B","2001","57","1","36","44","10.1107/S0108768100014695","","neutron","0.8308","Neutron","","","0.0407","","","0.0383","","","","","1.0678","1.0678","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103559","11.1","0.03","17.51","0.03","9.09","0.02","90","","118.6","0.2","90","","1551","7","300","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Mnac","manganese acetate tetrahydrate","","- C4 H6 D8 Mn O8 -","- C4 D4.95333 Mn0.833333 O8 -","- C24 D29.72 Mn5 O48 -","6","1.5","LC0023","Nicolaï, Béatrice; Kearley, Gordon J.; Cousson, Alain; Paulus, Werner; Fillaux, François; Gentner, Fabien; Schröder, Ludger; Watkin, David","Structure of manganese diacetate tetrahydrate and low-temperature methyl-group dynamics","Acta Crystallographica Section B","2001","57","1","36","44","10.1107/S0108768100014695","","neutron","0.8308","Neutron","","","0.0657","","","0.0456","","","","","1.0655","1.0655","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103560","7.3914","0.0006","9.3343","0.0007","9.359","0.0006","90","","107.291","0.004","90","","616.53","0.08","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Piperazine-ethane-1,2-diphosphonic acid (1/1)","","- C6 H18 N2 O6 P2 -","- C6 H18 N2 O6 P2 -","- C12 H36 N4 O12 P4 -","2","0.5","NA0111","Wheatley, Paul S.; Lough, Alan J.; Ferguson, George; Burchell, Colin J.; Glidewell, Christopher","Ethane-1,2-diphosphonic acid as a building block in supramolecular chemistry; a pillared-layer framework and framework-encapsulated cations","Acta Crystallographica Section B","2001","57","1","95","102","10.1107/S0108768100014841","","","0.71073","MoKα","","0.1056","0.0591","","","","0.1231","","","","","","1.038","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103561","6.1218","0.0002","20.6215","0.0007","18.1831","0.0007","90","","99.942","0.002","90","","2260.98","0.14","120","1","120","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,4'-trimethylenedipiperidine-ethane-1,2-diphosphonic acid-water (1/1/2.8).","","- C15 H39.6 N2 O8.8 P2 -","- C15 H38.902 N2 O8.794 P2 -","- C60 H155.608 N8 O35.176 P8 -","4","1","NA0111","Wheatley, Paul S.; Lough, Alan J.; Ferguson, George; Burchell, Colin J.; Glidewell, Christopher","Ethane-1,2-diphosphonic acid as a building block in supramolecular chemistry; a pillared-layer framework and framework-encapsulated cations","Acta Crystallographica Section B","2001","57","1","95","102","10.1107/S0108768100014841","","","0.71073","MoKα","","0.086","0.0506","","","","0.1139","","","","","","1.022","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103562","7.5775","0.0013","4.8971","0.0013","12.5686","0.0014","90","","94.195","0.012","90","","465.14","0.16","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H15 Cl N2 O -","- C6 H15 Cl N2 O -","- C12 H30 Cl2 N4 O2 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0754","0.0688","","","","0.1872","","","","","","1.659","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103563","5.3377","0.0008","7.4572","0.0009","9.899","0.001","90","","91.73","0.01","90","","393.84","0.09","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H13 Cl N2 O -","- C5 H13 Cl N2 O -","- C10 H26 Cl2 N4 O2 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0379","0.0369","","","","0.0967","","","","","","0.747","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103564","10.1624","0.0015","10.5673","0.0017","6.749","0.003","90","","90","","90","","724.8","0.4","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C4 H11 Cl N2 O2 -","- C4 H11 Cl N2 O2 -","- C16 H44 Cl4 N8 O8 -","4","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0471","0.0471","","","","0.121","","","","","","1.098","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103565","7.562","0.002","4.9986","0.0018","8.519","0.003","90","","90.76","0.03","90","","321.98","0.18","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H9 Cl N2 O2 -","- C3 H9 Cl N2 O2 -","- C6 H18 Cl2 N4 O4 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0514","0.0499","","","","0.1619","","","","","","1.582","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103566","7.591","0.003","5.029","0.003","11.786","0.004","90","","96.49","0.03","90","","447","0.4","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C5 H13 Cl N2 O S -","- C5 H13 Cl N2 O S -","- C10 H26 Cl2 N4 O2 S2 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0637","0.0592","","","","0.1634","","","","","","1.439","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103567","7.6394","0.0011","5.2786","0.0013","14.5967","0.0014","90","","100.047","0.01","90","","579.59","0.18","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C11 H14 Cl N3 O -","- C11 H14 Cl N3 O -","- C22 H28 Cl2 N6 O2 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0307","0.03","","","","0.0945","","","","","","0.913","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103568","7.536","0.003","32.487","0.003","5.277","0.004","90","","90","","90","","1291.9","1.1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H19 Cl2 N5 O2 -","- C6 H19 Cl2 N5 O2 -","- C24 H76 Cl8 N20 O8 -","4","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0563","0.055","","","","0.1724","","","","","","1.64","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103569","7.741","0.002","4.8907","0.0013","10.8159","0.001","90","","94.18","0.013","90","","408.39","0.16","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H12 Cl N3 O2 -","- C5 H12 Cl N3 O2 -","- C10 H24 Cl2 N6 O4 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0426","0.0425","","","","0.1368","","","","","","1.387","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103570","9.441","0.002","16.583","0.002","7.184","0.003","90","","90","","90","","1124.7","0.5","296.2","","296.2","","","","","","","","","4","I b a m","-I 2 2c","72","","2,3,7,8-tetrahydro-benzo[1,2-b:4,5-b']bis[1,4]dithiin-5,10-dione","","- C10 H8 O2 S4 -","- C10 H8 O2 S4 -","- C40 H32 O8 S16 -","4","0.25","OA0031","Matsumoto, Shinya; Mizuguchi, Jin","Structures of tetrathiabenzoquinone derivatives and the order‒disorder phase transition","Acta Crystallographica Section B","2001","57","1","82","87","10.1107/S0108768100014087","","","0.7107","MoKα","","0.0293","0.0293","","0.0501","","0.0501","","","1","","","1","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103571","9.401","0.004","16.515","0.003","7.053","0.004","90","","90","","90","","1095","0.8","223.2","","223.2","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","2,3,7,8-tetrahydro-benzo[1,2-b:4,5-b']bis[1,4]dithiin-5,10-dione","","- C10 H8 O2 S4 -","- C10 H8 O2 S4 -","- C40 H32 O8 S16 -","4","0.5","OA0031","Matsumoto, Shinya; Mizuguchi, Jin","Structures of tetrathiabenzoquinone derivatives and the order‒disorder phase transition","Acta Crystallographica Section B","2001","57","1","82","87","10.1107/S0108768100014087","","","1.5418","CuKα","","0.0733","0.0733","","0.1165","","0.1041","","","1.381","","","1.491","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103572","9.758","0.002","16.846","0.002","7.981","0.002","90","","90","","90","","1311.9","0.5","296.2","","296.2","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","3,4,9,10-tetrahydro-2H,8H-benzo[1,2-b:4,5-b']bis[1,4] dithiepin-6,12-dione","","- C12 H12 O2 S4 -","- C12 H12 O2 S4 -","- C48 H48 O8 S16 -","4","0.5","OA0031","Matsumoto, Shinya; Mizuguchi, Jin","Structures of tetrathiabenzoquinone derivatives and the order‒disorder phase transition","Acta Crystallographica Section B","2001","57","1","82","87","10.1107/S0108768100014087","","","0.7107","MoKα","","0.0377","0.0377","","0.0724","","0.0659","","","1.051","","","1.051","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103573","5.6784","0.0007","11.3204","0.0015","14.1087","0.0019","102.441","0.011","97.544","0.01","97.447","0.011","866.2","0.2","290","2","290","2","","","","","","","","5","P -1","-P 1","2","","benzoylphenylhydrazonophenylsulfonylmethane","","- C20 H16 N2 O3 S -","- C20 H16 N2 O3 S -","- C40 H32 N4 O6 S2 -","2","1","OS0056","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones","Acta Crystallographica Section B","2001","57","1","54","62","10.1107/S0108768100013197","","","0.71073","MoKα","","0.0526","0.0362","","","","0.0973","","","","","","1.03","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103574","14.8351","0.0007","6.0456","0.0005","21.0161","0.0012","90","","98.613","0.006","90","","1863.6","0.2","292","2","292","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","benzoyl(4-nitrophenylhydrazono)phenylsulfonylmethane","","- C20 H15 N3 O5 S -","- C20 H15 N3 O5 S -","- C80 H60 N12 O20 S4 -","4","1","OS0056","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones","Acta Crystallographica Section B","2001","57","1","54","62","10.1107/S0108768100013197","","","1.54178","CuKα","","0.0611","0.0488","","","","0.1459","","","","","","0.932","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103575","13.285","0.003","16.577","0.003","11.421","0.002","90","","114.8","0.03","90","","2283.2","0.9","291","2","291","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","benzoylphenylphenylazophenylsulfonylmethane","","- C26 H20 N2 O3 S -","- C26 H20 N2 O3 S -","- C104 H80 N8 O12 S4 -","4","1","OS0056","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones","Acta Crystallographica Section B","2001","57","1","54","62","10.1107/S0108768100013197","","","0.71069","MoKα","","0.0712","0.0482","","","","0.1371","","","","","","1.028","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103576","14.155","0.002","9.542","0.001","18.822","0.001","90","","109.82","0.009","90","","2391.6","0.5","291","2","291","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","benzoyl(3-chlorophenylazo)phenyl(4-tolylsulfonyl)methane","","- C27 H21 Cl N2 O3 S -","- C27 H21 Cl N2 O3 S -","- C108 H84 Cl4 N8 O12 S4 -","4","1","OS0056","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones","Acta Crystallographica Section B","2001","57","1","54","62","10.1107/S0108768100013197","","","0.71073","MoKα","","0.0677","0.0411","","","","0.1102","","","","","","0.968","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103577","10.13792","0.00006","10.13792","0.00006","11.71279","0.00015","90","","90","","120","","1042.53","0.016","298","","298","","200000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","0.92","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103578","10.14778","0.00009","10.14778","0.00009","11.678","0.0002","90","","90","","120","","1041.46","0.02","298","","298","","320000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.14","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103579","10.13896","0.00008","10.13896","0.00008","11.60753","0.00019","90","","90","","120","","1033.37","0.02","298","","298","","420000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103580","10.14226","0.00012","10.14226","0.00012","11.5334","0.0003","90","","90","","120","","1027.44","0.03","298","","298","","560000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.59","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103581","10.13168","0.00011","10.13168","0.00011","11.479","0.0003","90","","90","","120","","1020.46","0.03","298","","298","","630000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.48","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103582","10.1375","0.00011","10.1375","0.00011","11.4395","0.0003","90","","90","","120","","1018.12","0.03","298","","298","","720000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.49","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103583","10.13183","0.0001","10.13183","0.0001","11.3877","0.0003","90","","90","","120","","1012.38","0.03","298","","298","","800000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.32","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103584","10.1264","0.0001","10.1264","0.0001","11.3252","0.0002","90","","90","","120","","1005.74","0.02","298","","298","","900000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.27","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103585","9.8821","0.0003","5.9699","0.0002","5.3888","0.0002","90","","92.818","0.003","90","","317.529","0.019","298","","298","","1180000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","2.04","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103586","9.8358","0.0003","5.98562","0.00018","5.32344","0.00019","90","","93.004","0.002","90","","312.978","0.017","298","","298","","1480000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.85","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103587","9.8256","0.0003","5.9898","0.00018","5.31146","0.00019","90","","93.039","0.002","90","","312.158","0.017","298","","298","","1530000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.78","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103588","9.7966","0.0003","5.98422","0.00017","5.28547","0.00018","90","","93.069","0.002","90","","309.416","0.017","298","","298","","1640000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.69","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103589","9.7834","0.0003","5.99225","0.00017","5.26578","0.00018","90","","93.116","0.002","90","","308.248","0.017","298","","298","","1790000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.69","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103590","9.7643","0.0003","5.99021","0.00018","5.24841","0.00019","90","","93.14","0.002","90","","306.52","0.017","298","","298","","1870000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.65","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103591","5.906","0.001","10.845","0.003","12.154","0.003","90","","90","","90","","778.5","0.3","100","1","100","1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Methyl-beta-D-arabinofuranoside","Methyl-beta-D-arabinofuranoside","","- C6 H12 O5 -","- C6 H12 O5 -","- C24 H48 O20 -","4","1","AN0575","Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix","Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides","Acta Crystallographica Section B","2001","57","2","213","220","10.1107/S010876810001661X","","","0.7107","MoKα","","0.0288","0.0273","","","","0.0764","","","","","","0.997","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103592","5.901","0.001","10.791","0.002","12.151","0.002","90","","90","","90","","773.7","0.2","20","0.1","20","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Methyl-beta-D-arabinofuranoside","Methyl-beta-D-arabinofuranoside","","- C6 H12 O5 -","- C6 H12 O5 -","- C24 H48 O20 -","4","1","AN0575","Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix","Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides","Acta Crystallographica Section B","2001","57","2","213","220","10.1107/S010876810001661X","","neutron","","neutron","","0.129","0.1","","","","0.117","","","","","","1.096","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103593","6.2238","0.0002","8.1389","0.0002","7.3637","0.0002","90","","101.146","0.0017","90","","365.971","0.018","20","0.1","20","0.1","","","","","","","","3","P 1 21 1","P 2yb","4","Methyl-alpha xylofuranoside","Methyl-alpha xylofuranoside","","- C6 H12 O5 -","- C6 H12 O5 -","- C12 H24 O10 -","2","1","AN0575","Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix","Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides","Acta Crystallographica Section B","2001","57","2","213","220","10.1107/S010876810001661X","","neutron","0.95284","neutron","","0.0408","0.0399","","","","0.1024","","","","","","1.108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103594","10.332","0.003","15.446","0.002","4.614","0.001","90","","90","","90","","736.3","0.3","20","0.1","20","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Methyl alpha-D lyxofuranoside","Methyl alpha-D lyxofuranoside","","- C6 H9.783 D2.217 O5 -","- C6 H9.783 D2.217 O5 -","- C24 H39.132 D8.868 O20 -","4","1","AN0575","Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix","Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides","Acta Crystallographica Section B","2001","57","2","213","220","10.1107/S010876810001661X","","neutron","0.95284","neutron","","0.0449","0.0415","","","","0.0853","","","","","","1.228","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103595","14.1773","0.0007","7.7437","0.0004","24.0161","0.0012","90","","101.205","0.001","90","","2586.3","0.2","306","2","306","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Bis-(4-tolyl) sulfone","","- C14 H14 O2 S -","- C14 H14 O2 S -","- C112 H112 O16 S8 -","8","2","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.0764","0.0399","","","","0.1009","","","","","","0.928","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103596","8.3374","0.0006","14.9785","0.0008","10.9064","0.0006","90","","98.241","0.003","90","","1347.95","0.14","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,5,4'-Trimethyldiphenyl sulfone","","- C15 H16 O2 S -","- C15 H16 O2 S -","- C60 H64 O8 S4 -","4","1","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.0786","0.0466","","","","0.1173","","","","","","1.044","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103597","13.239","0.003","7.4521","0.0015","11.737","0.002","90","","93.17","0.03","90","","1156.2","0.4","307","2","307","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Chlorodiphenyl sulfone","","- C12 H9 Cl O2 S -","- C12 H9 Cl O2 S -","- C48 H36 Cl4 O8 S4 -","4","1","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.0532","0.0386","","","","0.1076","","","","","","1.041","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103598","12.9682","0.0014","7.5293","0.0012","14.4627","0.0017","90","","110.625","0.007","90","","1321.6","0.3","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,4-Dimethyl-4'-chlorodiphenyl sulfone","","- C14 H13 Cl O2 S -","- C14 H13 Cl O2 S -","- C56 H52 Cl4 O8 S4 -","4","1","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.1338","0.0591","","","","0.1575","","","","","","0.93","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103599","7.8879","0.0003","10.9788","0.0004","15.2489","0.0004","90","","103.525","0.002","90","","1283.93","0.08","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,5-Dimethyldiphenyl sulfone","","- C14 H14 O2 S -","- C14 H14 O2 S -","- C56 H56 O8 S4 -","4","1","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.08","0.047","","","","0.1224","","","","","","1.044","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103600","6.5891","0.0004","9.0653","0.0005","7.1459","0.0004","90","","97.975","0.002","90","","422.71","0.04","85","1","85","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0399","0.0311","","0.0749","0.0717","","","","1.023","1.053","1.053","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103601","6.5918","0.0004","9.0778","0.0005","7.154","0.0004","90","","97.946","0.002","90","","423.98","0.04","100","1","100","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0361","0.0294","","0.0683","0.0664","","","","0.996","1.036","1.036","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103602","6.601","0.0003","9.1253","0.0005","7.1657","0.0004","90","","97.89","0.001","90","","427.55","0.04","150","1","150","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0356","0.0302","","0.0717","0.0697","","","","1.039","1.084","1.084","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103603","6.6029","0.0004","9.1694","0.0005","7.1731","0.0004","90","","97.805","0.001","90","","430.27","0.04","200","1","200","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0372","0.0315","","0.0773","0.075","","","","1.004","1.058","1.058","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103604","6.6114","0.0001","9.2299","0.0002","7.1878","0.0002","90","","97.639","0.001","90","","434.725","0.017","250","1","250","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0417","0.033","","0.0809","0.0768","","","","0.996","1.05","1.05","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103605","6.6162","0.0002","9.2831","0.0002","7.2","0.0003","90","","97.583","0.001","90","","438.35","0.02","298","1","298","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0507","0.0391","","0.0996","0.0944","","","","0.983","1.058","1.058","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103606","10.565","0.003","6.4178","0.0013","8.039","0.002","90","","91.05","0.04","90","","545","0.2","293","2","293","2","","","","","","","","3","C 1 2 1","C 2y","5","","Dithallium (I)-Molybdate (VI)","","- Mo O4 Tl2 -","- Mo O4 Tl2 -","- Mo4 O16 Tl8 -","4","1","NA0110","Friese, Karen; Aroyo, Mois I.; Folcia, Cesar L.; Madariaga, Gotzon; Breczewski, Tomasz","Characterization of the room-temperature phase of Tl~2~MoO~4~: crystal structure, symmetry mode analysis and second-harmonic generation measurements","Acta Crystallographica Section B","2001","57","2","142","150","10.1107/S0108768100015597","","","0.71069","MoKα","","0.0611","0.0285","","","","0.0388","","","","","","0.708","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103607","5.4549","0.0002","10.6869","0.0004","17.442","0.0006","90","","95.704","0.002","90","","1011.76","0.06","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒1,2-diaminoethane (2/1)","","- C16 H16 N6 O12 -","- C16 H16 N6 O12 -","- C32 H32 N12 O24 -","2","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0503","0.0393","","","","0.1196","","","","","","1.086","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103608","6.697","0.0005","9.1655","0.0008","10.5942","0.0009","65.338","0.003","85.985","0.004","69.313","0.003","550.57","0.08","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","3,5-Dinitrobenzoic acid‒piperazine (2/1)","","- C18 H18 N6 O12 -","- C18 H18 N6 O12 -","- C18 H18 N6 O12 -","1","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0813","0.046","","","","0.1103","","","","","","1.045","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103609","11.6228","0.0004","10.432","0.0003","19.635","0.0006","90","","109.689","0.0018","90","","2241.54","0.12","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒1,4-diazabicyclo[2.2.2]octane‒water (2/1/0.13)","","- C20 H20.26 N6 O12.13 -","- C20 H20.262 N6 O12.131 -","- C80 H81.048 N24 O48.524 -","4","1","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0643","0.0427","","","","0.1078","","","","","","1.054","","","","has coordinates,has Fobs","194474","2020-10-21","18:00:00",""
"2103610","6.0665","0.0002","9.0635","0.0003","21.8452","0.0006","90","","92.031","0.002","90","","1200.38","0.07","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒N,N,N',N'-tetramethylethylenediamine (2/1)","","- C20 H24 N6 O12 -","- C20 H24 N6 O12 -","- C40 H48 N12 O24 -","2","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0718","0.0506","","","","0.1647","","","","","","1.123","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103611","7.1399","0.0002","21.1749","0.0006","7.8255","0.0002","90","","99.199","0.0018","90","","1167.9","0.06","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒N,N'-dimethylpiperazine (2/1)","","- C20 H22 N6 O12 -","- C20 H22 N6 O12 -","- C40 H44 N12 O24 -","2","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0642","0.0442","","","","0.1266","","","","","","1.075","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103612","10.1344","0.0006","4.942","0.0002","27.5984","0.0014","90","","110.96","0.002","90","","1290.78","0.11","150","1","150","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒1,2-bis(4'-pyridyl)ethane (2/1)","","- C26 H20 N6 O12 -","- C26 H20 N6 O12 -","- C52 H40 N12 O24 -","2","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0586","0.0435","","","","0.1115","","","","","","1.045","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103613","4.7297","0.0003","9.3973","0.0006","14.8365","0.0006","104.528","0.003","94.086","0.003","92.793","0.003","635.2","0.06","150","1","100","0.1","","","","","","","","4","P -1","-P 1","2","","3,5-Dinitrobenzoic acid‒trans-1,2-bis(4'-pyridyl)ethene (2/1)","","- C26 H18 N6 O12 -","- C26 H18 N6 O12 -","- C26 H18 N6 O12 -","1","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0716","0.0436","","","","0.109","","","","","","1.031","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103614","4.6956","0.0005","4.6956","0.0005","3.1793","0.0003","90","0.008","90","0.008","90","0.008","70.099","0.012","293","","293","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- Co F2 -","- Co0.125 F0.25 -","- Co2 F4 -","16","1","OS0063","O'Toole, Nicholas J.; Streltsov, Victor A.","Synchrotron X-ray analysis of the electron density in CoF~2~ and ZnF~2~","Acta Crystallographica Section B","2001","57","2","128","135","10.1107/S0108768100017353","","","0.84","synchrotron","","0.019","0.019","","0.015","0.015","","","","2.416","2.416","2.416","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103615","4.7038","0.0015","4.7038","0.0015","3.1336","0.0007","90","0.02","90","0.02","90","0.02","69.33","0.03","293","","293","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- F2 Zn -","- F0.25 Zn0.125 -","- F4 Zn2 -","16","1","OS0063","O'Toole, Nicholas J.; Streltsov, Victor A.","Synchrotron X-ray analysis of the electron density in CoF~2~ and ZnF~2~","Acta Crystallographica Section B","2001","57","2","128","135","10.1107/S0108768100017353","","","0.84","synchrotron","","0.014","0.014","","0.016","0.016","","","","2.388","2.388","2.388","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103616","11.9928","0.0002","11.9928","0.0002","11.9928","0.0002","90","","90","","90","","1724.89","0.05","293","","293","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Al5 Er3 O12 -","- Al5 Er3 O12 -","- Al40 Er24 O96 -","8","0.0833333","OS0064","Etschmann, Barbara; Streltsov, Victor; Ishizawa, Nobuo; Maslen, E. N.","Synchrotron X-ray study of Er~3~Al~5~O~12~ and Yb~3~Al~5~O~12~ garnets","Acta Crystallographica Section B","2001","57","2","136","141","10.1107/S0108768100019923","","","0.75","synchrotron","","0.022","0.022","","0.028","","0.028","","","3.097","","","3.097","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103617","11.9386","0.0004","11.9386","0.0004","11.9386","0.0004","90","","90","","90","","1701.61","0.1","293","","293","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Al5 O12 Yb3 -","- Al5 O12 Yb3 -","- Al40 O96 Yb24 -","8","0.0833333","OS0064","Etschmann, Barbara; Streltsov, Victor; Ishizawa, Nobuo; Maslen, E. N.","Synchrotron X-ray study of Er~3~Al~5~O~12~ and Yb~3~Al~5~O~12~ garnets","Acta Crystallographica Section B","2001","57","2","136","141","10.1107/S0108768100019923","","","0.7","synchrotron","","0.022","0.022","","0.031","","0.031","","","3.453","","","3.453","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103618","4.005","0.0004","4.005","0.0004","4.005","0.0004","90","0.01","90","0.01","90","0.01","64.24","0.011","295","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- K0.934 O2.94 Ta -","- K0.0042 O0.03258 Ta0.0065 -","- K0.0042 O0.03258 Ta0.0065 -","1","0.0208333","OS0066","Arakcheeva, Alla; Chapuis, Gervais; Grinevitch, Vladimir; Shamray, Vladimir","A novel perovskite-like Ta-bronze KTa~1+<i>z~</i>O~3~: preparation, stoichiometry, conductivity and crystal structure studies","Acta Crystallographica Section B","2001","57","2","157","162","10.1107/S0108768100018917","","","0.71073","MoKα","","0.0094","0.0094","","","","0.006","","","","3.05","3.05","3.05","","","","has coordinates,has Fobs","190344","2020-10-21","18:00:00",""
"2103619","12.845","0.005","14.575","0.003","13.779","0.002","90","","117.72","0.02","90","","2283.6","1.1","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H32 O7 -","- C24 H31 O7 -","- C96 H124 O28 -","4","2","AN0566","Palmer, Rex A.; Potter, Brian S.; Lisgarten, John N.; Fenn, Ruth H.; Mason, Sax A.; Mills, Owen S.; Robinson, Peter M.; Watt, C. Ian F.","X-ray and neutron structure of 1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9,10-dihydro-10,10-dimethylanthracene-9-ol (P326); some pitfalls of automatic data collection","Acta Crystallographica Section B","2001","57","3","339","345","10.1107/S0108768100015184","","","1.5418","CuKα","","0.1001","0.0619","","0.1688","0.1506","","","","0.908","1.144","1.144","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103620","12.605","0.005","14.458","0.003","13.588","0.002","90","","117.12","0.02","90","","2204.1","1.1","15","","15","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H32 O7 -","- C25.44 H30.08 O5.925 -","- C101.76 H120.32 O23.7 -","4","2","AN0566","Palmer, Rex A.; Potter, Brian S.; Lisgarten, John N.; Fenn, Ruth H.; Mason, Sax A.; Mills, Owen S.; Robinson, Peter M.; Watt, C. Ian F.","X-ray and neutron structure of 1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9,10-dihydro-10,10-dimethylanthracene-9-ol (P326); some pitfalls of automatic data collection","Acta Crystallographica Section B","2001","57","3","339","345","10.1107/S0108768100015184","","","","","","0.0493","0.0462","","0.132","0.1184","","","","0.779","0.779","0.779","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103621","17.42","","7.421","","8.939","","90","","90","","90","","1155.58","","150","1","150","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.103","0.103","","","","0.185","","","","","","1.2","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103622","17.549","","7.446","","8.959","","90","","90","","90","","1170.67","","250","1","250","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.093","0.093","","","","0.171","","","","","","1.182","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103623","17.576","","7.456","","8.963","","90","","90","","90","","1174.57","","280","1","280","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.121","0.121","","","","0.191","","","","","","1.294","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103624","17.589","","7.458","","8.967","","90","","90","","90","","1176.28","","290","1","290","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.097","0.097","","","","0.159","","","","","","1.218","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103625","17.595","","7.46","","8.968","","90","","90","","90","","1177.13","","295","1","295","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.094","0.094","","","","0.163","","","","","","1.245","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103626","17.601","","7.461","","8.968","","90","","90","","90","","1177.69","","300","1","300","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.09","0.09","","","","0.154","","","","","","1.209","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103627","17.608","","7.462","","8.97","","90","","90","","90","","1178.58","","305","1","305","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.099","0.099","","","","0.165","","","","","","1.291","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103628","17.614","","7.463","","8.971","","90","","90","","90","","1179.27","","310","1","310","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.101","0.101","","","","0.167","","","","","","1.23","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103629","17.621","","7.463","","8.972","","90","","90","","90","","1179.87","","315","1","315","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.102","0.102","","","","0.166","","","","","","1.27","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103630","17.629","","7.465","","8.974","","90","","90","","90","","1180.98","","320","1","320","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.103","0.103","","","","0.161","","","","","","1.279","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103631","17.639","","7.466","","8.975","","90","","90","","90","","1181.94","","330","1","330","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.101","0.101","","","","0.163","","","","","","1.287","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103632","17.648","","7.467","","8.976","","90","","90","","90","","1182.84","","335","1","335","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.101","0.101","","","","0.163","","","","","","1.261","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103633","18.274","0.003","9.887","0.002","14.021","0.002","90","","90.41","0.03","90","","2533.2","0.8","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H28 N2 O2 -","- C32 H28 N2 O2 -","- C128 H112 N8 O8 -","4","0.5","AN0579","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of binaphthol with picolines: structures, selectivity and kinetics of desolvation","Acta Crystallographica Section B","2001","57","3","394","398","10.1107/S010876810002108X","","","0.71073","MoKα","","0.0693","0.0415","","","","0.1105","","","","","","1.035","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103634","12.118","0.001","13.2614","0.001","16.581","0.001","90","0.001","103.448","0.002","90","0.001","2591.5","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C32 H28 N2 O2 -","- C32 H28 N2 O2 -","- C128 H112 N8 O8 -","4","1","AN0579","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of binaphthol with picolines: structures, selectivity and kinetics of desolvation","Acta Crystallographica Section B","2001","57","3","394","398","10.1107/S010876810002108X","","","0.71073","MoKα","","0.071","0.041","","","","0.1055","","","","","","1.021","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103635","18.119","0.003","10.812","0.002","25.665","0.005","90","0.001","90","0.001","90","0.001","5027.8","1.6","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C32 H28 N2 O2 -","- C32 H28 N2 O2 -","- C256 H224 N16 O16 -","8","1","AN0579","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of binaphthol with picolines: structures, selectivity and kinetics of desolvation","Acta Crystallographica Section B","2001","57","3","394","398","10.1107/S010876810002108X","","","0.71073","MoKα","","0.086","0.043","","","","0.1122","","","","","","1.022","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103636","7.305","0.004","11.495","0.005","7.24","0.003","90","","109.71","0.05","90","","572.3","0.5","20","0.1","20","0.1","","","","","","","","4","P 1 c 1","P -2yc","7","NMBA","","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C28 H24 N4 O4 -","2","1","AN0580","Cole, Jacqueline M.; Howard, Judith A. K.; McIntyre, Garry J.","Influence of hydrogen bonding on the second harmonic generation effect: neutron diffraction study of 4-nitro-4'-methylbenzylidene aniline","Acta Crystallographica Section B","2001","57","3","410","414","10.1107/S0108768101002154","","neutron","1.2617","neutrons","","0.0326","0.0306","","0.047","0.0469","","","","1.96","1.995","1.995","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103637","15.35","0.0001","3.6115","0.0004","10.058","0.001","90","","109.56","0.007","90","","525.4","0.08","9.6","0.3","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Na0.282 O5 V2 -","- Na0.666667 O5 V2 -","- Na4 O30 V12 -","6","0.75","AV0034","Ozerov, Ruslan P.; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Volkov, Victor L.","Electron density in the sodium vanadium oxide bronze β-Na~<i>x~</i>V~2~O~5~ at 9K","Acta Crystallographica Section B","2001","57","3","244","250","10.1107/S0108768101002038","","","0.71069","MoKa","","","0.0156","","","0.011","","","","","1.979","1.979","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103638","15.231","0.005","6.778","0.003","8.626","0.003","90","","90","","90","","890.5","0.6","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","9a","4,6-Dimethoxy-3-methyl-1,3,5-triazine-2(3H)-thione","","- C6 H9 N3 O2 S -","- C6 H9 N3 O2 S -","- C24 H36 N12 O8 S4 -","4","0.5","AV0037","Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem","Topochemically controlled solid-state methyl rearrangement in thiocyanurates","Acta Crystallographica Section B","2001","57","3","428","434","10.1107/S0108768101005171","","","0.7107","MoKα","","0.1025","0.0609","","","","0.154","","","","","","1.104","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103639","7.657","0.003","14.361","0.007","8.433","0.004","90","","110.99","0.03","90","","865.8","0.7","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","9b","4,6-Dimethoxy-3-methyl-1,3,5-triazine-2(3H)-thion","","- C6 H9 N3 O2 S -","- C6 H9 N3 O2 S -","- C24 H36 N12 O8 S4 -","4","1","AV0037","Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem","Topochemically controlled solid-state methyl rearrangement in thiocyanurates","Acta Crystallographica Section B","2001","57","3","428","434","10.1107/S0108768101005171","","","0.7107","MoKα","","0.1344","0.0527","","","","0.1592","","","","","","1.075","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103640","7.7771","0.0008","7.9991","0.0007","14.9762","0.0016","90","","94.629","0.001","90","","928.63","0.16","300","2","300","2","","","","","","","","5","P 1 21 1","P 2yb","4","13","1-Methyl-6-methoxy-4-methlthio-1,3,5-triazine-2(1H)-thione","","- C6 H9 N3 O S2 -","- C6 H9 N3 O S2 -","- C24 H36 N12 O4 S8 -","4","2","AV0037","Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem","Topochemically controlled solid-state methyl rearrangement in thiocyanurates","Acta Crystallographica Section B","2001","57","3","428","434","10.1107/S0108768101005171","","","0.71073","MoKα","","0.0614","0.05","","","","0.1196","","","","","","1.051","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103641","15.712","0.007","6.73","0.003","8.731","0.004","90","","90","","90","","923.2","0.7","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","12","1-methyl-2,4-bismethylthio-1,3,5-triazine-6(1H)-one","","- C6 H9 N3 O S2 -","- C6 H9 N3 O S2 -","- C24 H36 N12 O4 S8 -","4","0.5","AV0037","Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem","Topochemically controlled solid-state methyl rearrangement in thiocyanurates","Acta Crystallographica Section B","2001","57","3","428","434","10.1107/S0108768101005171","","","0.7107","MoKα","","0.0763","0.049","","","","0.1171","","","","","","1.076","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103642","9.3255","0.0001","5.4503","0.0001","9.04","0.0001","90","0.001","101.474","0.001","90","0.001","450.291","0.011","100","1","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","BR0102","Zhurova, Elizabeth A.; Pinkerton, A. Alan","Chemical bonding in energetic materials: β-NTO","Acta Crystallographica Section B","2001","57","3","359","365","10.1107/S0108768100020048","","","0.56085","AgKα","","","0.0333","","","","0.0425","","","","","","1.132","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103643","17.43","0.02","7.43","0.02","8.97","0.02","90","","90","","90","","1161","4","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","urea phosphate","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","CA0006","Rodrigues, Bernardo Lages; Tellgren, Roland; Fernandes, Nelson G.","Experimental electron density of urea‒phosphoric acid (1/1) at 100K","Acta Crystallographica Section B","2001","57","3","353","358","10.1107/S0108768101004359","","neutron","1.207","neutron","","0.069","0.053","","","","0.053","","","","","","1.35","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103644","17.4527","0.0007","7.4465","0.0005","8.9589","0.0004","90","","90","","90","","1164.31","0.09","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","urea phosphate","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","CA0006","Rodrigues, Bernardo Lages; Tellgren, Roland; Fernandes, Nelson G.","Experimental electron density of urea‒phosphoric acid (1/1) at 100K","Acta Crystallographica Section B","2001","57","3","353","358","10.1107/S0108768101004359","","","0.71073","MoKα","","0.0963","0.0577","","","","0.053","","","","","","0.69","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103645","10.069","0.0008","20.136","0.002","10.0329","0.0004","90","","90","","90.01","0.01","2034.2","0.3","177","","","","","","","","","","","4","P 1 1 21","P 2c","4","","","","- Be3 F12 K2 Mn2 -","- Be3 F12 K2 Mn2 -","- Be24 F96 K16 Mn16 -","8","4","CK0001","Guelylah, A.; Madariaga, G.; Petricek, V.; Breczewski, T.; Aroyo, M. I.; Bocanegra, E. H.","X-ray diffraction study of the phase transition of K~2~Mn~2~(BeF~4~)~3~: a new type of low-temperature structure for langbeinites","Acta Crystallographica Section B","2001","57","3","221","230","10.1107/S0108768100019960","","","0.71073","MoKα","","0.119","0.064","","0.056","","0.055","","","3.26","3.26","3.26","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103646","9.7105","0.0002","7.4691","0.0001","26.8992","0.0004","90","","90.368","0.001","90","","1950.92","0.06","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl32 Cs16 Hg8 -","8","2","CK0002","Bagautdinov, Bagautdin; Jobst, Andreas; Ludecke, Jens; van Smaalen, Sander","Structural basis for the phase transitions of Cs~2~HgCl~4~","Acta Crystallographica Section B","2001","57","3","231","236","10.1107/S0108768100020322","","","0.71073","Synchrotron","","0.0767","0.0529","","","","0.057","","","","1.27","1.27","1.49","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103647","10.398","0.006","8.662","0.002","15.393","0.006","90","","93.06","0.02","90","","1384.4","1","293","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","DL-Lysine complexed with glutaric acid","","","- C11 H22 N2 O6 -","- C11 H22 N2 O6 -","- C44 H88 N8 O24 -","4","1","DE0009","Saraswathi, N. T.; Manoj, N.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of <small>DL</small>- and <small>L</small>-lysine with glutaric acid","Acta Crystallographica Section B","2001","57","3","366","371","10.1107/S010876810100218X","","","1.5418","CuKα","","0.0414","0.0398","","","","0.1517","","","","","","1.301","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103648","9.044","0.001","9.044","0.001","14.943","0.003","90","","90","","120","","1058.5","0.3","293","2","293","2","","","","","","","","4","P 31","P 31","144","L-Lysine with glutaric acid","","","- C11 H22 N2 O6 -","- C11 H22 N2 O6 -","- C33 H66 N6 O18 -","3","1","DE0009","Saraswathi, N. T.; Manoj, N.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of <small>DL</small>- and <small>L</small>-lysine with glutaric acid","Acta Crystallographica Section B","2001","57","3","366","371","10.1107/S010876810100218X","","","1.5418","CuKα","","0.067","0.063","","","","0.1418","","","","","","1.185","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103649","8.27","0.001","11.579","0.002","25.019","0.004","90","","91.42","0.02","90","","2395","0.6","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","di(2-aminopyridine)-bis(cupferronato)cobalt(II)","di(2-aminopyridine)-bis(N-nitroso-N-phenylhydroxylaminato)-cobalt(II)","","- C22 H22 Co N8 O4 -","- C22 H22 Co N8 O4 -","- C88 H88 Co4 N32 O16 -","4","1","DE0010","Deák, Andrea; Kálmán, Alajos; Párkányi, László; Haiduc, Ionel","Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in supramolecular cobalt(II) and nickel(II) cupferronato complexes incorporating neutral N-donors with intermolecular NH~2~ connectors and solvent molecules","Acta Crystallographica Section B","2001","57","3","303","310","10.1107/S0108768101004426","","","0.71073","MoKα","","0.0981","0.0407","","","","0.1132","","","","","","0.962","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103650","8.321","0.001","11.535","0.002","24.852","0.002","90","","91.55","0.01","90","","2384.5","0.5","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","di(2-aminopyridine)-bis(cupferronato)nickel(II)","di(2-aminopyridine)-bis(N-nitroso-N-phenylhydroxylaminato)-nickel(II)","","- C22 H22 N8 Ni O4 -","- C22 H22 N8 Ni O4 -","- C88 H88 N32 Ni4 O16 -","4","1","DE0010","Deák, Andrea; Kálmán, Alajos; Párkányi, László; Haiduc, Ionel","Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in supramolecular cobalt(II) and nickel(II) cupferronato complexes incorporating neutral N-donors with intermolecular NH~2~ connectors and solvent molecules","Acta Crystallographica Section B","2001","57","3","303","310","10.1107/S0108768101004426","","","0.71073","MoKα","","0.0926","0.0359","","","","0.0947","","","","","","0.93","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103651","10.225","0.001","10.214","0.002","14.163","0.001","73.34","0.009","68.18","0.008","70.45","0.013","1271.6","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Di-(2,6-diamino-4-phenyl-1,3,5-triazine)-bis(N-nitroso-N- phenylhydroxylaminato)-cobalt(II) di-ethanol-bis(N-nitroso-N- phenylhydroxylaminato)-cobalt(II)","","- C23 H25 Co N9 O5 -","- C23 H25 Co N9 O5 -","- C46 H50 Co2 N18 O10 -","2","1","DE0010","Deák, Andrea; Kálmán, Alajos; Párkányi, László; Haiduc, Ionel","Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in supramolecular cobalt(II) and nickel(II) cupferronato complexes incorporating neutral N-donors with intermolecular NH~2~ connectors and solvent molecules","Acta Crystallographica Section B","2001","57","3","303","310","10.1107/S0108768101004426","","","0.7107","MoKα","","0.0577","0.036","","","","0.1055","","","","","","0.978","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103652","7.45067","0.00012","14.1768","0.0002","7.21007","0.00012","97.19","0.0013","118.473","0.0011","80.6428","0.0013","659.553","0.019","295","","295","","","","","","","","","3","P -1","-P 1","2","","bismuth lead oxide","","?","- Bi4.91 O10.5 Pb3.09 -","- Bi9.82 O21 Pb6.18 -","2","1","LC0030","Righi, Lara; Calestani, Gianluca; Gemmi, Mauro; Migliori, Andrea; Bettinelli, Marco","Neutron diffraction study of φ-Bi~8~Pb~5~O~17~: structure refinement and analysis of cationic ordering","Acta Crystallographica Section B","2001","57","3","237","243","10.1107/S0108768101001628","","neutron","1.594","neutron","","","","","","","","","","1.38","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103653","11.02","0.03","10.27","0.02","10.85","0.02","90","","90","","90","","1228","5","295","","295","","","","","","","","","7","P n m a","-P 2ac 2n","62","BCCDBr(38%)","38% Brominated Betaine Calcium Chloride Dihydrate","","- C5 H15 Br0.72 Ca Cl1.28 N O4 -","- C5 H15 Br0.72 Ca Cl1.28 N O4 -","- C20 H60 Br2.88 Ca4 Cl5.12 N4 O16 -","4","0.5","LC0032","Vieira, L. G.; Hernandez, O.; Ribeiro, J. L.; Cousson, A.; Kiat, J.-M.; Chaves, M. R.; Almeida, A.; Klöpperpieper, A.","Structure of the X-phase of 38% brominated betaine calcium chloride dihydrate","Acta Crystallographica Section B","2001","57","3","296","302","10.1107/S0108768101001525","","neutron","1.531","Neutron","","","0.0517","","","","0.0417","","","","","","1.0292","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103654","11.04","0.03","10.22","0.03","10.55","0.02","90","","90","","90","","1190","5","20","","20","","","","","","","","","7","","P 2ac 2ab (x,y,z+1/4)","19","BCCDBr(38%)","38% Brominated Betaine Calcium Chloride Dihydrate","","- C5 H15 Br0.77 Ca Cl1.23 N O4 -","- C5 H15 Br0.773 Ca Cl1.227 N O4 -","- C20 H60 Br3.092 Ca4 Cl4.908 N4 O16 -","4","","LC0032","Vieira, L. G.; Hernandez, O.; Ribeiro, J. L.; Cousson, A.; Kiat, J.-M.; Chaves, M. R.; Almeida, A.; Klöpperpieper, A.","Structure of the X-phase of 38% brominated betaine calcium chloride dihydrate","Acta Crystallographica Section B","2001","57","3","296","302","10.1107/S0108768101001525","","neutron","0.8308","Neutron","","","0.0508","","","","0.0405","","","","","","1.0715","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103655","12.0626","0.0006","41.714","0.001","5.4588","0.0003","73.388","0.004","100.408","0.005","118.274","0.004","2314.7","0.2","293","","293","","","","","","","","","3","P -1","-P 1","2","β-trimyristin (MMM)","β-1,2,3-tri-tetradecanoyl-glycerol","","- C45 H86 O6 -","- C45 H86 O6 -","- C90 H172 O12 -","2","1","NA0112","van Langevelde, Arjen; Peschar, René; Schenk, Henk","Structure of β-trimyristin and β-tristearin from high-resolution X-ray powder diffraction data","Acta Crystallographica Section B","2001","57","3","372","377","10.1107/S0108768100019121","","","0.699716","synchrotron","","","","","","","","","","3.9","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103656","12.0053","0.0007","51.902","0.002","5.445","0.0003","73.752","0.005","100.256","0.006","117.691","0.005","2879.6","0.3","293","","293","","","","","","","","","3","P -1","-P 1","2","β-tristearin (SSS)","β-1,2,3-tri-octadecanoyl-glycerol","","- C57 H110 O6 -","- C57 H110 O6 -","- C114 H220 O12 -","2","1","NA0112","van Langevelde, Arjen; Peschar, René; Schenk, Henk","Structure of β-trimyristin and β-tristearin from high-resolution X-ray powder diffraction data","Acta Crystallographica Section B","2001","57","3","372","377","10.1107/S0108768100019121","","","0.650515","synchrotron","","","","","","","","","","4.4","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103657","8.226","0.004","8.226","0.004","11.019","0.004","90","","90","","120","","645.7","0.5","293","","293","","","","","","","","","4","","","","octane+urea inclusion compound","","","- C13.144 H40.074 N12 O6 -","","","6","","NA0114","Peral, I.; Madariaga, G.; Petricek, V.; Breczewski, T.","Superspace description of the structure of the composite crystal urea/<i>n</i>-octane at room temperature","Acta Crystallographica Section B","2001","57","3","378","385","10.1107/S0108768100020218","","","0.71073","MoKα","","0.0807","0.0551","","","","0.0633","","","","2.54","2.54","3.14","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103658","9.4478","0.0004","11.7644","0.0004","25.9024","0.0012","90","","101.969","0.002","90","","2816.4","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-Diazabicyclo[2.2.2]octane‒3,5-dihydroxybenzoic acid‒water (1/1/1)","","- C13 H20 N2 O5 -","- C13 H20 N2 O5 -","- C104 H160 N16 O40 -","8","2","NA0115","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher","Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2001","57","3","329","338","10.1107/S0108768100019832","","","0.71073","MoKα","","0.1039","0.0538","","","","0.1313","","","","","","1.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103659","7.7793","0.0003","8.1656","0.0003","9.0662","0.0004","104.981","0.002","97.134","0.002","98.066","0.002","543.02","0.04","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Piperazinee‒3,5-dihydroxybenzoic acid‒water (1/2/4)","","- C18 H30 N2 O12 -","- C18 H28.94 N2 O12 -","- C18 H28.94 N2 O12 -","1","0.5","NA0115","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher","Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2001","57","3","329","338","10.1107/S0108768100019832","","","0.71073","MoKα","","0.0433","0.037","","","","0.0957","","","","","","1.055","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103660","8.0804","0.0003","10.6021","0.0006","11.3988","0.0006","90","","109.243","0.003","90","","921.97","0.08","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,2-Diaminoethane‒3,5-dihydroxybenzoic acid‒water (1/2/2)","","- C16 H24 N2 O10 -","- C16 H23.496 N2 O10.004 -","- C32 H46.992 N4 O20.008 -","2","0.5","NA0115","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher","Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2001","57","3","329","338","10.1107/S0108768100019832","","","0.71073","MoKα","","0.0509","0.041","","","","0.1125","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103661","24.7736","0.0006","7.6525","0.0003","14.0096","0.0005","90","","114.375","0.0013","90","","2419.2","0.14","150","0.1","150","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Triaqua-N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidine-2-yl) glycinatolithium,","","- C7 H14 Li N5 O7 -","- C7 H14 Li N5 O7 -","- C56 H112 Li8 N40 O56 -","8","1","NA0116","Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher","Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2001","57","3","317","328","10.1107/S0108768100020280","","","0.71073","MoKα","","0.0663","0.0449","","","","0.1214","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103662","7.5702","0.0001","11.5237","0.0002","13.3743","0.0003","104.435","0.0008","97.8415","0.0008","103.5","0.0007","1074.95","0.03","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Triaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinato]disodium","","- C7 H11 N5 Na O5.5 -","- C7 H11 N5 Na O5.5 -","- C28 H44 N20 Na4 O22 -","4","2","NA0116","Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher","Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2001","57","3","317","328","10.1107/S0108768100020280","","","0.71073","MoKα","","0.0601","0.0468","","","","0.1362","","","","","","1.041","","","","has coordinates","183154","2020-10-21","18:00:00",""
"2103663","7.8114","0.0002","16.4811","0.0005","8.556","0.0002","90","","100.408","0.002","90","","1083.38","0.05","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Aqua-N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinatopotassium","","- C7 H10 K N5 O5 -","- C7 H10 K N5 O5 -","- C28 H40 K4 N20 O20 -","4","1","NA0116","Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher","Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2001","57","3","317","328","10.1107/S0108768100020280","","","0.71073","MoKα","","0.0583","0.0416","","","","0.1079","","","","","","1.072","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103664","7.4476","0.0003","8.2351","0.0004","12.6372","0.0005","105.258","0.002","92.153","0.003","108.94","0.02","700.8","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Tetraaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinato]manganese(II) hexahydrate","","- C14 H36 Mn N10 O18 -","- C14 H36 Mn N10 O18 -","- C14 H36 Mn N10 O18 -","1","0.5","NA0116","Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher","Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2001","57","3","317","328","10.1107/S0108768100020280","","","0.71073","MoKα","","0.0457","0.04","","","","0.1066","","","","","","1.097","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103665","14.185","0.006","14.185","0.006","10.978","0.001","90","","90","","120","","1913","1.2","293","","","","","","","","","","","4","","","","octanedioic acid+urea inclusion compound","","","- C13.144 H36.502 N12 O9.572 -","","","18","","NA0117","Peral, I.; Madariaga, G.; Petříček, V.; Breczewski, T.","Average structure of the composite crystal urea/octanedioic acid at room temperature within the superspace formalism","Acta Crystallographica Section B","2001","57","3","386","393","10.1107/S0108768101002166","","","0.71073","MoKα","","0.2089","0.0591","","","","0.0601","","","","6.05","6.05","8.84","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103666","7.393","0.0004","19.95","0.001","12.163","0.0006","90","","97.77","0.004","90","","1777.45","0.16","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid monoamide","","- C18 H15.3 N O7.15 -","- C18 H14.85 N O7.15 -","- C72 H59.4 N4 O28.6 -","4","2","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0805","0.0381","","","","0.072","","","","","","0.842","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103667","8.7977","0.0008","10.752","0.001","20.177","0.002","90","","90","","90","","1908.6","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N-methylamide)","","- C19 H19 N O8 -","- C19 H19 N O8 -","- C76 H76 N4 O32 -","4","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","1.54178","CuKα","","0.0365","0.0275","","","","0.0755","","","","","","1.079","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103668","8.6699","0.0006","12.0105","0.0007","18.657","0.001","90","","90","","90","","1942.8","0.2","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N,N-dimethylamide)","","- C20 H19 N O7 -","- C20 H19 N O7 -","- C80 H76 N4 O28 -","4","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0605","0.0509","","","","0.1173","","","","","","1.129","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103669","8.9153","0.0006","11.758","0.001","17.976","0.001","90","","90","","90","","1884.4","0.2","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid N,N-dimethyldiamide","","- C20 H20 N2 O6 -","- C20 H20 N2 O6 -","- C80 H80 N8 O24 -","4","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0871","0.049","","","","0.0992","","","","","","0.977","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103670","8.901","0.001","11.272","0.001","10.414","0.001","90","","99.47","0.01","90","","1030.62","0.18","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid N,N,N'-trimethyldiamide","","- C21 H22 N2 O6 -","- C21 H22 N2 O6 -","- C42 H44 N4 O12 -","2","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0426","0.0305","","","","0.0837","","","","","","1.039","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103671","7.193","0.001","14.515","0.002","18.083","0.002","90","","90","","90","","1888","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid monoamide monomethylester","","- C19 H17 N O7 -","- C19 H17 N O7 -","- C76 H68 N4 O28 -","4","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0465","0.0315","","","","0.0897","","","","","","1.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103672","8.127","0.001","14.109","0.002","8.733","0.001","90","","97.97","0.01","90","","991.7","0.2","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N,N-dimethylamide) monomethylester","","- C21 H21 N O7 -","- C21 H21 N O7 -","- C42 H42 N2 O14 -","2","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","1.54178","CuKα","","0.0341","0.0326","","","","0.0893","","","","","","1.062","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103673","7.749","0.002","14.144","0.004","9.063","0.002","90","","110.34","0.02","90","","931.4","0.4","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","N,N-Dimethyl(2R,3S)-2,3-dibenzoyloxy-3-cyanopropanamide","","- C20 H18 N2 O5 -","- C20 H18 N2 O5 -","- C40 H36 N4 O10 -","2","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0962","0.0435","","","","0.1065","","","","","","1.005","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103674","18.873","0.002","6.5212","0.0009","4.998","0.0007","90","","90","","90","","615.13","0.14","110","2","110","2","","","","","","","","4","P c a 21","P 2c -2ac","29","meta-nitroaniline","3-nitro-phenylamine","","- C6 H6 N2 O2 -","- C6 H6 N2 O2 -","- C24 H24 N8 O8 -","4","1","NS0004","Wójcik, Grażyna; Holband, Jolanta","Variable-temperature crystal structure studies of <i>m</i>-nitroaniline","Acta Crystallographica Section B","2001","57","3","346","352","10.1107/S010876810100489X","","","0.71073","MoKα","","0.0413","0.0397","","","","0.108","","","","","","1.101","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103675","14.636","0.008","21.637","0.01","23.45","0.03","90","","90","","90","","7426","11","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Complex of (R)1,7-Dioxaspiro[5.5]undecane/ Hexakis(2,3,6-tri-O-methyl)-alpha-cyclodextrin","","","- C63 H119.65 O37.13 -","- C63 H121.66 O37.13 -","- C252 H486.64 O148.52 -","4","1","NS0005","Makedonopoulou, Stella; Yannakopoulou, Konstantina; Mentzafos, Demetrios; Lamzin, Victor; Popov, Alexander; Mavridis, Irene M.","Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-<i>O</i>-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2001","57","3","399","409","10.1107/S0108768101001963","","","0.55","","","0.0294","0.0289","","","","0.0823","","","","","","1.079","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103676","10.936","0.007","25.53","0.02","29.64","0.04","90","","90","","90","","8275","14","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Complex of (S)1,7-Dioxaspiro[5.5]undecane/ Heptakis (2,3,6-tri-Omethyl)-beta-cyclodextrin","","","- C72 H129.14 O37.57 -","- C72 H137.39 O37.57 -","- C288 H549.56 O150.28 -","4","1","NS0005","Makedonopoulou, Stella; Yannakopoulou, Konstantina; Mentzafos, Demetrios; Lamzin, Victor; Popov, Alexander; Mavridis, Irene M.","Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-<i>O</i>-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2001","57","3","399","409","10.1107/S0108768101001963","","","0.65","","","0.0694","0.0624","","","","0.1831","","","","","","1.042","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103677","9.991","0.005","8.531","0.006","14.359","0.005","90","","90","","90","","1223.9","1.1","295","","295","","","","","","","","","5","P c a 21","P 2c -2ac","29","dinitratotripyrimidinecopper(II)","catena-dinitrato-[m-pyrimidine-N1:N3]-(pyrimidine-N1)-copper(II)","","- C8 H8 Cu N6 O6 -","- C8 H8 Cu N6 O6 -","- C32 H32 Cu4 N24 O24 -","4","1","OA0034","Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Dipyrimidine‒copper(II) dinitrate complexes showing magnetic interactions","Acta Crystallographica Section B","2001","57","3","288","295","10.1107/S0108768101002737","","","0.71073","MoKα","","0.0303","0.0286","","","","0.0782","","","","","","1.038","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103678","10","0.002","8.4519","0.0002","14.187","0.002","90","","90","","90","","1199.1","0.3","100","","100","","","","","","","","","5","P c a 21","P 2c -2ac","29","","catena-dinitrato-[m-pyrimidine-N1:N3]-(pyrimidine-N1)-copper(II)","","- C8 H8 Cu N6 O6 -","- C8 H8 Cu N6 O6 -","- C32 H32 Cu4 N24 O24 -","4","1","OA0034","Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Dipyrimidine‒copper(II) dinitrate complexes showing magnetic interactions","Acta Crystallographica Section B","2001","57","3","288","295","10.1107/S0108768101002737","","","0.71073","MoKα","","0.0835","0.0384","","","","0.0339","","","","","","1.236","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103679","12.408","0.008","11.511","0.009","7.518","0.009","90","","114.99","0.05","90","","973.3","1.6","294","","294","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","diaquadinitratodipyrimidinecopper(II)","catena-diaquadinitrato-[m-pyrimidine-N1:N1]-copper(II)","","- C4 H8 Cu N4 O8 -","- C4 H8 Cu N4 O8 -","- C16 H32 Cu4 N16 O32 -","4","0.5","OA0034","Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Dipyrimidine‒copper(II) dinitrate complexes showing magnetic interactions","Acta Crystallographica Section B","2001","57","3","288","295","10.1107/S0108768101002737","","","0.71073","MoKα","","0.0292","0.0285","","","","0.0821","","","","","","1.152","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103680","7.1658","0.0012","14.105","0.002","7.5358","0.0014","90","","114.324","0.012","90","","694.1","0.2","296","","296","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","diaquadinitratodipyrimidinecopper(II)","diaquadinitratodipyrimidinecopper(II)","","- C8 H12 Cu N6 O8 -","- C8 H12 Cu N6 O8 -","- C16 H24 Cu2 N12 O16 -","2","0.5","OA0034","Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Dipyrimidine‒copper(II) dinitrate complexes showing magnetic interactions","Acta Crystallographica Section B","2001","57","3","288","295","10.1107/S0108768101002737","","","0.71073","MoKα","","0.0603","0.0517","","","","0.148","","","","","","1.079","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103681","5.083","0.003","7.881","0.005","8.863","0.005","81.72","0.05","84.78","0.05","89.59","0.05","349.9","0.4","295","","","","","","","","","","","5","P 1","P 1","1","","","","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","1","1","OS0070","Olovsson, I.; Ptasiewicz-Bak, H.; Gustafsson, T.; Majerz, I.","Asymmetric hydrogen bonds in centrosymmetric environment: neutron study of very short hydrogen bonds in potassium hydrogen dichloromaleate","Acta Crystallographica Section B","2001","57","3","311","316","10.1107/S0108768101003779","","neutron","1.207","neutron","","","0.0638","","","","0.0817","","","","","","1.0383","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103682","5.022","0.002","7.827","0.004","8.838","0.004","80.99","0.02","85.13","0.02","88.95","0.02","341.9","0.3","30","","","","","","","","","","","5","P 1","P 1","1","","","","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","1","1","OS0070","Olovsson, I.; Ptasiewicz-Bak, H.; Gustafsson, T.; Majerz, I.","Asymmetric hydrogen bonds in centrosymmetric environment: neutron study of very short hydrogen bonds in potassium hydrogen dichloromaleate","Acta Crystallographica Section B","2001","57","3","311","316","10.1107/S0108768101003779","","neutron","1.207","neutron","","","0.058","","","","0.0805","","","","","","1.7718","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103683","23.51","0.004","23.51","0.004","5.025","0.001","90","","90","","90","","2777.4","0.9","170","0.5","","","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- Ca2 Co O7 Si2 -","- Ca2 Co O7 Si2 -","- Ca36 Co18 O126 Si36 -","18","4.5","SN0009","Hagiya, Kenji; Kusaka, Katsuhiro; Ohmasa, Masaaki; Iishi, Kazuaki","Commensurate structure of Ca~2~CoSi~2~O~7~, a new twinned orthorhombic structure","Acta Crystallographica Section B","2001","57","3","271","277","10.1107/S010876810100101X","","","0.71073","MoKα","","0.084","0.084","","0.139","","0.139","","","","","","1.21","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103684","12.6551","0.0018","12.6551","0.0018","8.734","0.0017","90","","90","","90","","1398.8","0.4","150","","150","","","","","","","","","4","P 42/n c m :2","-P 4ac 2ac","138","","","","- C10 H8 Br4 O4 -","- C10 H8 Br4 O4 -","- C40 H32 Br16 O16 -","4","0.25","BM0041","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family: the key role of water in the structure of 2,3,5,6-tetrabromo-<i>trans</i>-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol dihydrate determined by X-ray and neutron diffraction at 150K","Acta Crystallographica Section B","2001","57","4","560","566","10.1107/S0108768101008412","","neutron","","neutron","","0.0607","0.0607","","","","0.0819","","","","","","6.188","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103685","12.6551","0.0018","12.6551","0.0018","8.734","0.0017","90","","90","","90","","1398.8","0.4","150","","150","","","","","","","","","4","P 42/n c m :2","-P 4ac 2ac","138","","","","- C10 H8 Br4 O4 -","- C10 H8 Br4 O4 -","- C40 H32 Br16 O16 -","4","0.25","BM0041","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family: the key role of water in the structure of 2,3,5,6-tetrabromo-<i>trans</i>-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol dihydrate determined by X-ray and neutron diffraction at 150K","Acta Crystallographica Section B","2001","57","4","560","566","10.1107/S0108768101008412","","","0.71073","MoKα","","0.0219","0.0201","","","","0.0532","","","","","","1.224","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103686","13.089","0.002","5.329","0.001","15.921","0.006","90","0.2","108.57","0.02","90","0.2","1052.7","0.5","100","5","100","5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Δ,L-Alanyl-L,D-methionine","","- C8 H16 N2 O3 S -","- C8 H16 N2 O3 S -","- C32 H64 N8 O12 S4 -","4","1","BM0043","Guillot, Régis; Muzet, Nicolas; Dahaoui, Slimane; Lecomte, Claude; Jelsch, Christian","Experimental and theoretical charge density of <small>DL</small>-alanyl-methionine","Acta Crystallographica Section B","2001","57","4","567","578","10.1107/S0108768101007212","","","0.7107","MoKα","","0.0302","0.0302","","","","0.0253","","","","","","1.52","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103687","10.8901","0.0017","7.8842","0.0013","8.0619","0.0013","90","","104.228","0.003","90","","670.96","0.19","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Li2(1,5NDS).2H2O","Dilithium 1,5-naphthalenedisulfonate dihydrate","","- C10 H10 Li2 O8 S2 -","- C10 H10 Li2 O8 S2 -","- C20 H20 Li4 O16 S4 -","2","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0386","0.0349","","","","0.1006","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103688","11.6398","0.0017","5.5507","0.0008","10.7148","0.0016","90","","96.187","0.003","90","","688.24","0.17","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Na2(1,5NDS).2H2O","disodium 1,5-naphthalenedisulfonate hihydrate","","- C10 H10 Na2 O8 S2 -","- C10 H10 Na2 O8 S2 -","- C20 H20 Na4 O16 S4 -","2","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0344","0.0311","","","","0.0918","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103689","11.0278","0.0018","8.5748","0.0014","7.9845","0.0013","90","","102.631","0.003","90","","736.8","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","K2(1,5NDS).2H2O","dipotassium 1,5-naphthalenedisulfonate dihydrate","","- C10 H10 K2 O8 S2 -","- C10 H10 K2 O8 S2 -","- C20 H20 K4 O16 S4 -","2","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0379","0.033","","","","0.0939","","","","","","1.099","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103690","13.1955","0.0008","6.6981","0.0004","9.6616","0.0006","90","","92.304","0.001","90","","853.25","0.09","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Mg(H2O)6(C10H6(SO3)2)","(hexaaqua)-magnesium(II) 1,5-naphthalenedisulfonate","","- C10 H18 Mg O12 S2 -","- C10 H18 Mg O12 S2 -","- C20 H36 Mg2 O24 S4 -","2","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0301","0.0282","","","","0.0858","","","","","","1.049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103691","7.8971","0.0008","8.175","0.0008","11.2358","0.0011","73.945","0.002","83.063","0.002","83.435","0.002","689.48","0.12","293","2","293","2","","","","","","","","5","P -1","-P 1","2","Ca(1,5NDS).2H2O","calcium 1,5-naphthalenedisulfonate dihydrate","","- C10 H10 Ca O8 S2 -","- C10 H10 Ca O8 S2 -","- C20 H20 Ca2 O16 S4 -","2","1","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0376","0.0343","","","","0.1011","","","","","","1.086","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103692","9.5424","0.0011","21.705","0.002","5.8137","0.0007","90","","90","","90","","1204.1","0.2","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Sr(1,5NDS).H2O","strontium 1,5-naphthalenedisulfonate monohydrate","","- C10 H8 O7 S2 Sr -","- C10 H8 O7 S2 Sr -","- C40 H32 O28 S8 Sr4 -","4","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0295","0.0225","","","","0.059","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103693","9.7662","0.0014","22.08","0.003","5.987","0.0008","90","","90","","90","","1291","0.3","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Ba(1,5NDS).H2O","barium 1,5-naphthalenedisulfonate monohydrate","","- C10 H8 Ba O7 S2 -","- C10 H8 Ba O7 S2 -","- C40 H32 Ba4 O28 S8 -","4","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0273","0.0226","","","","0.0556","","","","","","1.013","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103694","7.758","0.001","15.55","0.002","17.179","0.002","90","","110.72","0.01","90","","1938.4","0.4","293","1","293","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7-b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C100 H56 N8 O16 -","4","1","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.088","0.066","","","","0.167","","","","","","1.06","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103695","15.444","0.003","15.513","0.004","17.111","0.004","90","","110.04","0.01","90","","3851.3","1.6","295","1","295","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C200 H112 N16 O32 -","8","2","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.132","0.076","","","","0.191","","","","","","1.06","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103696","15.383","0.002","15.424","0.003","17.026","0.003","90","","109.31","0.01","90","","3812.5","1.1","273","1","273","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7-b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C200 H112 N16 O32 -","8","2","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.081","0.052","","","","0.13","","","","","","1.06","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103697","15.372","0.002","15.414","0.003","17.004","0.003","90","","109.24","0.01","90","","3804","1.1","250","1","250","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C200 H112 N16 O32 -","8","2","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.078","0.051","","","","0.126","","","","","","1.06","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103698","8.012","0.001","16.171","0.002","18.28","0.002","80.78","0.01","83.45","0.01","84.07","0.01","2313.8","0.5","294","1","294","1","","","","","","","","3","P -1","-P 1","2","","7b-triisopropylsilylfluoradene","","- C28 H32 Si -","- C28.0015 H32 Si -","- C112.006 H128 Si4 -","4","2","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.063","0.055","","","","0.144","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103699","7.722","0.002","15.513","0.004","17.111","0.004","90","","110.04","0.01","90","","1925.6","0.8","295","1","295","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C100 H56 N8 O16 -","4","1","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.113","0.086","","","","0.185","","","","","","1.03","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103700","8.012","0.001","16.171","0.002","18.28","0.002","80.78","0.01","83.45","0.01","84.07","0.01","2313.8","0.5","294","1","294","1","","","","","","","","3","B -1","-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)","2","","7b-triisopropylsilylfluoradene","","- C28 H32 Si -","- C28.006 H32 Si -","- C112.024 H128 Si4 -","4","","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.088","0.082","","","","0.206","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2103701","16.0665","0.0015","12.5929","0.0011","9.644","0.0011","90","","94.626","0.009","90","","1944.9","0.3","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","[(R)-1-cyanoethyl](pyridine)bis(dimethylglyoximato)cobalt(III) initial","","- C16 H23 Co N6 O4 -","- C16 H23 Co N6 O4 -","- C64 H92 Co4 N24 O16 -","4","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","","0.71073","MoKα","","0.0911","0.0522","","","","0.1733","","","","","","1.019","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103702","16.023","0.005","12.6272","0.0018","9.628","0.002","90","","94.23","0.02","90","","1942.7","0.8","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","[(R)-1-cyanoethyl](pyridine)bis(dimethylglyoximato)cobalt(III) irradiated","","- C16 H23 Co N6 O4 -","- C16 H23 Co N6 O4 -","- C64 H92 Co4 N24 O16 -","4","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","","0.71073","MoKα","","0.1137","0.0438","","","","0.155","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103703","16.023","0.005","12.627","0.002","9.628","0.002","90","","94.23","0.02","90","","1942.7","0.8","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","[(R)-1-cyanoethyl](pyridine)bis(dimethylglyoximato)cobalt(III) irradiated","","- C16 H22 Co D N6 O4 -","- C16 H22 Co D N6 O4 -","- C64 H88 Co4 D4 N24 O16 -","4","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","neutron","1.06","Neutron","","0.1321","0.132","","0.3278","0.3276","","","","3.303","3.311","3.311","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103704","11.4309","0.0012","11.6591","0.0006","30.701","0.003","90","","90","","90","","4091.6","0.6","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","[(R,S)-1-cyanoethyl](piperidine)bis(dimethylglyoximato)cobalt(III) initial","","- C16 H29 Co N6 O4 -","- C16 H29 Co N6 O4 -","- C128 H232 Co8 N48 O32 -","8","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","","0.71073","MoKα","","0.0893","0.0837","","","","0.2523","","","","","","1.766","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103705","11.4039","0.0002","11.7354","0.0002","30.7446","0.0001","90","","90","","90","","4114.53","0.1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","[(R,S)-1-cyanoethyl](piperidine)bis(dimethylglyoximato)cobalt(III) irradiated","","- C16 H29 Co N6 O4 -","- C16 H29 Co N6 O4 -","- C128 H232 Co8 N48 O32 -","8","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","","0.71073","MoKα","","0.0842","0.0454","","","","0.0966","","","","","","1.011","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103706","11.4039","0.0002","11.7354","0.0001","30.7446","0.0002","90","","90","","90","","4114.53","0.08","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","[(R,S)-1-cyanoethyl](piperidine)bis(dimethylglyoximato)cobalt(III) irradiated","","- C16 H28 Co D N6 O4 -","- C16 H28 Co D N6 O4 -","- C128 H224 Co8 D8 N48 O32 -","8","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","neutron","1.06","Neutron","","0.1043","0.1036","","","","0.268","","","","","","1.158","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103707","11.693","0.002","7.225","0.001","7.902","0.002","90","","103.7","0.03","90","","648.6","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","cis(1R*,2S*)-2-hydroxy-1-cyclopentanecarboxamide","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","1.54178","CuKα","","0.0437","0.0406","","","","0.1272","","","","","","1.138","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103708","9.879","0.002","8.41","0.002","8.25","0.002","90","","90","","90","","685.4","0.3","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","trans(1S*,2S*)-2-hydroxy-1-cyclopentanecarboxamide","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","1.54178","CuKα","","0.0479","0.034","","","","0.1133","","","","","","0.86","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103709","13.246","0.005","6.988","0.002","13.299","0.006","90","","113.78","0.08","90","","1126.5","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(1S*,2S*,4R*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxamide","","- C10 H19 N O2 -","- C10 H19 N O2 -","- C40 H76 N4 O8 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","0.7107","MoKα","","0.1804","0.0502","","","","0.1657","","","","","","0.948","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103710","5.931","0.001","6.2","0.001","15.951","0.003","84.3","0.04","89.97","0.04","62.28","0.04","516","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","(1R*,2S*,4R*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic acid","","- C10 H18 O3 -","- C10 H18 O3 -","- C20 H36 O6 -","2","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","0.7107","MoKα","","0.091","0.0477","","","","0.1776","","","","","","1.147","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103711","16.862","0.002","6.104","0.001","10.519","0.003","90","","107.03","0.04","90","","1035.2","0.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","(1S*,2R*,4R*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic acid","","- C10 H18 O3 -","- C10 H18 O3 -","- C40 H72 O12 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","1.54178","CuKα","","0.0732","0.0541","","","","0.1688","","","","","","0.951","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103712","6.17","0.002","21.749","0.002","7.892","0.001","90","","105.57","0.04","90","","1020.2","0.4","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","(1S*,2R*,5R*)-5-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic acid","","- C10 H18 O3 -","- C10 H18 O3 -","- C40 H72 O12 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","0.7107","MoKα","","0.0976","0.0474","","","","0.1875","","","","","","0.932","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103713","3.387","0.001","3.387","0.001","6.703","0.002","90","","90","","120","","66.59","0.01","293","","293","","","","","","","","","3","","","","","","","- C3.2 B1.1 Sc2 -","","","1","","JS0110","Onoda, Mitsuko; Shi, Ying; Leithe-Jasper, A.; Tanaka, Takaho","Structure refinement of the layered composite crystal Sc~2~B~1.1~C~3.2~ in a five-dimensional formalism","Acta Crystallographica Section B","2001","57","4","449","457","10.1107/S0108768101006607","","","0.7093","MoKα","","","0.053","","","0.048","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103714","7.019","0.002","7.472","0.002","9.498","0.002","90","","99.94","0.02","90","","490.7","0.2","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Copper(II) Hydrogenmalonate Dihydrate","","- C6 H10 Cu O10 -","- C6 H10 Cu O10 -","- C12 H20 Cu2 O20 -","2","0.5","LC0029","Lenstra, A. T. H.; Kataeva, O. N.","Structures of copper(II) and manganese(II) di(hydrogen malonate) dihydrate; effects of intensity profile truncation and background modelling on structure models","Acta Crystallographica Section B","2001","57","4","497","506","10.1107/S0108768101004050","","","0.71073","Mo-Kα","","0.073","0.048","","0.041","","0.052","","","3.059","","","4.862","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103715","7.0655","0.0007","7.5017","0.0008","9.676","0.001","90","","100.88","0.02","90","","503.64","0.1","294","","294","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Copper(II) bis(hydrogenmalonate) dihydrate","","- C6 H10 Cu O10 -","- C6 H10 Cu O10 -","- C12 H20 Cu2 O20 -","2","0.5","LC0029","Lenstra, A. T. H.; Kataeva, O. N.","Structures of copper(II) and manganese(II) di(hydrogen malonate) dihydrate; effects of intensity profile truncation and background modelling on structure models","Acta Crystallographica Section B","2001","57","4","497","506","10.1107/S0108768101004050","","","0.71073","Mo-Kα","","0.083","0.083","","0.065","","0.064","","","4.114","","","4.108","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103716","7.0909","0.0007","7.3518","0.0007","9.577","0.001","90","","99.73","0.02","90","","492.08","0.09","294","","294","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Manganese(II) Bis(hydrogenmalonate) Dihydrate","","- C6 H10 Mn O10 -","- C6 H10 Mn O10 -","- C12 H20 Mn2 O20 -","2","0.5","LC0029","Lenstra, A. T. H.; Kataeva, O. N.","Structures of copper(II) and manganese(II) di(hydrogen malonate) dihydrate; effects of intensity profile truncation and background modelling on structure models","Acta Crystallographica Section B","2001","57","4","497","506","10.1107/S0108768101004050","","","0.71073","Mo-Kα","","0.208","0.06","","0.041","","0.051","","","3.059","","","3.561","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103717","12.1966","0.0011","17.9677","0.0013","10.5667","0.0008","90","","90.555","0.005","90","","2315.5","0.3","0","","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 B2 Cl6 F8 Fe N24 -","- C18 H30 B2 Cl6 F8 Fe N24 -","- C36 H60 B4 Cl12 F16 Fe2 N48 -","2","0.5","NA0120","Dova, Eva; Stassen, Arno F.; Driessen, René A. J.; Sonneveld, Ed; Goubitz, Kees; Peschar, René; Haasnoot, Jaap G.; Reedijk, Jan; Schenk, Henk","Structure determination of the [Fe(teec)~6~](BF~4~)~2~ metal complex from laboratory and synchrotron X-ray powder diffraction data with grid-search techniques","Acta Crystallographica Section B","2001","57","4","531","538","10.1107/S010876810100828X","","","0.99542","??Kα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103718","8.279","0.001","10.184","0.001","5.353","0.002","99.72","0.02","104.05","0.02","87.73","0.01","431.54","0.18","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","2-aminopyridinium hydrogen squarate, 1:1","","- C8 H7 N3 O4 -","- C8 H7 N3 O4 -","- C16 H14 N6 O8 -","2","1","NA0121","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone","General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals","Acta Crystallographica Section B","2001","57","4","591","598","10.1107/S010876810100814X","","","0.71073","MoKα","","0.0659","0.0498","","","","0.1496","","","","","","1.016","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103719","3.812","0.001","11.012","0.002","21.942","0.005","100.78","0.02","91.66","0.02","88.26","0.02","904.1","0.4","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","3-aminopyridinium . hydrogen squarate, 1:1","","- C9 H8 N2 O4 -","- C9 H8 N2 O4 -","- C36 H32 N8 O16 -","4","2","NA0121","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone","General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals","Acta Crystallographica Section B","2001","57","4","591","598","10.1107/S010876810100814X","","","0.71073","MoKα","","0.1066","0.064","","","","0.2029","","","","","","1.056","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103720","10.283","0.003","7.068","0.001","12.642","0.002","90","","97.95","0.02","90","","910","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-aminopyridinium . hydrogen squarate, 1:1","","- C9 H8 N2 O4 -","- C9 H8 N2 O4 -","- C36 H32 N8 O16 -","4","1","NA0121","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone","General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals","Acta Crystallographica Section B","2001","57","4","591","598","10.1107/S010876810100814X","","","0.71073","MoKα","","0.0468","0.0379","","","","0.1186","","","","","","1.072","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103721","7.209","0.001","7.861","0.001","8.443","0.001","108.07","0.01","91.62","0.01","89.83","0.01","454.68","0.1","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","8-aminoquinolinium . squarate, 1:2","","- C22 H18 N4 O4 -","- C22 H18 N4 O4 -","- C22 H18 N4 O4 -","1","0.5","NA0121","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone","General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals","Acta Crystallographica Section B","2001","57","4","591","598","10.1107/S010876810100814X","","","0.71073","MoKα","","0.0479","0.043","","","","0.1295","","","","","","1.056","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2103722","13.384","0.002","17.452","0.003","11.596","0.003","90","","90","","90","","2708.6","0.9","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H48 N2 O2 -","- C28 H48 N2 O2 -","- C112 H192 N8 O8 -","4","1","AN0583","Atencio, Reinaldo; Visbal, Gonzalo; Pekerar, Sara; Papale, Jham; Urbina, Julio A.","Studies of molecular structure parameters of 20-piperidin-2-yl-5α-pregnan-3β,20-diol and its <i>N</i>-methyl derivative: two inhibitors of Δ^24(25)^ sterol methyl transferase and Δ^24(24')^ sterol methyl reductase of <i>Trypanosoma cruzi</i>","Acta Crystallographica Section B","2001","57","5","714","721","10.1107/S0108768101013234","","","0.71069","MoKα","","0.1029","0.0549","","0.1831","","0.1408","","","0.959","","","1.003","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103723","10.478","0.003","7.213","0.002","16.384","0.002","90","","99.58","0.02","90","","1221","0.5","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C27 H47 N O2 -","- C27 H47 N O2 -","- C54 H94 N2 O4 -","2","1","AN0583","Atencio, Reinaldo; Visbal, Gonzalo; Pekerar, Sara; Papale, Jham; Urbina, Julio A.","Studies of molecular structure parameters of 20-piperidin-2-yl-5α-pregnan-3β,20-diol and its <i>N</i>-methyl derivative: two inhibitors of Δ^24(25)^ sterol methyl transferase and Δ^24(24')^ sterol methyl reductase of <i>Trypanosoma cruzi</i>","Acta Crystallographica Section B","2001","57","5","714","721","10.1107/S0108768101013234","","","0.71069","MoKα","","0.074","0.047","","0.1404","","0.1157","","","0.991","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103724","9.533","0.0005","13.54","0.0007","14.644","0.0009","93.88","0.002","95.02","0.002","90.14","0.003","1878.57","0.18","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C88 H70 O28 -","- C88 H70 O28 -","- C88 H70 O28 -","1","0.5","BK0091","Herbstein, Frank H.; Kapon, Moshe; Shteiman, Vitaly","Determination of the structure of 2(benzene-1,3,5-tricarboxylic acid)·1.5(pyrene)·2(methanol) and comparison with that of 2(benzene-1,3,5-tricarboxylic acid)·pyrene·2(ethanol)","Acta Crystallographica Section B","2001","57","5","692","696","10.1107/S0108768101010527","","","0.7107","MoKα","","0.1188","0.0577","","","","0.1409","","","","","","1.021","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103725","6.607","0.0015","6.907","0.0007","10.539","0.003","90","","104","0.04","90","","466.66","0.19","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","maleic hydrazidem polymorph 3","1,2-dihydroxypyridazine; 6-hydroxy-3-pyridazinone polymorph 3","","- C4 H4 N2 O2 -","- C4 H4 N2 O2 -","- C16 H16 N8 O8 -","4","1","BM0045","Katrusiak, Andrzej","Polymorphism of maleic hydrazide. I","Acta Crystallographica Section B","2001","57","5","697","704","10.1107/S010876810101151X","","","1.54178","CuKα","","0.055","0.0475","","","","0.1036","","","","","","1.093","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103726","5.8181","0.001","5.8","0.001","7.309","0.001","78.8","0.03","99.36","0.03","107.13","0.03","229.75","0.08","300","1","300","1","","","","","","","","4","P -1","-P 1","2","maleic hydrazide","1,2-dihydropyridazine-3,6-dione; 6-hydroxy-3-pyridazinone","","- C4 H4 N2 O2 -","- C4 H4 N2 O2 -","- C8 H8 N4 O4 -","2","1","BM0045","Katrusiak, Andrzej","Polymorphism of maleic hydrazide. I","Acta Crystallographica Section B","2001","57","5","697","704","10.1107/S010876810101151X","","","0.71073","MoKα","","0.0869","0.0535","","","","0.0882","","","","","","1.01","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103727","18.704","0.003","18.704","0.003","22.675","0.004","90","","90","","120","","6870","2","299","1","299","1","","","","","","","","2","P 3 c 1","P 3 -2""c","158","","perchlorophenalenyl radical","","- C13 Cl9 -","- C13.0038 Cl9.0026 -","- C234.068 Cl162.047 -","18","3","BS0014","Koutentis, P. A.; Haddon, R. C.; Oakley, R. T.; Cordes, A. W.; Brock, C. P.","Perchlorophenalenyl radical, C~13~Cl~9~: a modulated structure with nine threefold-symmetric molecules in the asymmetric unit","Acta Crystallographica Section B","2001","57","5","680","691","10.1107/S0108768101011193","","","0.71073","MoKα","","0.16","0.094","","","","0.174","","","","","","2.15","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103728","18.704","0.003","18.704","0.003","3.7792","0.0007","90","","90","","120","","1145","0.3","299","1","299","1","","","","","","","","2","R 3 m :H","R 3 -2""","160","","perchlorophenalenyl radical","","- C13 Cl9 -","- C13 Cl9 -","- C39 Cl27 -","3","0.166667","BS0014","Koutentis, P. A.; Haddon, R. C.; Oakley, R. T.; Cordes, A. W.; Brock, C. P.","Perchlorophenalenyl radical, C~13~Cl~9~: a modulated structure with nine threefold-symmetric molecules in the asymmetric unit","Acta Crystallographica Section B","2001","57","5","680","691","10.1107/S0108768101011193","","","0.71073","MoKα","","0.046","0.045","","","","0.14","","","","","","4.08","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103729","10.6768","0.0003","10.6768","0.0003","3.6566","0.0001","90","","90","","120","","360.986","0.017","295","","295","","","","","","","","","3","P 63/m","-P 6c","176","","","","- In0.54 Nb3 Te4 -","- In0.5392 Nb3 Te4 -","- In1.0784 Nb6 Te8 -","2","0.166667","CK0007","Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; van Smaalen, Sander","Bulk modulus and non-uniform compression of Nb~3~Te~4~ and In~<i>x~</i>Nb~3~Te~4~ (<i>x</i> < 1) channel compounds","Acta Crystallographica Section B","2001","57","5","665","672","10.1107/S0108768101011685","","","0.13918","synchrotron","","","","","","","","","","1.61","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103730","7.169","0.002","8.452","0.002","11.364","0.003","82.77","0.01","80.84","0.01","87.72","0.02","674.2","0.3","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C11 H2 Co2 O9 -","- C11 H2 Co2 O9 -","- C22 H4 Co4 O18 -","2","1","LC0036","Bianchi, Riccardo; Gervasio, Giuliana; Marabello, Domenica","Experimental electron density in the triclinic phase of Co~2~(CO)~6~(μ-CO)(μ-C~4~O~2~H~2~) at 120K","Acta Crystallographica Section B","2001","57","5","638","645","10.1107/S0108768101009028","","","0.71073","MoKα","","","0.0239","","","","0.0301","","","","","","0.867","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103731","20.983","0.0003","20.983","0.0003","7.621","0.0001","90","","90","","120","","2905.88","0.07","293","2","293","2","","","","","","","","4","P 3","P 3","143","","","","- C6 H11 N O -","- C6 H10.35 N O -","- C108 H186.3 N18 O18 -","18","6","NA0119","Olivato, Paulo R.; Ribeiro, Douglas S.; Zukerman-Schpector, J.; Bombieri, Gabriella","Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime","Acta Crystallographica Section B","2001","57","5","705","713","10.1107/S0108768101009624","","","0.7107","MoKα","","0.1006","0.0925","","","","0.27","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103732","5.2634","0.0009","23.222","0.003","7.3962","0.0008","90","","107.66","0.01","90","","861.4","0.2","293","2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-methylthio-cyclohexanone oxime","","- C7 H13 N O S -","- C7 H13 N O S -","- C28 H52 N4 O4 S4 -","4","1","NA0119","Olivato, Paulo R.; Ribeiro, Douglas S.; Zukerman-Schpector, J.; Bombieri, Gabriella","Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime","Acta Crystallographica Section B","2001","57","5","705","713","10.1107/S0108768101009624","","","0.71073","MoKα","","0.0967","0.0364","","","","0.1017","","","1.003","","","1.003","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103733","12.5662","0.0006","10.1714","0.0006","14.3863","0.0009","90","","90","","90","","1838.8","0.18","293","2","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2-dimethylaminocyclohexanone oxime","","- C8 H16 N2 O -","- C8 H16 N2 O -","- C64 H128 N16 O8 -","8","1","NA0119","Olivato, Paulo R.; Ribeiro, Douglas S.; Zukerman-Schpector, J.; Bombieri, Gabriella","Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime","Acta Crystallographica Section B","2001","57","5","705","713","10.1107/S0108768101009624","","","0.71073","MoKα","","0.0709","0.039","","","","0.1146","","","1.031","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103734","4.6103","0.00003","16.4621","0.0003","14.6751","0.0002","90","","90","","90","","1113.77","0.03","298","","295","","","","","","","","","3","C m c m","-C 2c 2","63","","pentamethylcyclopentadienylsodium","","- C10 H15 Na -","- C12.5 Na -","- C50 Na4 -","4","0.25","NA0125","Tedesco, Consiglia; Dinnebier, Robert E.; Olbrich, Falk; van Smaalen, Sander","Disordered crystal structure of pentamethylcyclopentadienylsodium as seen by high-resolution X-ray powder diffraction","Acta Crystallographica Section B","2001","57","5","673","679","10.1107/S010876810101237X","","","0.491213","","","","","","","","","","","0.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103735","11.493","0.003","7.685","0.001","18.15","0.003","90","","91.49","0.02","90","","1602.5","0.5","213","","213","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","potassium [2.2]paracyclophane-4-sulfonate","","- C16 H19 K O5 S -","- C16 H19 K O5 S -","- C64 H76 K4 O20 S4 -","4","1","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.086","0.086","","0.087","","0.087","","","1.362","","","1.362","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103736","15.927","0.002","7.7031","0.0004","26.257","0.002","90","","98.17","0.01","90","","3188.7","0.5","211","","211","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","[2.2]paracyclophane-4,15-disulfonic anhydride","","- C16.5 H15 Cl O5 S2 -","- C16.5 H15 Cl O5 S2 -","- C132 H120 Cl8 O40 S16 -","8","1","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.065","0.061","","0.068","","0.067","","","0.98","","","1.026","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103737","8.725","0.007","10.259","0.007","10.95","0.006","90","","92.87","0.04","90","","978.9","1.2","293","","293","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","[2.2]paracyclophane-4,15-disulfonimide","","- C20 H21 N3 O4 S2 -","- C20 H21 N3 O4 S2 -","- C40 H42 N6 O8 S4 -","2","0.5","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","0.71069","MoKα","","0.056","0.056","","0.064","","0.064","","","0.764","","","0.764","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103738","10.587","0.002","10.779","0.003","15.644","0.005","90","","90","","90","","1785.3","0.8","293","","293","","","","","","","","","5","P m c n","-P 2n 2a","62","","N-n-propyl-[2.2]paracyclophane-4,15-disulfonimide","","- C19 H21 N O4 S2 -","- C19 H21 N O4 S2 -","- C76 H84 N4 O16 S8 -","4","0.5","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.089","0.089","","0.095","","0.095","","","0.872","","","0.872","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103739","12.845","0.002","15.0121","0.0007","18.643","0.0008","90","","90","","90","","3594.9","0.6","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","N-isopropyl-[2.2]paracyclophane-4,15-disulfonimide","","- C19 H21 N O4 S2 -","- C19 H21 N O4 S2 -","- C152 H168 N8 O32 S16 -","8","1","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.064","0.064","","0.069","","0.069","","","0.984","","","0.984","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103740","9.826","0.002","14.632","0.002","23.77","0.004","90","","90","","90","","3417.5","1","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","N-cyclopropyl-[2.2]paracyclophane-4,15-disulfonimide","","- C19 H19 N O4 S2 -","- C19 H19 N O4 S2 -","- C152 H152 N8 O32 S16 -","8","1","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","0.71069","MoKα","","0.046","0.046","","0.052","","0.052","","","0.772","","","0.772","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103741","9.915","0.002","12.426","0.001","15.418","0.002","90","","90","","90","","1899.6","0.5","293","","293","","","","","","","","","5","P m c n","-P 2n 2a","62","","N-phenyl-[2.2]paracyclophane-4,15-disulfonimide","","- C22 H19 N O4 S2 -","- C22 H19 N O4 S2 -","- C88 H76 N4 O16 S8 -","4","0.5","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.049","0.049","","0.054","","0.054","","","0.859","","","0.859","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103742","13.48","0.002","14.172","0.002","8.433","0.001","90","","92.07","0.02","90","","1610","0.4","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","OON (methoxy cyanurate)","4,6-Dimethoxy-3-methyl-dihydro-triazine-2-one","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C48 H72 N24 O24 -","8","2","AV0042","Kaftory, Menahem; Botoshansky, Mark; Kapon, Moshe; Shteiman, Vitaly","Irreversible single-crystal to polycrystal and reversible single-crystal to single-crystal phase transformations in cyanurates","Acta Crystallographica Section B","2001","57","6","791","799","10.1107/S0108768101014987","","","0.7107","MoKα","","0.0995","0.0559","","","","0.1803","","","","","","1.041","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103743","8.465","0.001","6.749","0.001","14.284","0.002","90","","90","","90","","816.05","0.19","320","2","320","2","","","","","","","","4","P n m a","-P 2ac 2n","62","OON (methoxy cyanurate)","4,6-Dimethoxy-3-methyl-dihydro-triazine-2-one","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C24 H36 N12 O12 -","4","0.5","AV0042","Kaftory, Menahem; Botoshansky, Mark; Kapon, Moshe; Shteiman, Vitaly","Irreversible single-crystal to polycrystal and reversible single-crystal to single-crystal phase transformations in cyanurates","Acta Crystallographica Section B","2001","57","6","791","799","10.1107/S0108768101014987","","","0.7107","MoKα","","0.0939","0.0461","","","","0.147","","","","","","0.976","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103744","8.481","0.001","6.78","0.001","14.284","0.002","90","","90","","90","","821.35","0.19","359","2","359","2","","","","","","","","4","P n m a","-P 2ac 2n","62","OON (methoxy cyanurate)","4,6-Dimethoxy-3-methyl-dihydro-triazine-2-one","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C24 H36 N12 O12 -","4","0.5","AV0042","Kaftory, Menahem; Botoshansky, Mark; Kapon, Moshe; Shteiman, Vitaly","Irreversible single-crystal to polycrystal and reversible single-crystal to single-crystal phase transformations in cyanurates","Acta Crystallographica Section B","2001","57","6","791","799","10.1107/S0108768101014987","","","0.71073","MoKα","","0.0755","0.056","","","","0.1664","","","","","","1.04","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103745","19.008","0.003","5.073","0.002","13.6723","0.0019","90","","101.109","0.013","90","","1293.7","0.6","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","L-Arginine-Glutaricacid-complex","","","- C17 H40 N8 O10 -","- C17 H40 N8 O10 -","- C34 H80 N16 O20 -","2","0.5","DE0013","Saraswathi, N. T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVIII. Crystal structures of the complexes of <small>L</small>-arginine and <small>L</small>-histidine with glutaric acid and a comparative study of amino acid‒glutaric acid complexes","Acta Crystallographica Section B","2001","57","6","842","849","10.1107/S0108768101013684","","","1.5418","CuKα","","0.0746","0.0534","","","","0.1581","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103746","8.335","0.001","8.856","0.001","19.522","0.002","90","","90","","90","","1441","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-histidine complexed with glutaric acid","","","- C44 H76 N12 O28 -","- C11 H19 N3 O7 -","- C44 H76 N12 O28 -","4","1","DE0013","Saraswathi, N. T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVIII. Crystal structures of the complexes of <small>L</small>-arginine and <small>L</small>-histidine with glutaric acid and a comparative study of amino acid‒glutaric acid complexes","Acta Crystallographica Section B","2001","57","6","842","849","10.1107/S0108768101013684","","","1.5418","CuKα","","0.0721","0.0549","","","","0.1444","","","","","","1.159","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103747","5.791","0.001","13.11","0.003","14.36","0.003","110.46","0.02","89.78","0.01","95.62","0.02","1016","0.4","293","2","293","2","","","","","","","","4","P 1","P 1","1","L Histidine complex with glutaric acid","","","- C34 H52 N12 O16 -","- C17 H26 N6 O8 -","- C34 H52 N12 O16 -","2","2","DE0013","Saraswathi, N. T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVIII. Crystal structures of the complexes of <small>L</small>-arginine and <small>L</small>-histidine with glutaric acid and a comparative study of amino acid‒glutaric acid complexes","Acta Crystallographica Section B","2001","57","6","842","849","10.1107/S0108768101013684","","","1.5418","CuKα","","0.0432","0.0419","","","","0.124","","","","","","1.129","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103748","29.31","0.05","9.976","0.01","19.34","0.02","90","","121.07","0.02","90","","4844","11","20","2","20","2","","","","","","","","3","C 1 2 1","C 2y","5","[CA10]","[Cyclodecaamylose].27.18 H2 O","","- C60 H153.42 O77.18 -","- C60 H153.42 O77.18 -","- C120 H306.84 O154.36 -","2","0.5","JZ0013","Imamura, K.; Nimz, O.; Jacob, J.; Myles, D.; Mason, S. A.; Kitamura, S.; Aree, T.; Saenger, W.","Hydrogen-bond network in cyclodecaamylose hydrate at 20K; neutron diffraction study of novel structural motifs band-flip and kink in α-(1→4)-<small>D</small>-glucoside oligosaccharides","Acta Crystallographica Section B","2001","57","6","833","841","10.1107/S0108768101014288","","neutron","1.532","neutron","","0.0681","0.0635","","","","0.1477","","","","","","1.056","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103749","22.493","0.005","5.1624","0.0013","9.73","0.004","90","","95.68","0.03","90","","1124.3","0.6","293","2","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","L-argininium hydrogenselenite","","- C6 H16.305 N4 O5.1525 Se -","- C6 H16.305 N4 O5.1525 Se -","- C24 H65.22 N16 O20.61 Se4 -","4","1","NA0124","de Matos Gomes, E.; Nogueira, E.; Fernandes, I.; Belsley, M.; Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Martín-Gil, J.; Martín-Gil, F.; Mano, J. F.","Synthesis, structure, thermal and non-linear optical properties of <small>L</small>-argininium hydrogen selenite","Acta Crystallographica Section B","2001","57","6","828","832","10.1107/S0108768101009880","","","0.71073","MoKα","","0.0249","0.0223","","","","0.0598","","","","","","1.053","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103750","18.586","0.003","18.586","","22.345","0.004","90","","90","","90","","7718.8","1.9","296","","296","","","","","","","","","6","I 41 c d","I 4bw -2c","110","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bispyrimidinecopper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-pyrimidine-N1:N3] copper(II)","","- C14 H6 Cu F12 N2 O4 -","- C14 H6 Cu F12 N2 O4 -","- C224 H96 Cu16 F192 N32 O64 -","16","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0653","0.045","","","","0.1388","","","","","","1.071","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103751","18.3757","0.0017","18.3757","","22.137","0.003","90","","90","","90","","7474.9","1.2","120","","120","","","","","","","","","6","I 41 c d","I 4bw -2c","110","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bispyrimidinecopper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-pyrimidine-N1:N3] copper(II)","","- C14 H6 Cu F12 N2 O4 -","- C14 H6 Cu F12 N2 O4 -","- C224 H96 Cu16 F192 N32 O64 -","16","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0342","0.0296","","","","0.0827","","","","","","1.055","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103752","19.253","0.008","19.253","","22.38","0.009","90","","90","","90","","8296","5","294","","294","","","","","","","","","6","I 41/a :2","-I 4ad","88","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(4-methylpyrimidine) copper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-4-methylpyrimidine- N1:N3]copper(II)","","- C15 H8 Cu F12 N2 O4 -","- C15 H8 Cu F12 N2 O4 -","- C240 H128 Cu16 F192 N32 O64 -","16","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.12","0.0527","","","","0.1796","","","","","","1.028","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103753","18.808","0.002","18.808","","22.182","0.004","90","","90","","90","","7846.7","1.6","100","","100","","","","","","","","","6","I 41/a :2","-I 4ad","88","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(4-methylpyrimidine) copper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-4-methylpyrimidine- N1:N3]copper(II)","","- C15 H8 Cu F12 N2 O4 -","- C15 H8 Cu F12 N2 O4 -","- C240 H128 Cu16 F192 N32 O64 -","16","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0345","0.0273","","","","0.0838","","","","","","1.082","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103754","12.3","0.002","12.1233","0.0018","15.1545","0.0019","90","","102.464","0.012","90","","2206.5","0.6","296","","296","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(quinazoline)copper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-quinazoline-N1:N3] copper(II)","","- C18 H8 Cu F12 N2 O4 -","- C18 H8 Cu F12 N2 O4 -","- C72 H32 Cu4 F48 N8 O16 -","4","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.1012","0.0447","","","","0.1622","","","","","","1.023","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103755","12.023","0.005","11.92","0.004","15.065","0.004","90","","102.42","0.02","90","","2108.5","1.3","120","","120","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(quinazoline)copper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-quinazoline-N1:N3] copper(II)","","- C18 H8 Cu F12 N2 O4 -","- C18 H8 Cu F12 N2 O4 -","- C72 H32 Cu4 F48 N8 O16 -","4","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0779","0.0454","","","","0.1346","","","","","","1.023","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103756","11.728","0.004","13.621","0.005","10.919","0.002","94.46","0.03","113.78","0.02","65.02","0.02","1437.8","0.9","294","","294","","","","","","","","","6","P -1","-P 1","2","tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]","tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]","","- C40 H18 Cu3 F36 N4 O12 -","- C40 H18 Cu3 F36 N4 O12 -","- C40 H18 Cu3 F36 N4 O12 -","1","0.5","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.1201","0.0561","","","","0.1967","","","","","","1.028","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103757","11.552","0.003","13.397","0.004","10.505","0.003","95.48","0.02","112.982","0.019","64.503","0.018","1345.8","0.7","100","","100","","","","","","","","","6","P -1","-P 1","2","tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]","tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]","","- C40 H18 Cu3 F36 N4 O12 -","- C40 H18 Cu3 F36 N4 O12 -","- C40 H18 Cu3 F36 N4 O12 -","1","0.5","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0491","0.0345","","","","0.0932","","","","","","1.026","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103758","11.0818","0.0004","16.6025","0.0005","7.1255","0.0002","90","","90","","90","","1310.99","0.07","480","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","2.5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.53","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103759","7.08251","0.00017","10.8701","0.0003","16.4349","0.0004","90","","91.3334","0.0015","90","","1264.94","0.06","10","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.38","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103760","7.0826","0.00018","10.873","0.0003","16.4338","0.0004","90","","91.3091","0.0015","90","","1265.22","0.06","50","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.29","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103761","7.0832","0.0002","10.8967","0.0003","16.4306","0.0005","90","","91.0598","0.0019","90","","1267.95","0.06","100","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.52","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103762","10.9577","0.0003","16.4138","0.0005","7.07374","0.00018","90","","90","","90","","1272.27","0.06","150","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","2.5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.8","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103763","10.9789","0.0003","16.4317","0.0004","7.0784","0.00018","90","","90","","90","","1276.96","0.06","200","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","2.5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.76","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103764","11.1191","0.0005","16.6694","0.0009","7.142","0.0004","90","","90","","90","","1323.76","0.12","552","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","2.5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.31","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103765","9.34892","0.00014","7.86485","0.00012","6.75254","0.0001","90","","95.6551","0.0008","90","","494.083","0.013","10","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.45","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103766","9.4098","0.0003","7.9101","0.0003","6.7759","0.0002","90","","95.7651","0.0018","90","","501.8","0.03","295","2","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.93","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103767","9.35056","0.00015","7.86586","0.00012","6.75282","0.0001","90","","95.6551","0.0008","90","","494.254","0.013","50","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.36","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103768","9.35611","0.00015","7.86963","0.00012","6.75469","0.0001","90","","95.6564","0.0009","90","","494.92","0.013","100","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.34","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103769","9.36521","0.00016","7.87628","0.00013","6.75813","0.0001","90","","95.667","0.0009","90","","496.064","0.014","150","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.34","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103770","9.37718","0.00016","7.88503","0.00013","6.76289","0.0001","90","","95.6888","0.0009","90","","497.581","0.014","200","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103771","9.39124","0.00017","7.89581","0.00014","6.76818","0.00011","90","","95.7195","0.001","90","","499.372","0.015","250","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.32","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103772","9.40841","0.00016","7.90854","0.00013","6.77476","0.0001","90","","95.757","0.0009","90","","501.546","0.014","300","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.57","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103773","9.4576","0.0003","7.939","0.0002","6.7893","0.00019","90","","95.869","0.0015","90","","507.09","0.03","420","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.57","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103774","9.4881","0.0002","7.95273","0.00019","6.79846","0.00017","90","","95.9117","0.0013","90","","510.26","0.02","480","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103775","21.955","0.01","3.686","0.002","11.85","0.006","90","","110.656","0.01","90","","897.3","0.8","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Li O13 V6 -","- Li O13 V6 -","- Li4 O52 V24 -","4","0.5","OS0075","Björk, Helen; Lidin, Sven; Gustafsson, Torbjörn; Thomas, John O.","Superlattice formation in the lithiated vanadium oxide phases Li~0.67~V~6~O~13~ and LiV~6~O~13~","Acta Crystallographica Section B","2001","57","6","759","765","10.1107/S0108768101014264","","","0.71073","MolybdenumKα","","0.0269","0.0269","","0.0573","","0.0573","","","2.34","","","2.34","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103776","21.848","0.002","3.6904","0.0003","17.245","0.002","90","","105.01","0.01","90","","1343","0.2","293","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Li0.67 O13 V6 -","- Li0.666667 O13 V6 -","- Li4 O78 V36 -","6","0.75","OS0075","Björk, Helen; Lidin, Sven; Gustafsson, Torbjörn; Thomas, John O.","Superlattice formation in the lithiated vanadium oxide phases Li~0.67~V~6~O~13~ and LiV~6~O~13~","Acta Crystallographica Section B","2001","57","6","759","765","10.1107/S0108768101014264","","","0.71073","MoKα","","0.0373","0.0356","","","","0.0838","","","","","","3.78","","","","has coordinates","190381","2020-10-21","18:00:00",""
"2103777","4.8177","0.0007","9.41","0.0012","26.719","0.003","90","","90","","90","","1211.3","0.3","110","1","110","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","benzoylmethyl phenyl sulfone","","- C14 H12 O3 S -","- C14 H12 O3 S -","- C56 H48 O12 S4 -","4","1","OS0077","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone","Acta Crystallographica Section B","2001","57","6","806","814","10.1107/S0108768101016238","","","0.71073","MoKα","","0.041","0.0319","","","","0.0962","","","","","","1.226","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103778","9.2145","0.0009","5.3594","0.0006","25.665","0.003","90","","98.448","0.009","90","","1253.7","0.2","290","2","290","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","benzoylmethyl phenyl sulfone","","- C14 H12 O3 S -","- C14 H12 O3 S -","- C56 H48 O12 S4 -","4","1","OS0077","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone","Acta Crystallographica Section B","2001","57","6","806","814","10.1107/S0108768101016238","","","0.71073","MoKα","","0.0576","0.0408","","","","0.1199","","","","","","1.085","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103779","13.469","0.001","7.458","0.0001","26.656","0.002","90","","90","","90","","2677.6","0.3","290","2","290","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","benzoylmethyl 4-chlorophenyl sulfone","","- C14 H11 Cl O3 S -","- C14 H11 Cl O3 S -","- C112 H88 Cl8 O24 S8 -","8","1","OS0077","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone","Acta Crystallographica Section B","2001","57","6","806","814","10.1107/S0108768101016238","","","1.54178","CuKα","","0.0751","0.0636","","","","0.1976","","","","","","1.051","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103780","9.1282","0.0008","17.2532","0.0019","10.867","0.0011","90","","105.794","0.007","90","","1646.8","0.3","290","2","290","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","benzoylphenylmethyl phenyl sulfone","","- C20 H16 O3 S -","- C20 H16 O3 S -","- C80 H64 O12 S4 -","4","1","OS0077","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone","Acta Crystallographica Section B","2001","57","6","806","814","10.1107/S0108768101016238","","","0.71073","MoKα","","0.0466","0.0363","","","","0.1013","","","","","","0.989","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103781","7.625","0.002","19.808","0.002","11.986","0.002","90","","90","","90","","1810.3","0.6","293","2","293","2","","","","","","","","5","C 2 2 21","C 2c 2","20","","bis(Nitrato)-((4S,5S)-2,2-dimethyl-4,5-bis(2-pyridyl)-1,3-dioxolane)-cobalt(ii)","","- C15 H16 Co N4 O8 -","- C15 H16 Co N4 O8 -","- C60 H64 Co4 N16 O32 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0195","0.0181","","","0.0764","0.1093","","","","","","0.575","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103782","9.002","0.003","11.4","0.005","14.846","0.007","90","","90","","90","","1523.5","1.1","293","2","293","2","","","","","","","","6","C 2 2 21","C 2c 2","20","","bis(Chloroacetato)-(N,N,N',N'-tetramethylethylenediamine) copper(ii)","","- C10 H20 Cl2 Cu N2 O4 -","- C10 H20 Cl2 Cu N2 O4 -","- C40 H80 Cl8 Cu4 N8 O16 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0061","0.0061","","","0.0397","0.0422","","","","","","0.252","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103783","10.621","0.002","11.624","0.002","17.723","0.002","90","","90","","90","","2188.1","0.6","293","2","293","2","","","","","","","","5","C 2 2 21","C 2c 2","20","","(syn-rac)-trans-Dichloro-(5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclo- tetradeca-4,11-diene)-cobalt(iii) perchlorate","","- C16 Cl3 Co N4 O4 -","- C16 Cl3 Co N4 O4 -","- C64 Cl12 Co4 N16 O16 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0022","0.0022","","","0.0137","0.0154","","","","","","0.093","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103784","17.462","0.002","17.337","0.002","28.417","0.002","90","","90","","90","","8602.9","1.5","293","2","293","2","","","","","","","","5","C 2 2 21","C 2c 2","20","","Diaqua-(ethylenediamine-N,N')-bis(guanosine 5'-monophosphate-N$7!)-nickel ethylenediamine hydrate","","- C24 N14 Ni O24.5 P2 -","- C24 N14 Ni O24.5 P2 -","- C192 N112 Ni8 O196 P16 -","8","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.0058","0.0056","","","0.0379","0.0388","","","","","","0.3","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103785","9.453","0.002","17.812","0.002","13.475","0.002","90","","90","","90","","2268.9","0.6","293","2","293","2","","","","","","","","5","C 2 2 21","C 2c 2","20","","catena-(mu!2$-Aqua)bis(diaqua-(mu!3$-beta-N-oxalyl-L-alpha,beta-diaminopropionic acid)-sodium) trihydrate","","- C5 H15 N2 Na O9 -","- C5 H10 N2 Na O9 -","- C40 H80 N16 Na8 O72 -","8","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0098","0.0093","","","0.0365","0.0565","","","","","","0.246","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103786","8.068","0.002","13.904","0.004","11.285","0.002","90","","90","","90","","1265.9","0.5","293","2","293","2","","","","","","","","7","C m c 21","C 2c -2","36","","Dicarbonyl-(eta$5!-cyclopentadienyl)-(sulfur dioxide)-iron(iii) hexafluoroarsenate","","- C7 H5 As F6 Fe O4 S -","- C7 H5 As F6 Fe O4 S -","- C28 H20 As4 F24 Fe4 O16 S4 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0048","0.0046","","","0.0225","0.0239","","","","","","0.146","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103787","21.719","0.002","16.545","0.002","15.97","0.002","90","","90","","90","","5738.7","1.1","293","2","293","2","","","","","","","","6","C m c 21","C 2c -2","36","","bis(mu!2$-bis(Diphenylphosphino)methane)-(mu!2$-nitrato)-dipyridyl-di-copper(i) nitrate methanol solvate","","- C61 H58 Cu2 N4 O7 P4 -","- C60 H54 Cu2 N6 O6 P4 -","- C240 H216 Cu8 N24 O24 P16 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0115","0.0112","","","0.045","0.0463","","","","","","0.341","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103788","12.148","0.002","8.251","0.002","21.69","0.002","90","","90","","90","","2174.1","0.7","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","1,1'-Dihydroxy-2,2'-(1,4,7,10-tetraoxadeca-1,10-diyl)-6,6'-(2,5-diazahexa-1,5- -diene-1,6-diyl)dibenzene","","- C22 N2 O6 -","- C22 N2 O6 -","- C88 N8 O24 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0195","0.0193","","","0.0699","0.0767","","","","","","0.631","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103789","12.148","0.002","8.251","0.002","21.69","0.002","90","","90","","90","","2174.1","0.7","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1$2!,8$2!-Dihydroxy-1,8(1,3)-dibenzena-1,6-diaza-9,12,15,18-tetraoxacyclooctade caphane-2,6-diene)","","- C22 H26 N2 O6 -","- C22 H24 N2 O6 -","- C88 H96 N8 O24 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0189","0.0185","","","0.0724","0.0805","","","","","","0.509","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103790","6.6179","0.0007","12.924","0.002","35.545","0.005","90","","90","","90","","3040.2","0.7","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","(S!C$)-trans-bis(mu!2$-Chloro)-bis(N,N-dimethyl-1-(2-naphthyl)ethylamine-C,N)- -dipalladium(ii) monohydrate","","- C28 H34 Cl2 N2 O Pd2 -","- C28 H32 Cl2 N2 O Pd2 -","- C112 H128 Cl8 N8 O4 Pd8 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0073","0.0073","","","0.0415","0.0419","","","","","","0.357","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103791","13.75","0.005","13.75","0.005","7.319","0.004","90","","90","","90","","1383.7","1","293","2","293","2","","","","","","","","3","P 43","P 4cw","78","Aplysinol","","","- C15 Br O2 -","- C15 Br O2 -","- C60 Br4 O8 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0093","0.0085","","","0.0466","0.05","","","","","","0.308","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103792","9.717","0.008","9.717","0.008","18.217","0.009","90","","90","","90","","1720","2","293","2","293","2","","","","","","","","5","P 43","P 4cw","78","","(2-Hydroxyethanolato)-oxo-(N-(1-oxy-2-methylprop-2-yl)-2-oxy-1-naphthaldimato)- -vanadium(v)","","- C17 H20 N O5 V -","- C17 H20 N O5 V -","- C68 H80 N4 O20 V4 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0077","0.0076","","","0.0298","0.0306","","","","","","0.178","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103793","17.731","0.015","14.681","0.015","17.08","0.02","90","","104.8","0.08","90","","4299","8","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(Tetra-n-butylammonium) tetrabromo-uranyl","","- C32 Br4 N2 O2 U -","- C32 H72 Br4 N2 O2 U -","- C128 H288 Br16 N8 O8 U4 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0106","0.0102","","","0.0647","0.0856","","","","","","0.568","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2103794","16.429","0.002","8.514","0.001","16.418","0.002","90","","118.45","0.02","90","","2019.2","0.6","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tetrachloro-bis(N,N,N,N'-tetramethylurea)-uranium(iv)","","- C10 Cl4 N4 O2 U -","- C10 H24 Cl4 N4 O2 U -","- C40 H96 Cl16 N16 O8 U4 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0044","0.0038","","","0.0212","0.046","","","","","","0.485","","","","has coordinates","189213","2020-10-21","18:00:00",""
"2103795","16.764","0.005","8.71","0.004","16.655","0.003","90","","117.52","0.02","90","","2156.7","1.3","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tetrabromo-bis(N,N,N',N'-tetramethylurea)-uranium(iv)","","- C10 Br4 N4 O2 U -","- C10 H24 Br4 N4 O2 U -","- C40 H96 Br16 N16 O8 U4 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0046","0.0044","","","0.0211","0.0326","","","","","","0.388","","","","has coordinates","189213","2020-10-21","18:00:00",""
"2103796","20.244","0.004","10.714","0.002","27.238","0.005","90","","102.76","0.03","90","","5762","2","293","2","293","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","(2,6-bis((Di-t-butylphosphino)methyl)phenoxy)-trifluoroacetato-palladium(ii)","","- C26 H43 F3 O3 P2 Pd -","- C26 H43 F3 O3 P2 Pd -","- C208 H344 F24 O24 P16 Pd8 -","8","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0145","0.0138","","","0.0509","0.0645","","","","","","0.639","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103797","33.99","0.004","9.5179","0.0013","29.467","0.004","90","","114.65","0.03","90","","8664","3","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","trans-2-(alpha-Cumyl)cyclohexyl 2-(1,2-bis(benzyloxy)ethyl)-5-(tri-isopropylsily l)-2,3-dihydro-4H-4-pyridone-1-carboxylate","","- C47 H63 N O6 Si -","- C47 H63 N O6 Si -","- C376 H504 N8 O48 Si8 -","8","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0341","0.0324","","","0.1198","0.2081","","","","","","1.13","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103798","11.361","0.006","8.303","0.005","8.987","0.005","90","","95.25","0.05","90","","844.2","0.8","293","2","293","2","","","","","","","","4","I 1 2/m 1","-I 2y","12","","bis(mu!2$-Ethane-1,2-dithiolato-S,S,S',S')-bis(ethene-1,2-dithiolato)- -technetium(iv)","","- C8 H12 S8 Tc2 -","- C8 H12 S8 Tc2 -","- C16 H24 S16 Tc4 -","2","0.25","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0116","0.0102","","","0.0336","0.0647","","","","","","0.423","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103799","15.197","0.006","9.042","0.003","18.559","0.009","90","","108.02","0.04","90","","2425.1","1.8","293","2","293","2","","","","","","","","6","I 1 a 1","I -2ya","9","","(eta$3!-Allyl)-(N,N'-dimethyl-2-(diphenylphosphanyl)aniline-N,P)-palladium(ii) hexafluorophosphate","","- C23 H25 F6 N P2 Pd -","- C23 H25 F6 N P2 Pd -","- C92 H100 F24 N4 P8 Pd4 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.009","0.0086","","","0.0275","0.0319","","","","","","0.156","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103800","10.983","0.005","16.96","0.006","9.058","0.004","90","","98.03","0.07","90","","1670.7","1.2","293","2","293","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","Tetra-aqua-(14-methyl-2,5,8-trioxa-11,14,17-triaza-1$2!,9$2!-dihydroxy- -1,9(1,3)-dibenzenacyclo-octadecaphane-10,17-diene)-cerium(iii) trichloride monohydrate","","- C46 H78 Ce2 Cl6 N6 O20 -","- C46 Ce2 Cl6 N6 O20 -","- C46 Ce2 Cl6 N6 O20 -","1","0.25","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.0653","0.065","","","0.1625","0.1628","","","","","","1.173","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103801","10.87","0.005","16.785","0.006","9.046","0.004","90","","97.91","0.08","90","","1634.8","1.2","293","2","293","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","Tetra-aqua-(14-methyl-2,5,8-trioxa-11,14,17-triaza-1$2!,9$2!-dihydroxy- -1,9(1,3)-dibenzenacyclo-octadecaphane-10,17-diene)-dysprosium(iii) trichloride monohydrate","","- C46 H78 Cl6 Dy2 N6 O20 -","- C46 Cl6 Dy2 N6 O20 -","- C46 Cl6 Dy2 N6 O20 -","1","0.25","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.0458","0.0455","","","0.1286","0.1288","","","","","","1.2","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103802","10.679","0.005","18.263","0.007","10.973","0.005","90","","117.68","0.05","90","","1895.2","1.7","293","2","293","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","Chloro-tris(2,2,6,6-tetramethyl-3,5-heptanedionato)-zirconium(iv)","","- C33 H57 Cl O6 Zr -","- C33 H3 Cl O6 Zr -","- C66 H6 Cl2 O12 Zr2 -","2","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.2218","0.2207","","","0.3946","0.3953","","","","","","0.743","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103803","15.42","0.03","11.66","0.02","7.21","0.01","90","","97.31","0.04","90","","1286","4","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","Pyridinium hexachloro-antimony(v)","","- C5 H6 Cl6 N Sb -","- C5 Cl6 N Sb -","- C20 Cl24 N4 Sb4 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.0614","0.0613","","","0.1668","0.1668","","","","","","1.345","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103804","20.3011","0.0017","6.7692","0.0005","8.0158","0.0006","90","","90","","90","","1101.55","0.15","150","1","150","1","","","","","","","","5","P c a 21","P 2c -2ac","29","","1,4-Diazabicyclo[2.2.2]octane‒phosphonoacetic acid (1/1)","","- C8 H17 N2 O5 P -","- C8 H17 N2 O5 P -","- C32 H68 N8 O20 P4 -","4","1","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0834","0.055","","","0.1239","0.1409","","","","","","1.024","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103805","4.6225","0.0002","17.2421","0.0006","15.6529","0.0007","90","","95.719","0.0015","90","","1241.35","0.09","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4,4'-Bipyridyl‒phosphonoacetic acid (1/1)","","- C12 H13 N2 O5 P -","- C12 H13 N2 O5 P -","- C48 H52 N8 O20 P4 -","4","1","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0576","0.0393","","","0.0929","0.1018","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103806","11.7486","0.0003","13.3913","0.0004","13.8206","0.0005","96.926","0.0017","109.414","0.0016","105.483","0.0015","1923.2","0.11","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","1,3-trimethylenedipiperidine‒phosphonoacetic acid (1/1) methanol/water solvate","","- C30.7 H68 N4 O12.3 P2 -","- C30.703 H62 N4 O12.279 P2 -","- C61.406 H124 N8 O24.558 P4 -","2","1","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.135","0.0796","","","0.1965","0.2279","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103807","8.7219","0.0002","9.8947","0.0001","9.9343","0.0002","62.511","0.0009","85.68","0.0008","67.191","0.0009","695.42","0.02","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","meso-5,5,7,12,12,14-Hexa-C-methyl-1,4,8,11- tetraazacyclotetradecane‒phosphonoacetic acid (1/2)","","- C20 H46 N4 O10 P2 -","- C20 H46 N4 O10 P2 -","- C20 H46 N4 O10 P2 -","1","0.5","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0426","0.036","","","0.0939","0.0979","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103808","7.0706","0.0002","10.65","0.0003","10.702","0.0004","115.869","0.0013","98.812","0.0015","104.004","0.0013","671.96","0.04","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","2,2'-Dipyridylamine‒phosphonoacetic acid (1/1)","","- C12 H14 N3 O5 P -","- C12 H13.916 N3 O5 P -","- C24 H27.832 N6 O10 P2 -","2","1","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0549","0.0407","","","0.1021","0.11","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103809","8.8501","0.0003","15.1862","0.0006","7.3741","0.0003","90","","90.761","0.002","90","","990.99","0.07","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,2-Bis(4'-pyridyl)ethane‒phosphonoacetic acid (1/2)","","- C16 H22 N2 O10 P2 -","- C16 H22 N2 O10 P2 -","- C32 H44 N4 O20 P4 -","2","0.5","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0478","0.0382","","","0.0969","0.1025","","","","","","1.064","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103810","27.19","0.02","27.19","0.02","11.02","0.01","90","","90","","120","","7056","10","293","2","293","","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-formic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-formic acid","","- C55 H62 O8 -","- C55 H61.998 O7.998 -","- C330 H371.988 O47.988 -","6","0.333333","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.068","0.052","","","0.052","0.082","","","","","","1.15","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103811","27.19","0.02","27.19","0.02","11.06","0.01","90","","90","","120","","7081","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-formic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-acetic acid","","- C56 H64 O8 -","- C57 H62.997 O7.998 -","- C342 H377.982 O47.988 -","6","0.333333","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.074","0.064","","","0.068","0.082","","","","","","1.45","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103812","27.24","0.02","27.24","0.02","10.96","0.01","90","","90","","120","","7043","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-propionic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-propionic acid","","- C111 H126 O14 -","- C111.006 H120 O14.004 -","- C333.018 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.084","0.061","","","0.058","0.092","","","","","","1.23","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103813","27.26","0.02","27.26","0.02","11","0.01","90","","90","","120","","7079","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-butyric acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-butyric acid","","- C112 H128 O14 -","- C112.008 H120 O14.004 -","- C336.024 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.072","0.053","","","0.052","0.052","","","","","","1.08","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103814","27.21","0.02","27.21","0.02","10.93","0.01","90","","90","","120","","7008","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-valeric acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-valeric acid","","- C113 H130 O14 -","- C113.01 H120 O14.004 -","- C339.03 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.078","0.07","","","0.051","0.053","","","","","","1.55","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103815","27.13","0.02","27.13","0.02","10.97","0.01","90","","90","","120","","6993","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-isobutyric acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-isobutyric acid","","- C112 H128 O14 -","- C112.008 H120 O14.004 -","- C336.024 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.078","0.066","","","0.061","0.057","","","","","","1.23","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103816","27.28","0.02","27.28","0.02","10.98","0.01","90","","90","","120","","7077","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-hexanoic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-hexanoic acid","","- C114 H132 O14 -","- C114.012 H120 O14.004 -","- C342.036 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.084","0.076","","","0.051","0.055","","","","","","1.14","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103817","27.3","0.02","27.3","0.02","11.07","0.01","90","","90","","120","","7145","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-butyric acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-heptanoic acid","","- C115 H134 O14 -","- C115.014 H120 O14.004 -","- C345.042 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.071","0.058","","","0.058","0.058","","","","","","1.28","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103818","27.3","0.02","27.3","0.02","11.2","0.01","90","","90","","120","","7229","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-octanoicacid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-octanoic acid","","- C116 H136 O14 -","- C116.016 H120 O14.004 -","- C348.048 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.139","0.094","","","0.085","0.085","","","","","","1.28","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103819","27.19","0.02","27.19","0.02","11.097","0.01","90","","90","","120","","7105","10","293","2","293","2","","","","","","","","4","R -3 :H","-R 3","148","Dianins compound-trifluoroacetic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-trifluoroacetic acid","","- C56 H61 F3 O8 -","- C55.998 H60 F2.997 O7.998 -","- C335.988 H360 F17.982 O47.988 -","6","0.333333","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.133","0.091","","","0.083","0.083","","","","","","1.81","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103820","21.499","0.004","5.0032","0.0014","33.542","0.005","90","","91.518","0.013","90","","3606.6","1.3","298","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.1417","","","","0.2768","","","","","","2.032","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103821","21.15","0.004","4.9724","0.001","33.62","0.005","90","","91.298","0.014","90","","3534.8","1.1","297","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0573","","","","0.1578","","","","","","1.077","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103822","20.835","0.003","4.9657","0.001","33.352","0.003","90","","92.166","0.009","90","","3448.1","0.9","297","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C38 H40 Cl2 N2 O6 -","- C38 H40 Cl2 N2 O6 -","- C152 H160 Cl8 N8 O24 -","4","0.5","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0427","","","","0.1252","","","","","","0.99","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103823","21.233","0.005","4.9827","0.0014","33.664","0.005","90","","91.313","0.014","90","","3560.6","1.4","297","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0535","","","","0.1599","","","","","","1.037","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103824","21.21","0.004","4.9818","0.0012","33.657","0.004","90","","91.313","0.012","90","","3555.4","1.2","298","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0531","","","","0.1901","","","","","","0.935","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103825","21.195","0.003","4.9784","0.0011","33.646","0.004","90","","91.292","0.01","90","","3549.3","1","298","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0528","","","","0.1945","","","","","","0.927","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103826","21.18","0.004","4.977","0.0012","33.642","0.004","90","","91.29","0.011","90","","3545.4","1.2","298","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0516","","","","0.201","","","","","","0.928","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103827","9.4157","0.0019","26.124","0.005","7.2034","0.0014","90","","90","","90","","1771.9","0.6","286","1","286","1","","","","","","","","4","B m m b","-B 2b 2","63","urotropin azelate","","","- C15 H28 N4 O4 -","- C15 H28 N4 O4 -","- C60 H112 N16 O16 -","4","0.25","LC0055","Bonin, Michel; Welberry, T. Richard; Hostettler, Marc; Gardon, Manuel; Birkedal, Henrik; Chapuis, Gervais; Möckli, Pedro; Ogle, Craig A.; Schenk, Kurt J.","Urotropin azelate: a rather unwilling co-crystal","Acta Crystallographica Section B","2003","59","1","72","86","10.1107/S0108768102022164","","","0.71073","MoKα","","0.0674","0.0407","","","0.1076","0.1263","","","","","","0.912","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103828","15.387","0.005","22.673","0.008","24.381","0.004","90","","90","","90","","8506","4","100","2","100","2","","","","","","","","8","P 21 21 21","P 2ac 2ab","19","","","","- C62 H104 Cl2 Co Li2 N14 O24 P -","- C62 H100 Cl2 Co Li2 N14 O24 P -","- C248 H400 Cl8 Co4 Li8 N56 O96 P4 -","4","1","NA0139","Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni","Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins","Acta Crystallographica Section B","2003","59","1","51","59","10.1107/S0108768102019353","","","0.8","synchrotron","","0.1211","0.1043","","","0.2873","0.306","","","","","","1.21","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103829","15.912","0.005","22.18","0.008","24.725","0.004","90","","90","","90","","8726","4","100","2","100","2","","","","","","","","8","P 21 21 21","P 2ac 2ab","19","","","","- C62 H101.4 Cl Co N14 Na O22.7 P -","- C62 H99.4 Cl Co N14 Na O22.7 P -","- C248 H397.6 Cl4 Co4 N56 Na4 O90.8 P4 -","4","1","NA0139","Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni","Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins","Acta Crystallographica Section B","2003","59","1","51","59","10.1107/S0108768102019353","","","0.8","synchrotron","","0.1297","0.1207","","","0.3217","0.3363","","","","","","1.527","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103830","15.683","0.015","22.61","0.02","25.1","0.03","90","","90","","90","","8900","16","100","2","100","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C68.1 H116.2 Co N14 O24.7 P S -","- C68.1 H108 Co N14 O24.7 P S -","- C272.4 H432 Co4 N56 O98.8 P4 S4 -","4","1","NA0139","Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni","Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins","Acta Crystallographica Section B","2003","59","1","51","59","10.1107/S0108768102019353","","","0.71","synchrotron","","0.0762","0.0714","","","0.1976","0.2035","","","","","","1.037","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103831","15.66","0.015","22.7","0.03","24.96","0.03","90","","90","","90","","8873","18","100","2","100","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C66 H116 Co N14 O26 P Se -","- C66 H110 Co N14 O26 P Se -","- C264 H440 Co4 N56 O104 P4 Se4 -","4","1","NA0139","Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni","Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins","Acta Crystallographica Section B","2003","59","1","51","59","10.1107/S0108768102019353","","","0.71","synchrotron","","0.0967","0.0876","","","0.2467","0.2563","","","","","","1.037","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103832","5.7958","0.0003","9.4489","0.0006","9.6031","0.0007","86.787","0.003","73.01","0.003","76.986","0.003","490.01","0.05","150","1","150","1","","","","","","","","4","P -1","-P 1","2","","1,2-Bis(4-pyridyl)ethane‒maleic acid (1/2)","","- C20 H20 N2 O8 -","- C20 H20 N2 O8 -","- C20 H20 N2 O8 -","1","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0646","0.0428","","","0.1074","0.1209","","","","","","1.026","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103833","24.037","0.0016","6.7434","0.0006","11.4388","0.001","90","","115.996","0.004","90","","1666.5","0.2","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-Bipyridyl‒maleic acid (1/2)","","- C18 H16 N2 O8 -","- C18 H16 N2 O8 -","- C72 H64 N8 O32 -","4","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0667","0.0437","","","0.106","0.1189","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103834","8.0021","0.0004","8.7178","0.0004","10.8497","0.0004","106.257","0.003","109.127","0.003","98.662","0.002","661.55","0.06","150","1","150","1","","","","","","","","4","P -1","-P 1","2","","2,2'-Dipyridylamine‒fumaric acid (1/1)","","- C14 H13 N3 O4 -","- C14 H13 N3 O4 -","- C28 H26 N6 O8 -","2","1","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.08","0.0455","","","0.1125","0.1298","","","","","","1.049","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103835","20.1118","0.0009","6.4737","0.0004","12.5409","0.0007","90","","115.07","0.002","90","","1478.97","0.14","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,4-Diazabicyclo[2.2.2]octane‒fumaric acid (1/2)","","- C14 H20 N2 O8 -","- C14 H20 N2 O8 -","- C56 H80 N8 O32 -","4","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0833","0.0553","","","0.136","0.1556","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103836","3.804","0.0002","8.8743","0.0005","9.8764","0.0006","109.757","0.002","97.246","0.003","96.813","0.003","306.6","0.03","150","1","150","1","","","","","","","","4","P -1","-P 1","2","","4,4'-Bipyridyl‒fumaric acid (1/1)","","- C14 H12 N2 O4 -","- C14 H12 N2 O4 -","- C14 H12 N2 O4 -","1","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0572","0.0434","","","0.1139","0.125","","","","","","1.049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103837","9.6845","0.0002","8.8805","0.0002","12.5886","0.0002","90","","100.07","0.0015","90","","1065.98","0.04","150","1","150","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-Diazabicyclo[2.2.2]octane‒fumaric acid (1/1)","","- C10 H16 N2 O4 -","- C10 H16 N2 O4 -","- C40 H64 N8 O16 -","4","1","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.055","0.044","","","0.1148","0.1235","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103838","21.0296","0.0014","4.7456","0.0003","16.6875","0.0011","90","","118.394","0.003","90","","1465.03","0.17","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,2-Bis(4-pyridyl)ethane‒fumaric acid (1/1)","","- C16 H16 N2 O4 -","- C16 H16 N2 O4 -","- C64 H64 N8 O16 -","4","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0611","0.0444","","","0.114","0.123","","","","","","1.057","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103839","22.4349","0.0015","4.6045","0.0003","17.1156","0.0012","90","","116.465","0.003","90","","1582.79","0.19","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-trimethylenedipyridine‒fumaric acid (1/1)","","- C17 H18 N2 O4 -","- C17 H18 N2 O4 -","- C68 H72 N8 O16 -","4","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0961","0.0686","","","0.1698","0.1926","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103840","11.566","0.002","5.4392","0.0011","14.334","0.003","90","","99.03","0.03","90","","890.6","0.3","150","1","150","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,2'-Dipyridylamine‒maleic acid (1/2)","","- C18 H17 N3 O8 -","- C18 H17 N3 O8 -","- C36 H34 N6 O16 -","2","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0978","0.0686","","","0.1508","0.1622","","","","","","1.207","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103841","6.2877","0.0002","15.9241","0.0006","11.3315","0.0005","90","","93.8556","0.0013","90","","1132.01","0.07","150","1","150","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Hexamethylenetetramine‒fumaric acid‒succinic acid (1/0.726/0.224)","","- C10 H16.548 N4 O4 -","- C10 H16.548 N4 O4 -","- C40 H66.192 N16 O16 -","4","1","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0916","0.0566","","","0.1427","0.1637","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103842","23.9702","0.0006","3.7416","0.0001","14.8372","0.0004","90","","90","","90","","1330.7","0.06","150","1","150","1","","","","","","","","4","P c a 21","P 2c -2ac","29","","2,2'-Bipyridyl‒fumaric acid (1/1)","","- C14 H12 N2 O4 -","- C14 H12 N2 O4 -","- C56 H48 N8 O16 -","4","1","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0395","0.0322","","","0.0774","0.0823","","","","","","1.033","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103843","7.7206","0.0003","11.6677","0.0005","12.583","0.0005","90","","105.653","0.002","90","","1091.46","0.08","150","1","150","1","","","","","","","","3","P 1 21 1","P 2yb","4","","(1R,3S)-Camphoric acid","","- C10 H16 O4 -","- C10 H16 O4 -","- C40 H64 O16 -","4","2","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0555","0.04","","","0.097","0.1053","","","","","","1.046","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103844","6.7302","0.001","6.7302","0.001","34.345","0.007","90","","90","","120","","1347.3","0.4","150","1","150","1","","","","","","","","4","P 31 2 1","P 31 2""","152","","(1R,3S)-Camphoric acid‒4,4'-bipyridyl (1/1)","","- C20 H24 N2 O4 -","- C20 H24 N2 O4 -","- C60 H72 N6 O12 -","3","0.5","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0535","0.0382","","","0.0903","0.0972","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2103845","8.5318","0.0002","10.3775","0.0002","23.3884","0.0005","99.819","0.0008","95.478","0.0008","90.787","0.0009","2030.18","0.08","150","1","150","1","","","","","","","","4","P 1","P 1","1","","(1R,3S)-Camphoric acid‒1,2-bis(4-pyridyl)ethane (1/1)","","- C22 H28 N2 O4 -","- C22 H27.9938 N2 O4 -","- C88 H111.975 N8 O16 -","4","4","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0724","0.0494","","","0.1234","0.1377","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103846","7.031","0.0003","11.252","0.0005","21.8177","0.0012","90","","90","","90","","1726.06","0.14","150","1","150","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R,3S)-Camphoric acid‒1,4-diazabicyclo[2.2.2]octane‒water (1/1/1)","","- C16 H30 N2 O5 -","- C16 H30 N2 O5 -","- C64 H120 N8 O20 -","4","1","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0681","0.0503","","","0.1265","0.1386","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103847","19.9172","0.0008","6.7515","0.0003","10.6272","0.0004","90","","90","","90","","1429.05","0.1","150","1","150","1","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(1R,3S)-Camphoric acid‒hexamethylenetetramine (2/1)","","- C26 H44 N4 O8 -","- C26 H44 N4 O8 -","- C52 H88 N8 O16 -","2","0.5","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0408","0.0327","","","0.0757","0.0796","","","","","","1.023","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103848","19.1277","0.0004","7.5743","0.0006","10.692","0.0012","90","","90","","90","","1549","0.2","150","1","150","1","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(1R,3S)-Camphoric acid‒piperazine (1/1)","","- C14 H26 N2 O4 -","- C14 H26 N2 O4 -","- C56 H104 N8 O16 -","4","1","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0786","0.0587","","","0.1409","0.1494","","","","","","1.201","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103849","13.573","0.0004","22.05","0.0008","6.8417","0.0002","90","","90","","90","","2047.62","0.11","150","1","150","1","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(1R,3S)-Camphoric acid‒N,N'-dimethylpiperazine‒water (3/1/2)","","- C36 H66 N2 O14 -","- C36 H66 N2 O14 -","- C72 H132 N4 O28 -","2","0.5","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0584","0.0394","","","0.0898","0.0994","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103850","17.317","0.001","15.598","0.001","16.385","0.001","90","","90","","109.477","0.004","4172.5","0.5","105","","105","","","","","","","","","3","P 1 1 21/n","-P 2n","14","Tert-butyl-tris(trimethylsilyl)silane","","","- C13 H36 Si4 -","- C16.6 Si4 -","- C132.8 Si32 -","8","2","OS0101","Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander","Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals","Acta Crystallographica Section B","2003","59","1","60","71","10.1107/S0108768102021791","","","0.399828","synchrotron","","0.068","0.048","","","0.05","0.065","","","0.58","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103851","17.0089","0.0009","15.3159","0.0008","15.9325","0.0008","90","","90","","110.343","0.003","3891.6","0.4","105","","105","","","","","","","","","3","P 1 1 21/n","-P 2n","14","Di-tert-butyl-bis(trimethylsilyl)silane","","","- C14 H36 Si3 -","- C17.5999 Si3 -","- C140.799 Si24 -","8","2","OS0101","Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander","Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals","Acta Crystallographica Section B","2003","59","1","60","71","10.1107/S0108768102021791","","","0.399828","synchrotron","","0.078","0.043","","","0.056","0.078","","","0.63","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103852","13.2645","0.0002","13.2645","0.0002","13.2645","0.0002","90","","90","","90","","2333.85","0.06","295","","295","","","","","","","","","3","F m -3 m","-F 4 2 3","225","Tert-butyl-tris(trimethylsilyl)silane","","","- C13 H36 Si4 -","- C13 H36 Si4 -","- C52 H144 Si16 -","4","0.0208333","OS0101","Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander","Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals","Acta Crystallographica Section B","2003","59","1","60","71","10.1107/S0108768102021791","","","0.399828","synchrotron","","0.501","0.047","","","0.043","0.158","","","1.12","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103853","25.51","0.003","5.2248","0.0008","7.6494","0.0009","90","","90","","90","","1019.5","0.2","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 2","P 2 2ab","18","","R-(+)-2-phenoxypropionic acid (n-alkanes)","","- C11 H10 O3 -","- C11 H10 O3 -","- C44 H40 O12 -","4","1","OS0103","Sørensen, Henning Osholm; Larsen, Sine","Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid","Acta Crystallographica Section B","2003","59","1","132","140","10.1107/S0108768102022085","","","1.54184","CuKα","","0.0414","0.0402","","","0.1175","0.1189","","","","","","1.131","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103854","8.5312","0.0015","4.8321","0.0008","10.125","0.002","90","","92.031","0.016","90","","417.13","0.13","122.4","0.5","122.4","0.5","","","","","","","","3","P 1 21 1","P 2yb","4","","R-(+)-2-phenoxypropionic acid","","- C9 H10 O3 -","- C9 H10 O3 -","- C18 H20 O6 -","2","1","OS0103","Sørensen, Henning Osholm; Larsen, Sine","Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid","Acta Crystallographica Section B","2003","59","1","132","140","10.1107/S0108768102022085","","","1.54184","CuKα","","0.0222","0.022","","","0.0583","0.0584","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103855","28.781","0.003","5.2554","0.0008","10.9534","0.0015","90","","97.816","0.01","90","","1641.4","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(±)-phenoxypropionic acid","","- C9 H10 O3 -","- C9 H10 O3 -","- C72 H80 O24 -","8","1","OS0103","Sørensen, Henning Osholm; Larsen, Sine","Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid","Acta Crystallographica Section B","2003","59","1","132","140","10.1107/S0108768102022085","","","1.5418","CuKα","","0.0332","0.0322","","","0.086","0.0871","","","","","","1.027","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103856","12.4566","0.0009","12.4566","0.0009","7.8698","0.0006","90","","90","","90","","1221.13","0.16","","","","","","","","","","","","4","X4bm","","","","","","- Ba0.39 Nb2 O6 Sr0.61 -","","","10","","SN0027","Woike, Theo; Petříček, Václav; Dušek, Michal; Hansen, Niels K.; Fertey, Pierre; Lecomte, Claude; Arakcheeva, Alla; Chapuis, Gervais; Imlau, Mirco; Pankrath, Rainer","The modulated structure of Ba~0.39~Sr~0.61~Nb~2~O~6~. I. Harmonic solution","Acta Crystallographica Section B","2003","59","1","28","35","10.1107/S0108768102021341","","","0.71069","MoKα","","0.0479","0.0479","","","0.0575","0.0575","","","","","","2.82","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103857","15.6537","0.0005","9.7357","0.0004","11.1975","0.0004","90","","90","","90.124","0.005","1706.49","0.11","293","","293","","","","","","","","","4","","","","Potassium indium double phosphate","","","- In K3 O8 P2 -","","","8","","SN0028","Arakcheeva, Alla; Chapuis, Gervais; Petříček, Vaclav; Dušek, Michal; Schönleber, Andreas","The incommensurate structure of K~3~In(PO~4~)~2~","Acta Crystallographica Section B","2003","59","1","17","27","10.1107/S0108768102021195","","","0.71073","MoKα","","0.0589","0.0589","","","0.0593","0.0593","","","","","","2.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103858","10.16","0.0003","10.4061","0.0003","14.5441","0.0005","90","","96.288","0.0012","90","","1528.44","0.08","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,2-Bis(4'-pyridyl)ethene‒phosphonopropionic acid (1/1)","","- C30 H34 N4 O10 P2 -","- C30 H34 N4 O10 P2 -","- C60 H68 N8 O20 P4 -","2","0.5","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0487","0.0368","","","0.0905","0.0974","","","","","","1.039","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103859","18.7267","0.0011","22.6805","0.0011","7.0893","0.0004","90","","90","","90","","3011","0.3","150","1","150","1","","","","","","","","5","F m m 2","F 2 -2","42","","2,2'-Dipyridylamine‒phosphonopropionic acid‒water (1/1/1)","","- C13 H18 N3 O6 P -","- C13 H18 N3 O6 P -","- C104 H144 N24 O48 P8 -","8","0.5","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0592","0.0449","","","0.1016","0.1106","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103860","10.6065","0.0003","7.9214","0.0002","12.8892","0.0004","90","","94.054","0.0012","90","","1080.22","0.05","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Piperazine‒phosphonopropionic acid (1/1)","","- C7 H17 N2 O5 P -","- C7 H17 N2 O5 P -","- C28 H68 N8 O20 P4 -","4","1","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0443","0.0343","","","0.0849","0.0908","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103861","6.927","0.0002","20.6027","0.0005","8.0115","0.0002","90","","111.409","0.001","90","","1064.47","0.05","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N,N'-Dimethylpiperazine‒phosphonopropionic acid‒water (1/2/2)","","- C12 H32 N2 O12 P2 -","- C12 H32 N2 O12 P2 -","- C24 H64 N4 O24 P4 -","2","0.5","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0473","0.0358","","","0.0866","0.0923","","","","","","1.046","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103862","11.3482","0.0005","6.7178","0.0003","17.7354","0.0007","90","","97.498","0.0018","90","","1340.5","0.1","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4,4'-Bipyridyl‒phosphonopropionic acid (1/1)","","- C52 H60 N8 O20 P4 -","- C52 H60 N8 O20 P4 -","- C52 H60 N8 O20 P4 -","1","0.25","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0702","0.0418","","","0.105","0.1203","","","","","","1.033","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103863","7.5651","0.0003","8.6472","0.0003","9.0077","0.0004","72.634","0.0014","73.176","0.0015","87.386","0.002","537.79","0.04","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","1,2-Bis(4'-pyridyl)ethane‒phosphonopropionic acid (1/2)","","- C18 H26 N2 O10 P2 -","- C18 H26 N2 O10 P2 -","- C18 H26 N2 O10 P2 -","1","0.5","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0386","0.0322","","","0.0812","0.0851","","","","","","1.057","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103864","20.2229","0.0017","8.6162","0.0006","11.8812","0.0009","90","","90","","90","","2070.2","0.3","150","1","150","1","","","","","","","","5","P c a 21","P 2c -2ac","29","","2,6-Dimethylpiperazine‒phosphonopropionic acid‒methanol (1/2/0.34)","","- C12.34 H28 N2 O10.34 P2 -","- C12.337 H29.348 N2 O10.337 P2 -","- C49.348 H117.392 N8 O41.348 P8 -","4","1","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0892","0.0639","","","0.1535","0.1684","","","","","","1.027","","","","has coordinates,has Fobs","194546","2020-10-21","18:00:00",""
"2103865","14.1257","0.0002","6.8799","0.0001","14.3121","0.0003","90","","105.078","0.001","90","","1343.01","0.04","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","manganese carbonyl","","","- C10 Mn2 O10 -","- C10 Mn2 O10 -","- C40 Mn8 O40 -","4","0.5","BS0019","Farrugia, Louis J.; Mallinson, Paul R.; Stewart, Brian","Experimental charge density in the transition metal complex Mn~2~(CO)~10~: a comparative study","Acta Crystallographica Section B","2003","59","2","234","247","10.1107/S0108768103000892","","","","MoKα","","0.0232","0.0214","","","0.0608","0.0616","","","","","","1.107","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103866","14.1257","0.0002","6.8799","0.0001","14.3121","0.0003","90","","105.078","0.001","90","","1343.01","0.04","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- C10 Mn2 O10 -","- C10 Mn2 O10 -","- C40 Mn8 O40 -","4","0.5","BS0019","Farrugia, Louis J.; Mallinson, Paul R.; Stewart, Brian","Experimental charge density in the transition metal complex Mn~2~(CO)~10~: a comparative study","Acta Crystallographica Section B","2003","59","2","234","247","10.1107/S0108768103000892","","","0.71073","MoKα","","0.0168","0.0135","","","","0.0157","","","","2.161","2.161","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103867","9.595","0.0015","9.595","0.0015","11.193","0.002","90","","90","","120","","892.4","0.3","293","2","293","2","","","","","","","","5","R 1 2/c 1","-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)","15","","","","- Cu0.5 O3 Pt0.332 Ru0.168 Sr1.5 -","- Cu0.333333 O2 Pt0.221 Ru0.112 Sr -","- Cu6 O36 Pt3.978 Ru2.016 Sr18 -","18","","NA0140","Friese, Karen; Kienle, Lorenz; Duppel, Viola; Luo, Hongmei; Lin, Chengtian","Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr~3~(Ru~0.336~,Pt~0.664~)CuO~6~","Acta Crystallographica Section B","2003","59","2","182","189","10.1107/S0108768102023510","","","0.71073","MoKα","","0.084","0.057","","0.05","0.05","","","","","","","","","","","has coordinates,has Fobs","203414","2020-10-21","18:00:00",""
"2103868","7.1122","0.0002","7.3873","0.0002","23.3867","0.0007","90","","90","","90","","1228.74","0.06","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2-Amino-6-benzyloxy-4-(N-methylamino)-5-nitrosopyrimidine","","- C12 H13 N5 O2 -","- C12 H13 N5 O2 -","- C48 H52 N20 O8 -","4","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0567","0.0392","","","0.0843","0.0902","","","","","","1.091","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103869","7.6146","0.0002","13.7686","0.0004","16.1215","0.0005","90","","116.618","0.0015","90","","1511.08","0.08","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-6-benzyloxy-4-(N-butylamino)-5-nitrosopyrimidine","","- C15 H19 N5 O2 -","- C15 H19 N5 O2 -","- C60 H76 N20 O8 -","4","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0659","0.0453","","","0.1091","0.1198","","","","","","1.035","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103870","7.3567","0.0004","7.7784","0.0004","21.4725","0.0014","92","0.002","99.84","0.002","108.76","0.002","1141.01","0.11","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2-Amino-6-benzyloxy-4-(N-dodecylamino)-5-nitrosopyrimidine","","- C23 H35 N5 O2 -","- C23 H35 N5 O2 -","- C46 H70 N10 O4 -","2","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0877","0.0521","","","0.1229","0.1397","","","","","","1.012","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103871","8.2656","0.0005","10.6077","0.0006","10.6743","0.0007","64.841","0.004","71.021","0.003","87.275","0.005","796.56","0.09","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2-amino-6-benzyloxy-4-(N-cyclohexylamino)-5-nitrosopyrimidine","","- C17 H21 N5 O2 -","- C17 H21 N5 O2 -","- C34 H42 N10 O4 -","2","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.1895","0.0626","","","0.1122","0.1461","","","","","","0.95","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103872","4.7622","0.0003","5.8123","0.0004","13.5635","0.0011","79.851","0.002","87.346","0.002","89.692","0.005","369.16","0.05","120","2","120","2","","","","","","","","4","P 1","P 1","1","","2-Amino-6-benzyloxy-4-(N-phenylamino)-5-nitrosopyrimidine","","- C17 H15 N5 O2 -","- C17 H15 N5 O2 -","- C17 H15 N5 O2 -","1","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0744","0.051","","","0.1157","0.1362","","","","","","1.044","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103873","28.3925","0.0006","8.1627","0.0003","15.154","0.0005","90","","121.97","0.0013","90","","2979.39","0.17","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2-Amino-4-(N-butylamino)-6-(3-pyridyl)methoxy-5-nitrosopyrimidine","","- C14 H18 N6 O2 -","- C14 H18 N6 O2 -","- C112 H144 N48 O16 -","8","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.1856","0.0601","","","0.1105","0.1449","","","","","","0.914","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103874","7.2557","0.0004","11.4692","0.0007","20.4417","0.0015","90","","106.113","0.003","90","","1634.27","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-6-benzyloxy-4-piperidino-5-nitrosopyrimidine monohydrate","","- C16 H21 N5 O3 -","- C16 H21 N5 O3 -","- C64 H84 N20 O12 -","4","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.1344","0.0577","","","0.1206","0.1462","","","","","","0.956","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103875","6.5025","0.0002","11.8006","0.0004","20.7673","0.001","76.195","0.0014","82.3623","0.0014","77.33","0.004","1504.36","0.1","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2-Amino-6-benzyloxy-4-piperidino-pyrimidine","","- C16 H20 N4 O -","- C16 H20 N4 O -","- C64 H80 N16 O4 -","4","2","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0969","0.0557","","","0.1355","0.1611","","","","","","1.04","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103876","8.9849","0.0003","9.3118","0.0004","15.2451","0.0007","83.2841","0.0018","89.1384","0.0017","64.693","0.001","1144.3","0.08","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4-bipyridyl (1/1)","","- C28 H24 N2 O Si -","- C28 H24 N2 O Si -","- C56 H48 N4 O2 Si2 -","2","1","NA0147","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having <i>Z</i>' = 0.5, 1 and 4","Acta Crystallographica Section B","2003","59","2","277","286","10.1107/S0108768103005196","","","0.71073","MoKα","","0.0739","0.0469","","","0.1147","0.1287","","","","","","1.02","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103877","9.2128","0.0018","10.244","0.002","19.036","0.004","99.65","0.03","93.21","0.03","99.57","0.03","1740","0.7","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4'-bipyridyl (4/1), polymorph with Z' = 0.5","","- C82 H72 N2 O4 Si4 -","- C82 H72 N2 O4 Si4 -","- C82 H72 N2 O4 Si4 -","1","0.5","NA0147","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having <i>Z</i>' = 0.5, 1 and 4","Acta Crystallographica Section B","2003","59","2","277","286","10.1107/S0108768103005196","","","0.71073","MoKα","","0.1107","0.0613","","","0.1549","0.1831","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103878","10.1595","0.0019","18.37","0.004","20.49","0.004","66.75","0.03","77.35","0.03","80.95","0.03","3417.5","1.4","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4'-bipyridyl (4/1), polymorph with Z' = 1","","- C82 H72 N2 O4 Si4 -","- C82 H72 N2 O4 Si4 -","- C164 H144 N4 O8 Si8 -","2","1","NA0147","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having <i>Z</i>' = 0.5, 1 and 4","Acta Crystallographica Section B","2003","59","2","277","286","10.1107/S0108768103005196","","","0.71073","MoKα","","0.119","0.0603","","","0.1522","0.1854","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103879","20.787","0.004","24.404","0.005","29.456","0.006","83.68","0.03","89.65","0.03","67.11","0.03","13671","6","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4'-bipyridyl (4/1), polymorph with Z' = 4","","- C82 H72 N2 O4 Si4 -","- C82 H72 N2 O4 Si4 -","- C656 H576 N16 O32 Si32 -","8","4","NA0147","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having <i>Z</i>' = 0.5, 1 and 4","Acta Crystallographica Section B","2003","59","2","277","286","10.1107/S0108768103005196","","","0.71073","MoKα","","0.3289","0.1423","","","0.421","0.5107","","","","","","1.062","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103880","19.319","0.002","24.19","0.006","33.315","0.007","90","","103.924","0.014","90","","15112","5","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","beta-Cyclodextrin/ 1,2-bis(4-aminophenyl)ethane complex","","","- C112 H127 N4 O88.08 -","- C112 H127 N4 O88.07 -","- C448 H508 N16 O352.28 -","4","1","NS0010","Giastas, Petros; Yannakopoulou, Konstantina; Mavridis, Irene M.","Molecular structures of the inclusion complexes β-cyclodextrin‒1,2-bis(4-aminophenyl)ethane and β-cyclodextrin‒4,4'-diaminobiphenyl; packing of dimeric β-cyclodextrin inclusion complexes","Acta Crystallographica Section B","2003","59","2","287","299","10.1107/S010876810300257X","","","1.5418","CuKα","","0.121","0.0826","","","0.2191","0.257","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103881","15.394","0.007","31.995","0.012","15.621","0.007","90","","103.738","0.015","90","","7474","6","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","beta-cyclodextrin/benzidine complex","","","- C108 H112 N4 O94.72 -","- C108 H112 N4 O94.71 -","- C216 H224 N8 O189.42 -","2","1","NS0010","Giastas, Petros; Yannakopoulou, Konstantina; Mavridis, Irene M.","Molecular structures of the inclusion complexes β-cyclodextrin‒1,2-bis(4-aminophenyl)ethane and β-cyclodextrin‒4,4'-diaminobiphenyl; packing of dimeric β-cyclodextrin inclusion complexes","Acta Crystallographica Section B","2003","59","2","287","299","10.1107/S010876810300257X","","","1.5418","CuKα","","0.1238","0.0868","","","0.224","0.259","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103882","12.3014","","12.2837","","10.7367","","90","","90","","90","","1622.39","","","","","","","","","","","","","4","","","","","","","- Ba2 Ge2 O8 Ti -","","","8","","SN0029","Höche, Thomas; Esmaeilzadeh, Saeid; Uecker, Reinhard; Lidin, Sven; Neumann, Wolfgang","(3+1)-Dimensional structure refinement of the fresnoite framework-structure type compound Ba~2~TiGe~2~O~8~","Acta Crystallographica Section B","2003","59","2","209","216","10.1107/S0108768102021353","","neutron","1","neutron","","0.1021","0.0608","","","0.0491","0.0514","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103883","12.886","0.002","3.769","0.003","12.061","0.003","96.22","0.07","90.62","0.04","90.32","0.08","582.3","0.5","295","","295","","","","","","","","","4","P -1","-P 1","2","copper phthalocyanine","Phthalocyaninato-copper(ii)","","- C32 H16 Cu N8 -","- C32 Cu N8 -","- C32 Cu N8 -","1","0.5","BK0130","Hoshino, Akitaka; Takenaka, Yoshiko; Miyaji, Hideki","Redetermination of the crystal structure of α-copper phthalocyanine grown on KCl","Acta Crystallographica Section B","2003","59","3","393","403","10.1107/S010876810300942X","","","1.54056","CuKα~1~","","","","","","","","","","2.05","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103884","13.997","0.002","13.997","0.002","6.523","0.001","90","","90","","90","","1278","0.3","293","2","293","2","","","","","","","","5","P 4/m c c","-P 4 2c","124","iodine-doped uranium pthalocyianine","","","- C64 H32 I1.74 N16 U0.96 -","- C64 H32 I1.744 N16 U0.958 -","- C64 H32 I1.744 N16 U0.958 -","1","0.0625","CK0017","Krawczyk, J.; Pietraszko, A.; Kubiak, R.; Łukaszewicz, K.","Diffuse scattering and short-range order in uranium iodine phthalocyanine [U~1{-~<i>x</i>}Pc~2~]I~2{-~<i>y</i>} and the X-ray structure analysis of crystals with diffuse superstructure reflections","Acta Crystallographica Section B","2003","59","3","384","392","10.1107/S0108768103004804","","","0.71073","MoKα","","0.0473","0.0362","","","0.0779","0.0822","","","","","","1.199","","","","has coordinates,has Fobs","209451","2020-10-21","18:00:00",""
"2103885","13.995","0.002","13.993","0.002","6.513","0.001","90","","90","","90","","1275.5","0.3","293","2","293","2","","","","","","","","5","P 4/m c c","-P 4 2c","124","iodine-doped uranium phtalocyianine","","","- C64 H32 I1.86 N16 U0.97 -","- C64 H32 I1.864 N16 U0.968 -","- C64 H32 I1.864 N16 U0.968 -","1","0.0625","CK0017","Krawczyk, J.; Pietraszko, A.; Kubiak, R.; Łukaszewicz, K.","Diffuse scattering and short-range order in uranium iodine phthalocyanine [U~1{-~<i>x</i>}Pc~2~]I~2{-~<i>y</i>} and the X-ray structure analysis of crystals with diffuse superstructure reflections","Acta Crystallographica Section B","2003","59","3","384","392","10.1107/S0108768103004804","","","0.71073","MoKα","","0.0453","0.0387","","","0.0909","0.0943","","","","","","1.173","","","","has coordinates,has Fobs","209451","2020-10-21","18:00:00",""
"2103886","8.7038","0.0014","12.204","0.003","4.9747","0.001","93.021","0.011","90.616","0.007","90.319","0.01","527.64","0.19","98","","98","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0468","0.0453","","","0.1263","0.1282","","","","","","1.101","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103887","8.8173","0.0005","12.4339","0.0012","5.0963","0.0001","92.912","0.012","89.876","0.003","90.152","0.01","558","0.06","298","","298","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0623","0.0572","","","0.1642","0.1709","","","","","","1.09","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103888","8.7817","0.0018","12.381","0.002","5.1113","0.0011","92.491","0.008","90.164","0.009","89.589","0.009","555.19","0.19","328","","328","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0738","0.0599","","","0.1475","0.1621","","","","","","1.077","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103889","8.74","0.002","12.357","0.002","5.1473","0.0012","91.509","0.008","90.236","0.011","89.525","0.013","555.7","0.2","348","","348","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1003","0.0816","","","0.2314","0.2549","","","","","","1.059","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103890","8.7514","0.0015","12.46","0.002","5.1254","0.0009","91.51","0.005","90.273","0.009","89.642","0.008","558.68","0.16","350","","350","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1347","0.1195","","","0.2409","0.2498","","","","","","1.344","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103891","8.7503","0.0015","12.4205","0.0013","5.0998","0.0003","90.921","0.008","89.723","0.012","89.714","0.01","554.18","0.12","352","","352","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1531","0.109","","","0.3116","0.3573","","","","","","2.279","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103892","8.727","0.0004","12.601","0.0013","5.1459","0.0003","91.317","0.009","90.331","0.011","89.001","0.009","565.65","0.07","354","","354","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1465","0.1175","","","0.2594","0.2768","","","","","","1.305","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103893","8.726","0.003","12.46","0.003","5.1382","0.0012","91.423","0.006","90.143","0.01","89.297","0.011","558.4","0.3","356","","356","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0991","0.0792","","","0.22","0.2495","","","","","","1.081","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103894","8.7438","0.0006","12.5269","0.001","5.1573","0.0004","90.802","0.006","90.388","0.007","89.224","0.003","564.77","0.07","358","","358","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.136","0.1033","","","0.28","0.2975","","","","","","1.829","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103895","8.7564","0.0014","12.5792","0.0014","5.1472","0.0006","90.683","0.01","90.707","0.006","89.216","0.006","566.82","0.13","360","","360","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1332","0.0998","","","0.2768","0.3155","","","","","","1.039","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103896","8.67","0.001","12.5515","0.0009","5.149","0.0005","90.036","0.007","91.078","0.004","88.834","0.004","560.11","0.09","362","","362","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1277","0.0938","","","0.2883","0.3316","","","","","","1.056","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103897","8.7109","0.0012","12.6454","0.001","5.1787","0.0006","90.134","0.007","90.557","0.004","88.953","0.004","570.32","0.11","364","","364","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1327","0.0914","","","0.2586","0.3005","","","","","","1.054","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103898","8.7157","0.0012","12.6307","0.0007","5.1642","0.0007","89.78","0.01","90.522","0.006","88.757","0.005","568.34","0.11","366","","366","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1455","0.1004","","","0.2914","0.3424","","","","","","1.051","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103899","8.6912","0.0005","12.7757","0.0006","5.1587","0.0001","88.386","0.002","91.168","0.006","88.463","0.0019","572.24","0.04","368","","368","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1569","0.0989","","","0.2561","0.3081","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103900","8.605","0.002","12.855","0.002","5.1699","0.001","87.263","0.016","92.266","0.009","88.06","0.008","570.42","0.19","370","","370","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1977","0.116","","","0.3094","0.3859","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103901","8.6137","0.0018","12.994","0.003","5.1906","0.0011","86.197","0.01","91.616","0.012","88.099","0.006","579.1","0.2","372","","372","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1865","0.1244","","","0.3045","0.3336","","","","","","1.753","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103902","8.6337","0.0014","13.1782","0.0016","5.2242","0.0018","85.948","0.012","91.71","0.02","88.03","0.013","592.2","0.2","374","","374","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.2397","0.1519","","","0.3442","0.3786","","","","","","1.846","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103903","9.5437","0.0019","13.205","0.004","4.8457","0.0013","92.029","0.014","98.767","0.009","78.875","0.017","592.2","0.3","98","","98","","","","","","","","","4","P -1","-P 1","2","","1-(4-methylpentanoyl)-3-propylurea","","- C10 H20 N2 O2 -","- C10 H20 N2 O2 -","- C20 H40 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0772","0.0619","","","0.1534","0.1677","","","","","","1.059","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103904","9.547","0.004","13.688","0.006","5.1166","0.0016","90.902","0.014","97.109","0.008","80.47","0.02","654.3","0.4","298","","298","","","","","","","","","4","P -1","-P 1","2","","1-(4-methylpentanoyl)-3-propylurea","","- C10 H20 N2 O2 -","- C10 H20 N2 O2 -","- C20 H40 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1872","0.1166","","","0.3131","0.3767","","","","","","1.972","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103905","9.405","0.002","13.36","0.0019","5.1686","0.0008","93.609","0.013","98.144","0.012","79.387","0.01","631.44","0.19","348","","348","","","","","","","","","4","P -1","-P 1","2","","1-(4-methylpentanoyl)-3-propylurea","","- C10 H20 N2 O2 -","- C10 H20 N2 O2 -","- C20 H40 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.2108","0.1401","","","0.3401","0.391","","","","","","2.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103906","9.3593","0.0019","29.257","0.006","7.2982","0.0015","90","","90","","90","","1998.4","0.7","323","2","323","2","","","","","","","","4","B m m b","-B 2b 2","63","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4.0016 -","- C68 H128 N16 O16.0064 -","4","0.25","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71073","MoKα","","0.0857","0.0727","","","0.2296","0.2438","","","","","","1.193","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103907","5.8933","0.0003","27.6701","0.0019","23.4703","0.0012","90","","102.916","0.006","90","","3730.4","0.4","93","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0427","0.0329","","","0.0795","0.0821","","","","","","1.22","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103908","5.897","0.0003","27.7416","0.0019","23.4968","0.0012","90","","102.981","0.005","90","","3745.7","0.4","123","","123","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0461","0.0349","","","0.0847","0.0876","","","","","","1.24","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103909","5.9008","0.0003","27.8378","0.0019","23.53","0.0012","90","","103.046","0.006","90","","3765.4","0.4","153","","153","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0495","0.0355","","","0.0818","0.0854","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103910","5.906","0.0003","27.94","0.0019","23.5635","0.0011","90","","103.114","0.005","90","","3786.9","0.4","183","","183","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0522","0.0359","","","0.0816","0.0855","","","","","","1.16","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103911","5.9085","0.0003","28.0422","0.0019","23.5878","0.0011","90","","103.174","0.005","90","","3805.3","0.4","214","","213","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0544","0.0372","","","0.0817","0.0858","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103912","5.9124","0.0003","28.1691","0.0019","23.6231","0.0011","90","","103.27","0.005","90","","3829.3","0.4","243","","243","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0634","0.0382","","","0.0812","0.0874","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103913","5.9167","0.0003","28.329","0.002","23.6603","0.0012","90","","103.362","0.006","90","","3858.4","0.4","273","","273","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0721","0.0402","","","0.0815","0.0888","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103914","5.9189","0.0003","28.455","0.002","23.6861","0.0012","90","","103.445","0.006","90","","3879.9","0.4","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0679","0.0388","","","0.0827","0.0896","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103915","12.7919","0.0005","6.3798","0.0004","10.588","0.0007","90","","90","","90","","864.08","0.09","10.5","0.3","10.5","0.3","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- K1.886 Na0.114 O10 P2 Ti2 -","- K1.886 Na0.114 O10 P2 Ti2 -","- K7.544 Na0.456 O40 P8 Ti8 -","4","1","OS0106","Norberg, Stefan T.; Sobolev, Alexander N.; Streltsov, Victor A.","Cation movement and phase transitions in KTP isostructures; X-ray study of sodium-doped KTP at 10.5K","Acta Crystallographica Section B","2003","59","3","353","360","10.1107/S0108768103008450","","","0.71073","MoKα","","0.017","0.017","","0.037","0.037","0.037","","","1.182","","","1.182","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103916","12.806","0.001","6.3889","0.0006","10.588","0.001","90","","90","","90","","866.27","0.13","293","2","293","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- K1.886 Na0.114 O10 P2 Ti2 -","- K1.886 Na0.114 O10 P2 Ti2 -","- K7.544 Na0.456 O40 P8 Ti8 -","4","1","OS0106","Norberg, Stefan T.; Sobolev, Alexander N.; Streltsov, Victor A.","Cation movement and phase transitions in KTP isostructures; X-ray study of sodium-doped KTP at 10.5K","Acta Crystallographica Section B","2003","59","3","353","360","10.1107/S0108768103008450","","","0.71073","MoKα","","0.016","0.016","","0.024","0.024","0.024","","","1.123","","","1.123","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103917","10.201","0.001","10.201","0.001","5.3075","0.0005","90","","90","","90","","552.3","0.09","","","","","","","","","","","","1","P -4 21 m","P -4 2ab","113","","","","- Ta -","- Ta -","- Ta30 -","30","3.75","SN0032","Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir","The commensurate composite σ-structure of β-tantalum","Acta Crystallographica Section B","2003","59","3","324","336","10.1107/S0108768103009005","","","0.71073","MoKα","","0.0582","0.0582","","","0.0403","0.0403","","","","","","3.93","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103918","10.1815","0.0005","10.1815","0.0005","5.295","0.0001","90","","90","","90","","548.9","0.04","120","2","120","2","","","","","","","","1","P -4","P -4","81","","Metal","","- Ta -","- Ta -","- Ta30 -","30","7.5","SN0032","Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir","The commensurate composite σ-structure of β-tantalum","Acta Crystallographica Section B","2003","59","3","324","336","10.1107/S0108768103009005","","","0.70013","synchrotron","","0.0363","0.0363","","","0.0501","0.0501","","","","","","1.74","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2103919","8.898","0.007","5.237","0.005","5.996","0.005","90","","101.87","0.08","90","","273.4","0.8","110","","110","","","","","","","","","3","","","","sodium carbonate","sodium carbonate","","- C Na2 O3 -","","","4","","SN0033","Dusek, Michal; Chapuis, Gervais; Meyer, Mathias; Petricek, Vaclav","Sodium carbonate revisited","Acta Crystallographica Section B","2003","59","3","337","352","10.1107/S0108768103009017","","","0.71069","MoKα","","0.1173","0.0454","","0.0745","0.0657","0.0657","","","1.31","","","1.71","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103920","8.9195","","5.2454","","6.05","","90","","101.354","","90","","277.518","","295","","295","","","","","","","","","3","","","","sodium carbonate","sodium carbonate","","- C Na2 O3 -","","","4","","SN0033","Dusek, Michal; Chapuis, Gervais; Meyer, Mathias; Petricek, Vaclav","Sodium carbonate revisited","Acta Crystallographica Section B","2003","59","3","337","352","10.1107/S0108768103009017","","","0.71073","MoKα","","0.1807","0.0454","","0.0694","0.0601","0.0573","","","1.5","","","2.32","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103921","34.1916","0.0002","5.5346","0.0001","14.0289","0.0001","90","","113.998","0.001","90","","2425.3","0.05","295","","295","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","Lithium benzilate hemihydrate","","","- C14 H12 Li O3.5 -","- C14 H12 Li O3.5 -","- C112 H96 Li8 O28 -","8","2","WS0002","Mora, Asiloé J.; Fitch, Andrew N.; Ramirez, Belkis M.; Delgado, Gerzon E.; Brunelli, Michela; Wright, Jonathan","Structure of lithium benzilate hemihydrate solved by simulated annealing and difference Fourier synthesis from powder data","Acta Crystallographica Section B","2003","59","3","378","383","10.1107/S0108768103004634","","","0.80303","synchrotron","","","","","","","","","","","","","","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2103922","8.844","0.001","16.436","0.001","8.926","0.001","90","","114.81","0.02","90","","1177.7","0.3","313","2","313","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(1E)-N'-[2(E)-2-cyano-1-(dimethylamino)- 2-nitrovinyl]-N,N-dimethylethanimidamide","","- C9 H15 N5 O2 -","- C9 H15 N5 O2 -","- C36 H60 N20 O8 -","4","1","AV0064","Tafeenko, V. A.; Chernyshev, V. V.; Yatsenko, A. V.; Makarov, V. A.; Sonneveld, E. J.; Peschar, R.; Schenk, H.","Intermolecular —CH~3~···O~2~N— contacts in two polymorphic modifications of (1<i>E</i>)-<i>N</i>'-[(<i>E</i>)-2-cyano-1-(dimethylamino)-2-nitrovinyl]-<i>N</i>,<i>N</i>-dimethylethanimidamide","Acta Crystallographica Section B","2003","59","4","492","497","10.1107/S0108768103010231","","","0.71073","MoKα","","0.1021","0.054","","","0.1288","0.1504","","","","","","0.988","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103923","9.109","0.001","10.687","0.001","2.887","0.001","90","","90","","90","","281.04","0.11","293","","293","","","","","","","","","3","","","","","","","- O8 V4 Y -","","","2","","CK0019","Onoda, Mitsuko; Dhaussy, Anne-Claire; Kanke, Yasushi","Structural characterization of YV~4~O~8~: simultaneous analysis of coexisting polytypes and simulation of diffuse scattering for a stacking disorder model","Acta Crystallographica Section B","2003","59","4","429","438","10.1107/S0108768103010450","","","0.7093","MoKα","","","0.046","","","0.055","","","","","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103924","7.5643","0.0001","9.0693","0.0001","9.915","0.0002","90","","109.211","0.0008","90","","642.319","0.017","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Ce Mo5 O8 -","- Ce Mo5 O8 -","- Ce4 Mo20 O32 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.0359","0.0342","","","0.0795","0.0803","","","","","","1.257","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103925","7.5662","0.0001","9.0569","0.0001","9.9175","0.0001","90","","109.329","0.0007","90","","641.301","0.013","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Mo5 O8 Pr -","- Mo5 O8 Pr -","- Mo20 O32 Pr4 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.0293","0.0286","","","0.0691","0.0696","","","","","","1.187","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103926","7.5606","0.0001","9.0392","0.0001","9.9082","0.0002","90","","109.451","0.0007","90","","638.496","0.017","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Mo5 Nd O8 -","- Mo5 Nd O8 -","- Mo20 Nd4 O32 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.027","0.0241","","","0.0539","0.0551","","","","","","1.164","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103927","7.562","0.0002","9.0197","0.0002","9.9226","0.0002","90","","109.664","0.0012","90","","637.32","0.03","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Mo5 O8 Sm -","- Mo5 O8 Sm -","- Mo20 O32 Sm4 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.0615","0.039","","","0.0778","0.087","","","","","","1.034","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103928","7.5554","0.0001","9.1622","0.0002","9.9685","0.0002","90","","109.356","0.0009","90","","651.06","0.02","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Eu Mo5 O8 -","- Eu Mo5 O8 -","- Eu4 Mo20 O32 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.0386","0.0321","","","0.0733","0.0773","","","","","","1.063","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103929","17.57","0.005","12.602","0.005","17.358","0.005","90","0.005","115.684","0.005","90","0.005","3464","2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-[Fe(PM-BiA)2(NCS)2]","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","NA5001","Marchivie, Mathieu; Guionneau, Philippe; Létard, Jean-François; Chasseau, Daniel","Towards direct correlations between spin-crossover and structural features in iron(II) complexes","Acta Crystallographica Section B","2003","59","4","479","486","10.1107/S0108768103011200","","","0.71069","MoKα","","0.1001","0.0515","","","0.1438","0.1982","","","","","","1.101","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103930","17.362","0.005","12.362","0.005","17.05","0.005","90","0.005","115.833","0.005","90","0.005","3293.7","1.9","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-[Fe(PM-BiA)2(NCS)2]","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","NA5001","Marchivie, Mathieu; Guionneau, Philippe; Létard, Jean-François; Chasseau, Daniel","Towards direct correlations between spin-crossover and structural features in iron(II) complexes","Acta Crystallographica Section B","2003","59","4","479","486","10.1107/S0108768103011200","","","0.71069","MoKα","","0.0719","0.0391","","","0.1027","0.1438","","","","","","1.202","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103931","9.3962","0.0019","22.981","0.005","7.3338","0.0015","90","","90","","90","","1583.6","0.6","324","1","324","1","","","","","","","","4","B m m b","-B 2b 2","63","","","","- C13 H24 N4 O4 -","- C13 H24 N4 O4 -","- C52 H96 N16 O16 -","4","0.25","NA5003","Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais","Structural phases of hexamethylenetetramine‒pimelic acid (1/1): a unified description based on a stacking model","Acta Crystallographica Section B","2003","59","4","527","536","10.1107/S0108768103011297","","","0.71073","MoKα","","0.1939","0.0468","","","0.0647","0.0869","","","","","","0.707","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103932","5.9088","0.0007","22.2973","0.0019","11.856","0.007","90","","106.281","0.007","90","","1499.4","0.9","120","","120","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H24 N4 O4 -","- C13 H24 N4 O4 -","- C52 H96 N16 O16 -","4","1","NA5003","Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais","Structural phases of hexamethylenetetramine‒pimelic acid (1/1): a unified description based on a stacking model","Acta Crystallographica Section B","2003","59","4","527","536","10.1107/S0108768103011297","","","0.71069","MoKα","","0.0851","0.0456","","","0.107","0.1234","","","","","","1.53","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103933","9.5005","0.0004","22.6599","0.0016","14.4004","0.0007","90","","90","","90","","3100.1","0.3","293","","293","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C13 H24 N4 O4 -","- C13 H24 N4 O4 -","- C104 H192 N32 O32 -","8","1","NA5003","Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais","Structural phases of hexamethylenetetramine‒pimelic acid (1/1): a unified description based on a stacking model","Acta Crystallographica Section B","2003","59","4","527","536","10.1107/S0108768103011297","","","0.71073","MoKα","","0.084","0.0387","","","0.0917","0.1048","","","","","","1.29","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103934","8.589","0.002","6.675","0.001","10.657","0.002","90","","112.23","0.03","90","","565.6","0.2","293","2","293","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","1,2-Dimethyl-4-nitro-5-morpholine-imidazole","","- C9 H14 N4 O3 -","- C9 H14 N4 O3 -","- C18 H28 N8 O6 -","2","0.5","SN0030","Kubicki, Maciej; Borowiak, Teresa; Dutkiewicz, Grzegorz; Sobiak, Stanisław; Weidlich, Iwona","1,2-Dimethyl-4-nitro-5-morpholinoimidazole and its hydrate: a case of a centrosymmetric‒noncentrosymmetric ambiguity","Acta Crystallographica Section B","2003","59","4","487","491","10.1107/S010876810301070X","","","0.71073","MoKα","","0.0548","0.0454","","","0.0884","0.0908","","","","","","1.089","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103935","10.1972","0.0011","10.2908","0.0009","11.1812","0.0012","95.319","0.008","92.235","0.009","90.777","0.008","1167.2","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1,2-Dimethyl-4-nitro-5-morpholine-imidazole hydrate","","- C9 H16 N4 O4 -","- C9 H16 N4 O4 -","- C36 H64 N16 O16 -","4","2","SN0030","Kubicki, Maciej; Borowiak, Teresa; Dutkiewicz, Grzegorz; Sobiak, Stanisław; Weidlich, Iwona","1,2-Dimethyl-4-nitro-5-morpholinoimidazole and its hydrate: a case of a centrosymmetric‒noncentrosymmetric ambiguity","Acta Crystallographica Section B","2003","59","4","487","491","10.1107/S010876810301070X","","","0.71073","MoKα","","0.0464","0.0404","","","0.1078","0.113","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103936","10.1087","0.0007","10.2497","0.0008","10.9623","0.0008","95.888","0.006","92.119","0.006","90.188","0.006","1129.02","0.14","110","1","110","1","","","","","","","","4","P -1","-P 1","2","","1,2-Dimethyl-4-nitro-5-morpholine-imidazole hydrate","","- C9 H16 N4 O4 -","- C9 H16 N4 O4 -","- C36 H64 N16 O16 -","4","2","SN0030","Kubicki, Maciej; Borowiak, Teresa; Dutkiewicz, Grzegorz; Sobiak, Stanisław; Weidlich, Iwona","1,2-Dimethyl-4-nitro-5-morpholinoimidazole and its hydrate: a case of a centrosymmetric‒noncentrosymmetric ambiguity","Acta Crystallographica Section B","2003","59","4","487","491","10.1107/S010876810301070X","","","0.71073","MoKα","","0.0332","0.0327","","","0.079","0.0795","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103937","6.7816","0.0017","30.572","0.004","12.4381","0.0013","90","","94.304","0.011","90","","2571.5","0.8","296","1","296","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","[2,2'-Bis-1,3-dithiole][9-dicyanomethylene-4,5,7- trinitro-fluorene-2-carboxylic acid methyl ester]","","- C24 H11 N5 O8 S4 -","- C24 H11 N5 O8 S4 -","- C96 H44 N20 O32 S16 -","4","1","SN5000","Salmerón-Valverde, Amparo; Bernès, Sylvain; Robles-Martínez, Juan Gerardo","Structure and degree of charge transfer of two polymorphs of a 1:1 molecular complex: [2,2'-bis-1,3-dithiole][9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid methyl ester] (TTF-MeDC2TNF)","Acta Crystallographica Section B","2003","59","4","505","511","10.1107/S0108768103011893","","","0.71073","MoKα","","0.1008","0.0652","","","0.1511","0.1693","","","","","","1.064","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103938","15.2489","0.0014","12.692","0.001","13.795","0.0013","90","","104.35","0.007","90","","2586.6","0.4","296","1","296","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","[2,2'-Bis-1,3-dithiole][9-dicyanomethylene-4,5,7- trinitro-fluorene-2-carboxylic acid methyl ester]","","- C24 H11 N5 O8 S4 -","- C24 H11 N5 O8 S4 -","- C96 H44 N20 O32 S16 -","4","0.5","SN5000","Salmerón-Valverde, Amparo; Bernès, Sylvain; Robles-Martínez, Juan Gerardo","Structure and degree of charge transfer of two polymorphs of a 1:1 molecular complex: [2,2'-bis-1,3-dithiole][9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid methyl ester] (TTF-MeDC2TNF)","Acta Crystallographica Section B","2003","59","4","505","511","10.1107/S0108768103011893","","","0.71073","MoKα","","0.0603","0.0412","","","0.0908","0.0978","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103939","17.128","0.004","10.563","0.003","8.79","0.002","90","","103.99","0.02","90","","1543.1","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H15.98 Cl O -","- C76 H63.92 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1109","0.0609","","","0.1215","0.1466","","","","","","1.167","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103940","17.121","0.004","10.565","0.003","8.8","0.002","90","","104.32","0.03","90","","1542.3","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H14.926 Cl O -","- C76 H59.704 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1265","0.0659","","","0.1386","0.1701","","","","","","1.172","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103941","17.089","0.005","10.564","0.003","8.812","0.003","90","","104.96","0.03","90","","1536.9","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H17 Cl O -","- C76 H68 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1386","0.0747","","","0.1453","0.1768","","","","","","1.173","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103942","16.961","0.006","10.581","0.004","8.803","0.003","90","","104.56","0.03","90","","1529.1","0.9","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H17 Cl O -","- C76 H68 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.165","0.0931","","","0.1818","0.2209","","","","","","1.2","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103943","16.951","0.007","10.59","0.004","8.803","0.003","90","","104.59","0.04","90","","1529.3","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H17 Cl O -","- C76 H68 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1564","0.09","","","0.1844","0.2208","","","","","","1.21","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103944","16.781","0.007","10.627","0.005","8.735","0.004","90","","104.07","0.04","90","","1511","1.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H17 Cl O -","- C76 H68 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1453","0.0868","","","0.1756","0.2078","","","","","","1.189","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103945","16.716","0.006","10.664","0.005","8.691","0.003","90","","103.72","0.04","90","","1505","1.1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H15.215 Cl O -","- C76 H60.86 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1339","0.0826","","","0.187","0.2209","","","","","","1.173","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103946","16.695","0.004","10.687","0.004","8.67","0.002","90","","103.69","0.02","90","","1502.9","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H16.371 Cl O -","- C76 H65.484 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1198","0.0727","","","0.1733","0.2046","","","","","","1.187","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103947","16.686","0.004","10.688","0.004","8.664","0.003","90","","103.74","0.03","90","","1500.9","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H16.388 Cl O -","- C76 H65.552 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1217","0.0743","","","0.1685","0.1989","","","","","","1.191","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103948","6.91","0.0009","7.5426","0.001","9.2027","0.0012","107.053","0.002","93.812","0.002","112.278","0.002","415.68","0.09","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Calcium bismuth phosphate","Calcium bismuth phosphate","","- Bi3 Ca0.5 O10 P2 -","- Bi3 Ca0.5 O10 P2 -","- Bi6 Ca O20 P4 -","2","1","BK5000","Porob, Digamber G.; Guru Row, T. N.","Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series","Acta Crystallographica Section B","2003","59","5","606","610","10.1107/S0108768103012266","","","0.71073","MoKa","","0.0617","0.0566","","","0.1511","0.1548","","","","","","1.051","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103949","6.964","0.002","7.568","0.002","9.207","0.003","107.196","0.004","93.527","0.004","112.106","0.004","421.2","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Strontium bismuth phosphate","Strontium bismuth phosphate","","- Bi3 O10 P2 Sr0.5 -","- Bi3 O10 P2 Sr0.5 -","- Bi6 O20 P4 Sr -","2","1","BK5000","Porob, Digamber G.; Guru Row, T. N.","Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series","Acta Crystallographica Section B","2003","59","5","606","610","10.1107/S0108768103012266","","","0.71073","MoKa","","0.0716","0.0686","","","0.1813","0.1839","","","","","","1.02","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103950","7.0141","0.0009","7.6084","0.001","9.2525","0.0012","107.339","0.002","93.086","0.002","112.294","0.002","428.24","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Barium bismuth phosphate","Barium bismuth phosphate","","- Ba0.5 Bi3 O10 P2 -","- Ba0.5 Bi3 O10 P2 -","- Ba Bi6 O20 P4 -","2","1","BK5000","Porob, Digamber G.; Guru Row, T. N.","Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series","Acta Crystallographica Section B","2003","59","5","606","610","10.1107/S0108768103012266","","","0.71073","MoKa","","0.074","0.0686","","","0.177","0.1817","","","","","","1.065","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103951","7.029","0.004","7.627","0.004","9.268","0.005","107.295","0.007","93.4","0.007","112.067","0.007","431.4","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","lead bismuth phosphate","lead bismuth phosphate","","- Bi3 O10 P2 Pb0.5 -","- Bi3 O10 P2 Pb0.5 -","- Bi6 O20 P4 Pb -","2","1","BK5000","Porob, Digamber G.; Guru Row, T. N.","Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series","Acta Crystallographica Section B","2003","59","5","606","610","10.1107/S0108768103012266","","","0.71073","MoKa","","0.0656","0.062","","","0.1729","0.1761","","","","","","1.067","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103952","22.468","0.003","37.01","0.007","18.942","0.003","90","","114.518","0.01","90","","14331","4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C80 H112 N8 Ni -","- C80 H112 N8 Ni -","- C640 H896 N64 Ni8 -","8","1","BM5000","Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William","Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition","Acta Crystallographica Section B","2003","59","5","617","624","10.1107/S0108768103014708","","","0.6874","synchrotron","","0.218","0.0751","","","0.155","0.21","","","","","","0.9","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103953","22.975","0.016","36.38","0.03","18.926","0.014","90","","115.266","0.016","90","","14306","19","323","2","323","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C80 H112 N8 Ni -","- C80 H112 N8 Ni -","- C640 H896 N64 Ni8 -","8","1","BM5000","Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William","Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition","Acta Crystallographica Section B","2003","59","5","617","624","10.1107/S0108768103014708","","","0.6849","synchrotron","","0.213","0.0872","","","0.213","0.269","","","","","","0.84","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103954","27.037","0.007","33.449","0.008","19.177","0.004","90","","121.65","0.001","90","","14763","6","328","2","328","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C80 H112 N8 Ni -","- C78 H100 N8 Ni -","- C624 H800 N64 Ni8 -","8","1","BM5000","Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William","Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition","Acta Crystallographica Section B","2003","59","5","617","624","10.1107/S0108768103014708","","","0.6874","","","0.285","0.174","","","0.395","0.449","","","","","","1.18","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103955","26.9247","0.0009","33.391","0.003","19.1056","0.0012","90","","121.471","0.001","90","","14650.1","1.7","353","2","353","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C80 H112 N8 Ni -","- C80 H110 N8 Ni -","- C640 H880 N64 Ni8 -","8","1","BM5000","Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William","Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition","Acta Crystallographica Section B","2003","59","5","617","624","10.1107/S0108768103014708","","","0.6879","synchrotron","","0.323","0.155","","","0.352","0.434","","","","","","0.96","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103956","14.2624","0.0002","14.2808","0.0002","7.234","0.0001","90.001","0.01","90.509","0.001","90.001","0.01","1473.35","0.04","320","2","","","","","","","","","","3","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","lead aluminum fluoride","pentalead trialuminum nonadecafluoride","","- Al3 F19 Pb5 -","- Al3 F19 Pb5 -","- Al12 F76 Pb20 -","4","","BR0115","Abrahams, S. C.; Ravez, J.; Ritter, H.; Ihringer, J.","Structure‒property correlation over five phases and four transitions in Pb~5~Al~3~F~19~","Acta Crystallographica Section B","2003","59","5","557","574","10.1107/S0108768103011509","","","","","","","","","","","","","","2.3","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103957","11.714","0.003","11.784","0.003","5.8265","0.0009","90","","90","","90","","804.3","0.3","150","1","150","5","","","","","","","","5","P 21 21 2","P 2 2ab","18","","Tetramethylammonium perchlorate","","- C4 H12 Cl N O4 -","- C4 H12 Cl N O4 -","- C16 H48 Cl4 N4 O16 -","4","1","BS0018","Palacios, Elías; Burriel, Ramón; Ferloni, Paolo","The phases of [(CH~3~)~4~N](ClO~4~) at low temperature","Acta Crystallographica Section B","2003","59","5","625","633","10.1107/S0108768103019013","","","0.71073","MoKα","","0.0983","0.0867","","","0.2334","0.2477","","","","","","1.877","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103958","8.2376","0.0014","8.2376","0.0014","5.8256","0.0012","90","","90","","90","","395.31","0.13","210","1","210","5","","","","","","","","5","P 4/n m m :2","-P 4a 2a","129","","tetramethylammonium perchlorate","","- C4 H12 Cl N O4 -","- C4 H12 Cl N O4 -","- C8 H24 Cl2 N2 O8 -","2","0.125","BS0018","Palacios, Elías; Burriel, Ramón; Ferloni, Paolo","The phases of [(CH~3~)~4~N](ClO~4~) at low temperature","Acta Crystallographica Section B","2003","59","5","625","633","10.1107/S0108768103019013","","","0.71073","MoKα","","0.0689","0.0567","","","0.1325","0.1358","","","","","","1.254","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103959","11.566","0.002","11.806","0.002","5.7292","0.0011","90","","90","","90","","782.3","0.2","30","1","30","1","","","","","","","","5","P 21 21 2","P 2 2ab","18","","tetramethylammonium perchlorate","","- C4 H12 Cl N O4 -","- C4 H12 Cl N O4 -","- C16 H48 Cl4 N4 O16 -","4","1","BS0018","Palacios, Elías; Burriel, Ramón; Ferloni, Paolo","The phases of [(CH~3~)~4~N](ClO~4~) at low temperature","Acta Crystallographica Section B","2003","59","5","625","633","10.1107/S0108768103019013","","","1.54056","CuKα~1~","","","","","","","","","","1.49","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103960","11.639","0.003","11.798","0.003","5.779","0.0013","90","","90","","90","","793.6","0.3","100","1","100","1","","","","","","","","5","P 21 21 2","P 2 2ab","18","","tetramethylammonium perchlorate","","- C4 H12 Cl N O4 -","- C4 H12 Cl N O4 -","- C16 H48 Cl4 N4 O16 -","4","1","BS0018","Palacios, Elías; Burriel, Ramón; Ferloni, Paolo","The phases of [(CH~3~)~4~N](ClO~4~) at low temperature","Acta Crystallographica Section B","2003","59","5","625","633","10.1107/S0108768103019013","","","1.54056","CuKα~1~","","","","","","","","","","1.4","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103961","8.266","0.0004","8.8977","0.0004","8.9116","0.0004","90","","90","","90","","655.43","0.05","122.4","0.4","122","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","BS5000","Madsen, Anders Østergaard; Mason, Sax; Larsen, Sine","A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description","Acta Crystallographica Section B","2003","59","5","653","663","10.1107/S010876810301557X","","neutron","0.8395","neutron","","0.0531","","","","","0.054","","","","","","1.4731","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103962","30.278","0.007","5.1414","0.0012","19.355","0.005","90","","115.776","0.007","90","","2713.2","1.1","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","DL-arginineComplex","","","- C19 H44 N8 O10 -","- C19 H44 N8 O10 -","- C76 H176 N32 O40 -","4","1","DE0021","Saraswathi, N. T.; Roy, Siddhartha; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XLI. Commonalities in aggregation and conformation revealed by the crystal structures of the pimelic acid complexes of <small>L</small>-arginine and <small>DL</small>-lysine","Acta Crystallographica Section B","2003","59","5","641","646","10.1107/S0108768103013685","","","0.71073","MoKα","","0.0438","0.0394","","","0.0917","0.0939","","","","","","1.231","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103963","32.811","0.017","11.012","0.006","8.552","0.004","90","","91.333","0.009","90","","3089","3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","DL-lysine-complex","","","- C9.9 H20 N2 O4.73 -","- C9.9 H20 N2 O4.73 -","- C79.2 H160 N16 O37.84 -","8","1","DE0021","Saraswathi, N. T.; Roy, Siddhartha; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XLI. Commonalities in aggregation and conformation revealed by the crystal structures of the pimelic acid complexes of <small>L</small>-arginine and <small>DL</small>-lysine","Acta Crystallographica Section B","2003","59","5","641","646","10.1107/S0108768103013685","","","0.71073","MoKa","","0.096","0.069","","","0.2191","0.2316","","","","","","1.12","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103964","12.663","0.001","12.098","0.001","7.033","0.001","90","","112.6","0.001","90","","994.7","0.18","90","0.2","90","0.2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H10 Cl2 N2 -","- C10 H10 Cl2 N2 -","- C40 H40 Cl8 N8 -","4","0.5","NA5002","Iyere, Peter Abeta; Boadi, William Y; Atwood, David; Parkin, Sean","Supramolecular aggregation in 4,4'-bipyridin-1,1'-ium dichloride, 4,4'-bipyridin-1,1'-ium dinitrate and 4,4'-bipyridin-1-ium bromide","Acta Crystallographica Section B","2003","59","5","664","669","10.1107/S0108768103011212","","","0.71073","MoKα","","0.0362","0.0259","","","0.0617","0.065","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103965","27.438","0.0016","23.431","0.0012","3.5877","0.0002","90","","90","","90","","2306.5","0.2","90","0.2","90","0.2","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C10 H10 N4 O6 -","- C10 H10 N4 O6 -","- C80 H80 N32 O48 -","8","0.5","NA5002","Iyere, Peter Abeta; Boadi, William Y; Atwood, David; Parkin, Sean","Supramolecular aggregation in 4,4'-bipyridin-1,1'-ium dichloride, 4,4'-bipyridin-1,1'-ium dinitrate and 4,4'-bipyridin-1-ium bromide","Acta Crystallographica Section B","2003","59","5","664","669","10.1107/S0108768103011212","","","0.71073","MoKα","","0.0297","0.027","","","0.0666","0.0677","","","","","","1.113","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103966","6.7138","0.0004","15.7407","0.0011","9.1732","0.0007","90","","90","","90","","969.42","0.12","293","2","293","2","","","","","","","","4","C m c a","-C 2ac 2","64","","","","- C H3 Na2 O6 -","- C H3 Na2 O6.0002 -","- C8 H24 Na16 O48.0016 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0582","0.0276","","","0.0546","0.0644","","","","","","1.043","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103967","6.703","0.0003","15.7388","0.0007","9.1684","0.0004","90","","90","","90","","967.24","0.07","250","2","250","2","","","","","","","","4","C m c a","-C 2ac 2","64","","","","- C H3 Na2 O6 -","- C H3 Na2 O6.0002 -","- C8 H24 Na16 O48.0016 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0313","0.026","","","0.0614","0.0649","","","","","","1.075","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103968","6.6971","0.0002","15.741","0.0006","9.1635","0.0003","90","","90","","90","","966.01","0.06","240","2","240","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C H3 Na2 O6 -","- C H3 Na2 O6.016 -","- C8 H24 Na16 O48.128 -","8","1","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0449","0.0281","","","0.0654","0.0735","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103969","6.6871","0.0002","15.7473","0.0006","9.154","0.0003","90","","90","","90","","963.95","0.06","223","2","223","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C H3 Na2 O6 -","- C H3 Na2 O6.0188 -","- C8 H24 Na16 O48.1504 -","8","1","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0405","0.0288","","","0.0687","0.0745","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103970","6.6592","0.0002","15.7511","0.0008","9.1254","0.0004","90","","90","","90","","957.16","0.07","150","2","150","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C H3 Na2 O6 -","- C H3 Na2 O6 -","- C8 H24 Na16 O48 -","8","1","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.038","0.0269","","","0.0597","0.0644","","","","","","1.027","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103971","6.6521","0.0003","15.7579","0.0008","9.1062","0.0004","90","","90","","90","","954.54","0.08","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C H3 Na2 O6 -","- C H3 Na2 O6 -","- C8 H24 Na16 O48 -","8","1","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0385","0.0271","","","0.0627","0.0676","","","","","","1.043","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103972","9.224","0.004","15.805","0.004","6.747","0.002","90","","90","","90","","983.6","0.6","293","2","293","2","","","","","","","","4","A c a m","-A 2 2ab","64","","","","- C H3 Na2 O6 -","- C H4 Na2 O6.01 -","- C8 H32 Na16 O48.08 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","1.5418","CuKα","","0.0638","0.0638","","","0.1586","0.1586","","","","","","1.075","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103973","9.183","0.001","15.745","0.001","6.73","0.001","90","","90","","90","","973.07","0.19","293","2","293","2","","","","","","","","4","A b a 2","A 2 -2ab","41","","","","- C H3 Na2 O6 -","- C H3 Na2 O6 -","- C8 H24 Na16 O48 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","1.5418","CuKα","","0.0317","0.0317","","","0.0858","0.0858","","","","","","1.159","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103974","6.73","0.0004","15.745","0.0011","9.183","0.0007","90","","90","","90","","973.07","0.12","293","2","293","2","","","","","","","","4","C m c a","-C 2ac 2","64","","","","- C H3 Na2 O6 -","- C H3 Na2 O5.999 -","- C8 H24 Na16 O47.992 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","1.5418","CuKα","","0.0377","0.0377","","","0.0865","0.0865","","","","","","1.327","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103975","12.9625","0.0015","6.5031","0.0003","10.5615","0.0003","90","","90","","90","","890.3","0.11","293","2","293","1","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- O10 P2 Rb2 Ti2 -","- O10 P2 Rb2 Ti2 -","- O40 P8 Rb8 Ti8 -","4","1","OS0109","Norberg, Stefan T.; Gustafsson, Joacim; Mellander, Bengt-Erik","Phase transitions in KTP isostructures: correlation between structure and <i>T</i>~<i>c~</i> in germanium-doped RbTiOPO~4~","Acta Crystallographica Section B","2003","59","5","588","595","10.1107/S0108768103018688","","","0.71073","MoKα","","0.024","0.024","","0.037","0.037","0.037","","","1.127","","","1.127","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103976","12.9386","0.0018","6.5085","0.0008","10.4408","0.001","90","","90","","90","","879.23","0.18","293","2","293","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- Ge0.121 O10 P2 Rb2 Ti1.879 -","- Ge0.121 O10 P2 Rb2 Ti1.879 -","- Ge0.484 O40 P8 Rb8 Ti7.516 -","4","1","OS0109","Norberg, Stefan T.; Gustafsson, Joacim; Mellander, Bengt-Erik","Phase transitions in KTP isostructures: correlation between structure and <i>T</i>~<i>c~</i> in germanium-doped RbTiOPO~4~","Acta Crystallographica Section B","2003","59","5","588","595","10.1107/S0108768103018688","","","0.71073","MoKα","","0.021","0.021","","0.032","0.032","0.032","","","1.046","","","1.046","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103977","12.9179","0.0012","6.5189","0.0008","10.3633","0.0014","90","","90","","90","","872.7","0.18","293","2","293","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- Ge0.35 O10 P2 Rb2 Ti1.65 -","- Ge0.35 O10 P2 Rb2 Ti1.65 -","- Ge1.4 O40 P8 Rb8 Ti6.6 -","4","1","OS0109","Norberg, Stefan T.; Gustafsson, Joacim; Mellander, Bengt-Erik","Phase transitions in KTP isostructures: correlation between structure and <i>T</i>~<i>c~</i> in germanium-doped RbTiOPO~4~","Acta Crystallographica Section B","2003","59","5","588","595","10.1107/S0108768103018688","","","0.71073","MoKα","","0.025","0.025","","0.039","0.039","0.039","","","1.044","","","1.044","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103978","6.9337","0.0003","7.0196","0.0004","17.8033","0.0008","87.468","0.004","87.615","0.004","79.09","0.004","849.54","0.07","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","sodium tetrairon pentamolybdate","","- Fe4 Mo5 Na O20 -","- Fe4 Mo5 Na O20 -","- Fe8 Mo10 Na2 O40 -","2","1","OS5002","Muessig, E.; Bramnik, K.G.; Ehrenberg, H.","Structural investigation of the Na‒Fe‒Mo‒O system","Acta Crystallographica Section B","2003","59","5","611","616","10.1107/S0108768103016598","","","0.71073","MoKα","","0.0428","0.0315","","","0.0751","0.0778","","","","","","1.126","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103979","6.9253","0.0004","6.9513","0.0004","11.06","0.0009","80.205","0.006","83.679","0.006","80.818","0.005","516.06","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- Fe2 Mo3 Na O12 -","- Fe2 Mo3 Na O12 -","- Fe4 Mo6 Na2 O24 -","2","1","OS5002","Muessig, E.; Bramnik, K.G.; Ehrenberg, H.","Structural investigation of the Na‒Fe‒Mo‒O system","Acta Crystallographica Section B","2003","59","5","611","616","10.1107/S0108768103016598","","","0.71073","MoKα","","0.0358","0.0311","","","0.0787","0.0805","","","","","","1.138","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103980","6.834","0.001","6.893","0.001","11.667","0.003","76.23","0.02","75.78","0.02","87.76","0.02","517.33","0.18","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- Fe2 Mo3 Na O12 -","- Fe2 Mo3 Na O12 -","- Fe4 Mo6 Na2 O24 -","2","1","OS5002","Muessig, E.; Bramnik, K.G.; Ehrenberg, H.","Structural investigation of the Na‒Fe‒Mo‒O system","Acta Crystallographica Section B","2003","59","5","611","616","10.1107/S0108768103016598","","","0.71073","MoKα","","0.108","0.0364","","","0.08","0.1292","","","","","","0.59","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103981","12.646","0.003","13.685","0.003","7.206","0.002","90","","112.56","0.03","90","","1151.6","0.6","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe2 Mo3 Na3 O12 -","- Fe2 Mo3 Na3 O12 -","- Fe8 Mo12 Na12 O48 -","4","0.5","OS5002","Muessig, E.; Bramnik, K.G.; Ehrenberg, H.","Structural investigation of the Na‒Fe‒Mo‒O system","Acta Crystallographica Section B","2003","59","5","611","616","10.1107/S0108768103016598","","","0.71073","MoKα","","0.0921","0.0617","","","0.1756","0.1956","","","","","","1.143","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103982","3.857719","0.000007","3.857719","","3.857719","","90","","90","","90","","57.4106","0.0001","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- Na0.74 O3 W -","- Na0.74 O3 W -","- Na0.74 O3 W -","1","0.0208333","WS0005","Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.","Structures of Na~0.74~WO~3~","Acta Crystallographica Section B","2003","59","5","584","587","10.1107/S0108768103015738","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103983","5.44556","0.00002","5.445564","","3.85598","0.00003","90","","90","","90","","114.346","0.001","","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","","","","- Na0.74 O3 W -","- Na0.74 O3 W -","- Na1.48 O6 W2 -","2","0.125","WS0005","Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.","Structures of Na~0.74~WO~3~","Acta Crystallographica Section B","2003","59","5","584","587","10.1107/S0108768103015738","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103984","7.7019","0.00003","7.701902","","7.69267","0.00006","90","","90","","90","","456.324","0.004","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","","","- Na0.74 O3 W -","- Na0.74 O3 W -","- Na5.92 O24 W8 -","8","0.25","WS0005","Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.","Structures of Na~0.74~WO~3~","Acta Crystallographica Section B","2003","59","5","584","587","10.1107/S0108768103015738","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103985","7.693272","0.000017","7.693272","","7.693272","","90","","90","","90","","455.337","0.001","","","","","","","","","","","","3","I m -3","-I 2 2 3","204","","","","- Na0.74 O3 W -","- Na0.74 O3 W -","- Na5.92 O24 W8 -","8","0.166667","WS0005","Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.","Structures of Na~0.74~WO~3~","Acta Crystallographica Section B","2003","59","5","584","587","10.1107/S0108768103015738","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103986","8.8859","0.0013","14.594","0.002","8.0395","0.0011","90","","96.505","0.014","90","","1035.9","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.0819","0.0596","","","0.1802","0.2035","","","","","","1.121","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103987","8.8804","0.0014","14.593","0.003","8.0508","0.0014","90","","96.46","0.016","90","","1036.7","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H11.652 -","- C60 H46.608 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.0924","0.0676","","","0.2038","0.2382","","","","","","1.124","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103988","8.8789","0.0013","14.592","0.002","8.0602","0.0012","90","","96.48","0.016","90","","1037.6","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H11.472 -","- C60 H45.888 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.094","0.0691","","","0.2072","0.2383","","","","","","1.108","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103989","8.8738","0.0013","14.593","0.002","8.0674","0.0012","90","","96.465","0.015","90","","1038","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H11.232 -","- C60 H44.928 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1015","0.0713","","","0.2091","0.2453","","","","","","1.11","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103990","8.8718","0.0013","14.587","0.002","8.0776","0.0012","90","","96.489","0.015","90","","1038.6","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H11.016 -","- C60 H44.064 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1049","0.074","","","0.2271","0.2652","","","","","","1.146","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103991","8.8652","0.0013","14.573","0.002","8.0993","0.0013","90","","96.499","0.016","90","","1039.6","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H10.68 -","- C60 H42.72 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1158","0.0788","","","0.2462","0.2869","","","","","","1.106","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103992","8.8574","0.0016","14.556","0.003","8.1209","0.0015","90","","96.58","0.02","90","","1040.1","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H10.188 -","- C60 H40.752 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1365","0.0953","","","0.3024","0.3521","","","","","","1.214","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103993","8.847","0.0016","14.539","0.003","8.1361","0.0016","90","","96.67","0.02","90","","1039.4","0.4","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H9.852 -","- C60 H39.408 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1473","0.1035","","","0.3254","0.3749","","","","","","1.265","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103994","8.8359","0.0017","14.519","0.003","8.1512","0.0019","90","","96.74","0.02","90","","1038.5","0.4","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1497","0.1094","","","0.3376","0.3853","","","","","","1.337","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103995","8.83","0.002","14.486","0.004","8.169","0.002","90","","96.75","0.03","90","","1037.7","0.5","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1781","0.1305","","","0.3711","0.4246","","","","","","1.422","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103996","8.819","0.002","14.474","0.004","8.183","0.003","90","","96.84","0.03","90","","1037.1","0.5","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1839","0.1353","","","0.3909","0.4353","","","","","","1.436","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103997","9.765","0.0013","13.6035","0.0019","8.1177","0.001","90","","113.308","0.015","90","","990.3","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C30 H24 -","- C30 H24 -","- C60 H48 -","2","0.5","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1196","0.0784","","","0.206","0.2496","","","","","","1.071","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103998","7.765","0.002","11.59","0.002","13.172","0.002","90","0.002","90","0.002","90","0.002","1185.4","0.4","93","2","93","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0888","0.0489","","","0.1294","0.152","","","","","","1.022","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103999","7.79","0.001","11.604","0.001","13.185","0.001","90","0.002","90","0.002","90","0.002","1191.9","0.2","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0831","0.0455","","","0.1174","0.1344","","","","","","1.029","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104000","7.819","0.001","11.627","0.001","13.206","0.001","90","0.002","90","0.002","90","0.002","1200.6","0.2","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.1165","0.0545","","","0.1521","0.1914","","","","","","0.94","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104001","7.935","0.001","11.712","0.001","13.218","0.001","90","0.002","90","0.002","90","0.002","1228.4","0.2","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0894","0.0486","","","0.1259","0.1492","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104002","7.765","0.002","11.59","0.002","13.172","0.002","90","0.002","90","0.002","90","0.002","1185.4","0.4","93","2","93","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0829","0.0424","","","0.1087","0.1278","","","","","","1.043","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104003","7.79","0.001","11.604","0.002","13.185","0.002","90","0.002","90","0.002","90","0.002","1191.9","0.3","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0754","0.0379","","","0.0949","0.1084","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104004","7.819","0.001","11.627","0.001","13.206","0.001","90","0.002","90","0.002","90","0.002","1200.6","0.2","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.1157","0.0532","","","0.1647","0.2049","","","","","","1.023","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104005","7.864","0.001","11.662","0.001","13.218","0.001","90","0.002","90","0.002","90","0.002","1212.2","0.2","223","2","223","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.1529","0.0523","","","0.106","0.1433","","","","","","0.939","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104006","7.935","0.001","11.712","0.001","13.218","0.001","90","0.002","90","0.002","90","0.002","1228.4","0.2","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0861","0.0454","","","0.0977","0.1152","","","","","","1.022","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104007","7.864","0.001","11.662","0.001","13.218","0.001","90","0.002","90","0.002","90","0.002","1212.2","0.2","223","2","223","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.1561","0.0562","","","0.1339","0.1738","","","","","","1.008","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104008","10.0605","0.0004","3.7108","0.0003","11.9633","0.0006","90","","100.927","0.004","90","","438.52","0.05","95","1","95","1","","","","","","","","2","P 1 c 1","P -2yc","7","","","","- O13 V6 -","- O13 V6 -","- O26 V12 -","2","1","BM5002","Höwing, Jonas; Gustafsson, Torbjörn; Thomas, John O.","Low-temperature structure of V~6~O~13~","Acta Crystallographica Section B","2003","59","6","747","752","10.1107/S0108768103023437","","","0.71073","MoKα","","0.0335","0.0335","","0.0581","","0.0581","","","2.6","","","2.6","","","","has coordinates,has Fobs","190342","2020-10-21","18:00:00",""
"2104009","10.0543","0.0001","3.708","0.0001","11.9554","0.0001","90","","100.914","0.001","90","","437.652","0.013","95","2","95","2","","","","","","","","2","P 1 c 1","P -2yc","7","","","","- O13 V6 -","- O13 V6 -","- O26 V12 -","2","1","BM5002","Höwing, Jonas; Gustafsson, Torbjörn; Thomas, John O.","Low-temperature structure of V~6~O~13~","Acta Crystallographica Section B","2003","59","6","747","752","10.1107/S0108768103023437","","","0.71073","MoKα","","0.0779","0.0779","","","0.0826","0.0826","","","","0.58","0.58","0.58","","","","has coordinates,has Fobs","190342","2020-10-21","18:00:00",""
"2104010","7.3561","0.0002","9.5856","0.0002","10.1478","0.0003","65.203","0.002","72.699","0.003","77.099","0.003","616.16","0.03","20","2","20","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","BS5001","Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl","Acta Crystallographica Section B","2003","59","6","794","801","10.1107/S0108768103024984","","neutron","1.3102","neutron","","0.0361","0.0328","","","0.0842","0.0856","","","","","","1.157","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104011","7.5011","0.0002","9.7868","0.0003","10.2303","0.0003","64.14","0.003","71.682","0.003","75.516","0.003","635.93","0.04","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","BS5001","Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl","Acta Crystallographica Section B","2003","59","6","794","801","10.1107/S0108768103024984","","neutron","1.302","neutron","","0.0419","0.035","","","0.083","0.0875","","","","","","1.048","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104012","7.541","0.001","9.715","0.001","10.204","0.001","64.51","0.01","72.03","0.01","76.08","0.01","636.79","0.14","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","BS5001","Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl","Acta Crystallographica Section B","2003","59","6","794","801","10.1107/S0108768103024984","","neutron","","neutron","","0.1022","0.0524","","","0.1188","0.1249","","","","","","1.276","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104013","7.357","0.002","9.587","0.003","10.147","0.003","65.256","0.004","72.687","0.004","77.052","0.004","616.4","0.3","30","2","30","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","BS5001","Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl","Acta Crystallographica Section B","2003","59","6","794","801","10.1107/S0108768103024984","","","0.71073","MoKα","","0.0431","0.0339","","","0.0866","0.0889","","","","","","1.657","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104014","9.556","0.001","9.563","0.001","9.615","0.001","90","","103.58","0.01","90","","854.1","0.2","115","1","115","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","AlPO~4~-15","","","- Al2 H9 N O11 P2 -","- Al2 H9 N O11 P2 -","- Al8 H36 N4 O44 P8 -","4","1","CK0023","Aubert, Emmanuel; Porcher, Florence; Souhassou, Mohamed; Lecomte, Claude","Characterization of intra-framework and guest/host interactions in the AlPO~4~-15 molecular sieve by charge-density analysis","Acta Crystallographica, Section B: Structural Science","2003","59","6","687","700","10.1107/S0108768103017075","","","0.7107","MoKα","","0.0102","0.0102","","0.0066","","0.0066","","","1.652","","","1.652","","","","has coordinates","294027","2024-08-07","11:40:55",""
"2104015","3.8951","","3.8951","","7.9343","","90","","90","","90","","120.378","","293","","293","","","","","","","","","2","P 4/n","-P 4a","","","","","- Gd S1.82 -","- Gd S1.82 -","- Gd2 S3.64 -","2","","CK5000","Tamazyan, Rafael; van Smaalen, Sander; Vasilyeva, Inga Grigorevna; Arnold, Heinrich","Two-dimensionally modulated structure of the rare-earth polysulfide GdS~2{-~<i>x</i>} (<i>x</i> = 0.18 ≃13/72)","Acta Crystallographica Section B","2003","59","6","709","719","10.1107/S0108768103022213","","","0.71069","MoKα","","0.1577","0.0396","","","0.0608","0.0936","","","","","","0.73","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104016","9.03","0.002","4.338","0.001","12.511","0.003","90","","89.9","0.03","90","","490.1","0.2","293","","293","","","","","","","","","2","","","","","","","- Co Zn7.8 -","","","2","","SN5001","Lind, Hanna; Boström, Magnus; Petříček, Vaclav; Lidin, Sven","Structure of δ~1~-CoZn~7.8~, an example of a phason pinning‒unpinning transformation?","Acta Crystallographica Section B","2003","59","6","720","729","10.1107/S0108768103019694","","","0.71069","MoKα","","0.114","0.0624","","","0.0668","0.0687","","","","","","2.92","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104017","35.259","0.002","7.7634","0.0005","20.9373","0.0012","90","","118.715","0.007","90","","5026.3","0.6","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","doxazosin mesylate","4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]- 6,7-dimethoxyquinazoline methanesulfonate","","- C24 H29 N5 O8 S -","- C24 H29 N5 O8 S -","- C192 H232 N40 O64 S8 -","8","1","SX5006","Chernyshev, Vladimir V.; Machon, Denis; Fitch, Andrew N.; Zaitsev, Sergei A.; Yatsenko, Alexandr V.; Shmakov, Alexandr N.; Weber, Hans-Peter","Protonation site and hydrogen bonding in anhydrous and hydrated crystalline forms of doxazosin mesylate from powder data","Acta Crystallographica Section B","2003","59","6","787","793","10.1107/S0108768103022729","","","0.79985","synchrotron","","","","","","","","","","2.27","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104018","8.2956","0.0006","32.1542","0.0015","10.6473","0.0008","90","","107.372","0.007","90","","2710.5","0.3","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","doxazosin mesylate dihydrate","4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]- 6,7-dimethoxyquinazoline methanesulfonate dihydrate","","- C24 H33 N5 O10 S -","- C24 H33 N5 O10 S -","- C96 H132 N20 O40 S4 -","4","1","SX5006","Chernyshev, Vladimir V.; Machon, Denis; Fitch, Andrew N.; Zaitsev, Sergei A.; Yatsenko, Alexandr V.; Shmakov, Alexandr N.; Weber, Hans-Peter","Protonation site and hydrogen bonding in anhydrous and hydrated crystalline forms of doxazosin mesylate from powder data","Acta Crystallographica Section B","2003","59","6","787","793","10.1107/S0108768103022729","","","0.69999","synchrotron","","","","","","","","","","2.63","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104019","8.2699","0.00011","11.0102","0.0003","8.16917","0.00011","90","","90","","90","","743.83","0.02","295","","295","","","","","","","","","4","C m c m","-C 2c 2","63","Potasium bis(oxalato)borate","Potasium bis(oxalato)borate","","- C4 B K O8 -","- C4 B K O8 -","- C16 B4 K4 O32 -","4","0.25","TA5002","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structures of potassium, sodium and lithium bis(oxalato)borate salts from powder diffraction data","Acta Crystallographica Section B","2003","59","6","753","759","10.1107/S0108768103022602","","","1.54056","CuKα~1~","","","","","","","","","","2.45","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104020","8.12756","0.00008","10.3399","0.0002","7.82108","0.0001","90","","90","","90","","657.269","0.017","295","","295","","","","","","","","","4","C m c m","-C 2c 2","63","Sodium bis(oxalato)borate","Sodium bis(oxalato)borate","","- C4 B Na O8 -","- C4 B Na O8 -","- C16 B4 Na4 O32 -","4","0.25","TA5002","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structures of potassium, sodium and lithium bis(oxalato)borate salts from powder diffraction data","Acta Crystallographica Section B","2003","59","6","753","759","10.1107/S0108768103022602","","","1.54056","CuKα~1~","","","","","","","","","","3.26","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104021","6.3635","0.0004","7.5998","0.0003","13.1715","0.0009","90","","90","","90","","636.99","0.06","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Lithium bis(oxalato)borate","Lithium bis(oxalato)borate","","- C4 B Li O8 -","- C4 B Li O8 -","- C16 B4 Li4 O32 -","4","0.5","TA5002","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structures of potassium, sodium and lithium bis(oxalato)borate salts from powder diffraction data","Acta Crystallographica Section B","2003","59","6","753","759","10.1107/S0108768103022602","","","1.54056","CuKα~1~","","","","","","","","","","2.35","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104022","4.2499","0.0007","4.2024","0.0007","2.8039","0.0004","90","","90","","90","","50.077","0.014","","","","","","","","","","","","2","P n n m","-P 2 2n","58","","germanium dioxide","","- Ge O2 -","- Ge O2 -","- Ge2 O4 -","2","0.25","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104023","3.8072","0.0006","3.8072","0.0006","3.8072","0.0006","90","","90","","90","","55.184","0.015","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","platinum","","- Pt -","- Pt -","- Pt4 -","4","0.0208333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104024","4.0519","0.0006","5.0269","0.0006","4.5223","0.0006","90","","90","","90","","92.11","0.02","","","","","","","","","","","","2","P b c n","-P 2n 2ab","60","","germanium dioxide","","- Ge O2 -","- Ge O2 -","- Ge4 O8 -","4","0.5","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104025","2.86","0.0003","2.86","0.0003","2.86","0.0003","90","","90","","90","","23.394","0.004","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","sodium chloride","","- Cl Na -","- Cl Na -","- Cl Na -","1","0.0208333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104026","3.7381","0.0004","3.7381","0.0004","3.7381","0.0004","90","","90","","90","","52.234","0.01","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","platinum","","- Pt -","- Pt -","- Pt4 -","4","0.0208333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104027","4.3365","0.0015","4.3365","0.0015","4.3365","0.0015","90","","90","","90","","81.55","0.05","","","","","","","","","","","","2","P a -3","-P 2ac 2ab 3","205","","germanium dioxide","","- Ge O2 -","- Ge O2 -","- Ge4 O8 -","4","0.166667","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104028","2.6029","0.0016","2.6029","0.0016","4.162","0.009","90","","90","","120","","24.42","0.06","","","","","","","","","","","","1","P 63/m m c","-P 6c 2c","194","","rhenium","","- Re -","- Re -","- Re2 -","2","0.0833333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104029","3.647","0.001","3.647","0.001","3.647","0.001","90","","90","","90","","48.51","0.02","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","platinum","","- Pt -","- Pt -","- Pt4 -","4","0.0208333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104030","9.7","0.003","8.8833","0.0019","5.3059","0.0017","90","","106.75","0.02","90","","437.8","0.2","298","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0189","","","","0.0474","","","","","","1.067","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104031","9.702","0.003","8.8798","0.0017","5.3045","0.0015","90","","106.83","0.02","90","","437.4","0.2","260","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0178","","","","0.045","","","","","","1.146","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104032","9.703","0.003","8.8774","0.0017","5.3038","0.0015","90","","106.85","0.02","90","","437.2","0.2","240","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.018","","","","0.0437","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104033","9.705","0.003","8.8747","0.0017","5.3029","0.0015","90","","106.83","0.02","90","","437.2","0.2","220","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0174","","","","0.0428","","","","","","1.095","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104034","9.706","0.003","8.8746","0.0017","5.3027","0.0014","90","","106.83","0.02","90","","437.2","0.2","215","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0178","","","","0.042","","","","","","1.097","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104035","9.707","0.003","8.8735","0.0017","5.3023","0.0015","90","","106.82","0.02","90","","437.2","0.2","210","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0184","","","","0.044","","","","","","1.103","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104036","9.708","0.003","8.8718","0.0015","5.3014","0.0014","90","","106.83","0.02","90","","437","0.2","200","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0214","","","","0.0465","","","","","","1.21","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104037","5.3019","0.0016","6.5645","0.0019","6.589","0.002","84.83","0.02","77.69","0.02","77.71","0.02","218.68","0.12","190","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0279","","","","0.0551","","","","","","1.143","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104038","5.2998","0.0016","6.5521","0.0019","6.593","0.002","84.78","0.02","77.69","0.02","77.73","0.02","218.32","0.12","180","2","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0268","","","","0.067","","","","","","1.067","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104039","5.2989","0.0016","6.544","0.0019","6.596","0.002","84.74","0.02","77.7","0.02","77.74","0.02","218.12","0.12","170","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0269","","","","0.0519","","","","","","1.131","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104040","5.2993","0.0016","6.5396","0.0019","6.6","0.002","84.7","0.02","77.7","0.02","77.75","0.02","218.12","0.12","160","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0256","","","","0.0525","","","","","","1.098","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104041","5.2988","0.0018","6.538","0.002","6.602","0.002","84.66","0.03","77.7","0.03","77.76","0.03","218.11","0.12","150","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0287","","","","0.0624","","","","","","1.074","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104042","5.2977","0.0016","6.527","0.002","6.604","0.002","84.65","0.03","77.71","0.02","77.75","0.02","217.76","0.12","140","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0275","","","","0.0546","","","","","","1.16","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104043","5.2976","0.0016","6.523","0.002","6.607","0.002","84.63","0.03","77.72","0.02","77.75","0.02","217.73","0.12","130","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0263","","","","0.0534","","","","","","1.123","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104044","5.2976","0.0019","6.516","0.002","6.612","0.002","84.6","0.03","77.73","0.03","77.75","0.03","217.66","0.13","110","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0259","","","","0.0538","","","","","","1.092","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104045","5.2967","0.0019","6.51","0.002","6.615","0.002","84.59","0.03","77.73","0.03","77.76","0.03","217.53","0.13","100","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0285","","","","0.0728","","","","","","1.088","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104046","10.663","0.004","5.142","0.002","11.234","0.002","103.39","0.03","136.81","0.02","85.19","0.03","406.8","0.3","50","1","50","1","","","","","","","","3","P -1","-P 1","2","Malonic Acid","","","- C3 D4 O4 -","- C3 H4 O4 -","- C12 H16 O16 -","4","2","BK5069","McMullan, R. K.; Klooster, W. T.; Weber, H.-P.","Deuterated γ-malonic acid: its neutron crystal structure in relationship to other polymorphs of aliphatic dicarboxylic acids","Acta Crystallographica Section B","2008","64","2","230","239","10.1107/S0108768108000268","","neutron","1.1588","Neutron","","0.038","","","","","0.052","","","","","","1.53","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104047","10.675","0.001","5.152","0.001","11.238","0.001","103.35","0.01","136.68","0.01","85.07","0.01","409.45","0.13","56","1","56","1","","","","","","","","3","P -1","-P 1","2","Malonic Acid","","","- C3 D4 O4 -","- C3 D4 O4 -","- C12 D16 O16 -","4","2","BK5069","McMullan, R. K.; Klooster, W. T.; Weber, H.-P.","Deuterated γ-malonic acid: its neutron crystal structure in relationship to other polymorphs of aliphatic dicarboxylic acids","Acta Crystallographica Section B","2008","64","2","230","239","10.1107/S0108768108000268","","neutron","1.0411","Neutron","","0.036","","","","","0.049","","","","","","1.019","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104048","5.333","0.002","5.158","0.002","11.25","0.002","103.33","0.03","136.4","0.02","84.76","0.03","206.34","0.15","153","1","153","1","","","","","","","","3","P -1","-P 1","2","Malonic Acid","","","- C3 D4 O4 -","- C3 D4 O4 -","- C6 D8 O8 -","2","1","BK5069","McMullan, R. K.; Klooster, W. T.; Weber, H.-P.","Deuterated γ-malonic acid: its neutron crystal structure in relationship to other polymorphs of aliphatic dicarboxylic acids","Acta Crystallographica Section B","2008","64","2","230","239","10.1107/S0108768108000268","","neutron","1.1588","Neutron","","0.034","","","","","0.04","","","","","","1.043","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104049","4.991","0.0001","8.7145","0.0002","28.0411","0.0007","90","","90","","90","","1219.62","0.05","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-phenylalanine methyl ester","","- C12 H15 N O3 -","- C12 H15 N O3 -","- C48 H60 N4 O12 -","4","1","BM5052","Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna","Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester","Acta Crystallographica Section B","2008","64","2","223","229","10.1107/S010876810800219X","","","0.71073","MoKα","","0.0752","0.0419","","","0.0986","0.1161","","","","","","0.982","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104050","4.9488","0.0002","8.6359","0.0006","27.6622","0.001","90","","90","","90","","1182.21","0.1","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-phenylalanine methyl ester","","- C12 H15 N O3 -","- C12 H15 N O3 -","- C48 H60 N4 O12 -","4","1","BM5052","Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna","Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester","Acta Crystallographica Section B","2008","64","2","223","229","10.1107/S010876810800219X","","","0.71073","MoKα","","0.0506","0.0385","","","0.0908","0.0959","","","","","","1.036","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104051","7.1582","0.0001","7.1582","0.0001","47.5286","0.0006","90","","90","","90","","2435.36","0.06","293","2","293","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","N-Acetyl-L-phenylalanine methyl ester hemihydrate","","- C24 H32 N2 O7 -","- C24 H32 N2 O7 -","- C96 H128 N8 O28 -","4","0.5","BM5052","Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna","Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester","Acta Crystallographica Section B","2008","64","2","223","229","10.1107/S010876810800219X","","","0.71073","MoKα","","0.0673","0.0446","","","0.1102","0.1192","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104052","7.09","0.0001","7.09","0.0001","47.1426","0.0005","90","","90","","90","","2369.77","0.05","150","2","150","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","N-Acetyl-L-phenylalanine methyl ester hemihydrate","","- C24 H32 N2 O7 -","- C24 H32 N2 O7 -","- C96 H128 N8 O28 -","4","0.5","BM5052","Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna","Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester","Acta Crystallographica Section B","2008","64","2","223","229","10.1107/S010876810800219X","","","0.71073","MoKα","","0.0386","0.0346","","","0.0903","0.0931","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104053","7.8195","0.0009","11.2145","0.0014","3.9462","0.0005","90","","90","","90","","346.05","0.07","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Pr2 S5 Sn -","- Pr2 S5 Sn -","- Pr4 S10 Sn2 -","2","0.25","BS5058","Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.","Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides","Acta Crystallographica Section B","2008","64","2","172","176","10.1107/S0108768108004175","","","0.71073","MoKα","","0.0156","0.0131","","","0.0241","0.0245","","","","","","1.119","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104054","7.7721","0.0014","11.218","0.002","3.9272","0.0009","90","","90","","90","","342.4","0.12","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Nd2 S5 Sn -","- Nd2 S5 Sn -","- Nd4 S10 Sn2 -","2","0.25","BS5058","Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.","Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides","Acta Crystallographica Section B","2008","64","2","172","176","10.1107/S0108768108004175","","","0.71073","MoKα","","0.0267","0.0261","","","0.0663","0.0668","","","","","","1.093","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104055","7.733","0.0017","11.29","0.002","3.8217","0.0009","90","","90","","90","","333.66","0.12","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Gd2 S5 Sn -","- Gd2 S5 Sn -","- Gd4 S10 Sn2 -","2","0.25","BS5058","Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.","Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides","Acta Crystallographica Section B","2008","64","2","172","176","10.1107/S0108768108004175","","","0.71073","MoKα","","0.0276","0.0184","","","0.0253","0.0271","","","","","","0.869","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104056","7.717","0.002","11.246","0.0015","3.8056","0.0008","90","","90","","90","","330.27","0.12","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- S5 Sn Tb2 -","- S5 Sn Tb2 -","- S10 Sn2 Tb4 -","2","0.25","BS5058","Daszkiewicz, Marek; Gulay, Lubomir D.; Shemet, Vasylyna Ya.","Crystal architecture of <i>R</i>~2~SnS~5~ (<i>R</i> = Pr, Nd, Gd and Tb): crystal structure relationships in chalcogenides","Acta Crystallographica Section B","2008","64","2","172","176","10.1107/S0108768108004175","","","0.71073","MoKα","","0.0186","0.0155","","","0.0269","0.0276","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104057","5.42455","0.00013","11.952","0.0004","44.644","0.002","92.004","0.003","88.763","0.004","100.18","0.002","2846.8","0.17","250","","250","","","","","","","","","3","P -1","-P 1","2","β-2 SES","1,3-distearoyl-2-elaidoylglycerol","","- C57 H108 O6 -","- C57 H108 O6 -","- C114 H216 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","3.99","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104058","5.41671","0.00015","12.1288","0.0006","41.535","0.003","88.341","0.006","92.085","0.006","99.95","0.003","2685.2","0.2","250","","250","","","","","","","","","3","P -1","-P 1","2","β-2 PEP","1,3-dipalmitoyl-2-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C106 H200 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","3.03","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104059","5.4386","0.00005","12.18024","0.00015","41.596","0.0009","88.7263","0.0013","93.1027","0.0015","99.9736","0.001","2709.61","0.07","295","","295","","","","","","","","","3","P -1","-P 1","2","β-2 PSP","1,3-dipalmitoyl-2-stearoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C106 H204 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.699716","synchrotron","","","","","","","","","","3.64","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104060","5.4369","0.00011","11.8693","0.0004","44.737","0.002","92.09","0.003","88.668","0.004","100.286","0.002","2838.28","0.17","250","","295","","","","","","","","","3","P -1","-P 1","2","β-2 SSE","1,2-distearoyl-3-elaidoylglycerol","","- C57 H108 O6 -","- C57 H108 O6 -","- C114 H216 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","2.08","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104061","5.41167","0.00015","11.139","0.0003","46.455","0.004","91.487","0.006","94.851","0.006","96.754","0.003","2769.1","0.3","250","","250","","","","","","","","","3","P -1","-P 1","2","β-2 PSS","1-palmitoylglycerol-2,3-distearoyl","","- C55 H106 O6 -","- C55 H106 O6 -","- C110 H212 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","5.84","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104062","5.4368","0.0001","11.9241","0.0004","41.9311","0.0018","88.183","0.004","91.153","0.004","100.016","0.0018","2675.28","0.15","250","","250","","","","","","","","","3","P -1","-P 1","2","β-2 PPS","1,2-dipalmitoyl-3-stearoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C106 H204 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","1.25007","synchrotron","","","","","","","","","","4.26","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104063","5.4464","0.00012","12.1806","0.0006","41.9396","0.0017","89.89","0.006","91.675","0.006","100.441","0.002","2735.04","0.19","295","","295","","","","","","","","","3","P -1","-P 1","2","β-2 PPE","1,2-dipalmitoyl-3-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C106 H200 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","3.52","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104064","5.45706","0.00015","12.1401","0.0005","37.369","0.002","92.323","0.005","89.791","0.005","100.448","0.003","2432.6","0.18","295","","295","","","","","","","","","3","P -1","-P 1","2","β-2 MMP","1,2-dimeristoyl-3-palmitoylglycerol","","- C47 H90 O6 -","- C47 H90 O6 -","- C94 H180 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.79948","synchrotron","","","","","","","","","","3.82","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104065","5.44421","0.00006","11.4534","0.0002","36.6924","0.001","90.791","0.003","95.527","0.002","97.1768","0.0012","2258.69","0.08","316","","316","","","","","","","","","3","P -1","-P 1","2","β-2 LMM","1-lauroyl-2,3-dimeristoylglycerol","","- C43 H82 O6 -","- C43 H82 O6 -","- C86 H164 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","1.25007","synchrotron","","","","","","","","","","1.58","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104066","5.46035","0.00009","12.1468","0.0003","33.0451","0.0009","96.186","0.003","87.054","0.003","100.48","0.0018","2141.5","0.09","295","","295","","","","","","","","","3","P -1","-P 1","2","β-2 LLM","1,2-dilauroyl-3-meristoylglycerol","","- C41 H78 O6 -","- C41 H78 O6 -","- C82 H156 O12 -","2","1","DR5018","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols","Acta Crystallographica Section B","2008","64","2","240","248","10.1107/S0108768108004813","","","0.800001","synchrotron","","","","","","","","","","6.55","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104067","22.7149","0.0005","5.65579","0.00019","85.11","0.004","90","","90.204","0.013","90","","10934.1","0.7","293","","293","","","","","","","","","3","I 1 2 1","I 2y","5","[1-2]β'~1~-2 PEP","1,3-dipalmitoyl-2-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C424 H800 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.5406","CuKα","","","","","","","","","","4.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104068","22.2531","0.0003","5.6339","0.00014","85.263","0.004","90","","90.797","0.003","90","","10688.5","0.6","250","","250","","","","","","","","","3","I 1 2 1","I 2y","5","[1_2]β'~1~-2 PSP","1,3-dipalmitoyl-2-stearoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C424 H816 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","0.79948","synchrotron","","","","","","","","","","3.35","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104069","22.988","0.0014","5.6407","0.0005","86.265","0.007","90","","93.523","0.012","90","","11164.7","1.5","298","","297","","","","","","","","","3","I 1 2 1","I 2y","5","[2_3]β~1~'-2 PPE","1,2-dipalmitoyl-3-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C424 H800 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","3.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104070","22.7505","0.001","5.6498","0.0005","86.746","0.005","90","","93.968","0.011","90","","11123.2","1.3","297","","297","","","","","","","","","3","I 1 2 1","I 2y","5","[2-3]β'~1~-2 SPP","1-steraoyl-2,3-dipalmitoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C424 H816 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","2.78","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104071","22.6508","0.0006","5.6532","0.0003","89.462","0.004","90","","90.012","0.006","90","","11455.6","0.9","297","","297","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","[1_2]β~0~'-2 PSS","1-palmitoyl-2,3-disteraoylglycerol","","- C55 H106 O6 -","- C55 H106 O6 -","- C440 H848 O48 -","8","1","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","3.09","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104072","10.5381","0.0008","15.7519","0.0014","22.626","0.002","90","","90","","90","","3755.8","0.6","120","","120","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl- [1,3,2]-oxazaphospholidine2-oxide","","- C20 H26 N O2 P -","- C20 H26 N O2 P -","- C160 H208 N8 O16 P8 -","8","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.50606","synchrotron","","0.062","0.0515","","0.063","0.0517","0.0517","","","","","","0.9846","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104073","6.7231","0.0005","11.9766","0.0006","23.6865","0.0016","97.644","0.003","93.038","0.002","98.742","0.002","1863.1","0.2","120","","120","","","","","","","","","5","P -1","-P 1","2","","(2S,4S,5R)and(2R,4R,5S)-3-tert-butyl-2-ethyl-4,5- diphenyl-[1,3,2]-oxazaphospholidine2-oxide","","- C20 H26 N O2 P -","- C20 H26 N O2 P -","- C80 H104 N4 O8 P4 -","4","2","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.50606","synchrotron","","0.0703","0.0497","","0.0783","0.0533","0.0533","","","","","","1.0621","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104074","6.411","0.002","16.206","0.004","21.242","0.005","90","","99.51","0.02","90","","2176.6","1","293","","293","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(2S,4S,5R)-3-tert-butyl-2-[(1S)-1-?uoro-1-methyl- 2-oxo-propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2- oxide","","- C22 H27 F N O3 P -","- C22 H27 F N O3 P -","- C88 H108 F4 N4 O12 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.3243","0.1284","","0.3047","0.1439","0.1439","","","","","","1.0958","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104075","19.252","0.002","6.584","0.001","17.295","0.002","90","","101.73","0.02","90","","2146.4","0.5","293","","293","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(2R,4R,5S)-3-tert-butyl-2-[(1S)-1-fluoro-1-methyl- 2-oxo-propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2- oxide.","","- C22 H27 F N O3 P -","- C22 H27 F N O3 P -","- C88 H108 F4 N4 O12 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.3013","0.1129","","0.3198","0.1262","0.1262","","","","","","1.1832","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104076","12.109","0.003","14.047","0.003","13.206","0.006","90","","111.48","0.03","90","","2090.3","1.2","175","","175","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(2R,4R,5S)-3-tert-butyl-2-[(1R)-1-methyl-2-oxo- propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2-oxide","","- C22 H28 N O3 P -","- C22 H28 N O3 P -","- C88 H112 N4 O12 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.2123","0.0599","","0.134","0.0649","0.0649","","","","","","1.14","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104077","10.284","0.002","21.262","0.004","12.768","0.002","90","","119.04","0.02","90","","2440.8","0.9","175","","175","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(2R,4S,5R)-3-tert-butyl-2-benzyl-4,5-diphenyl- [1,3,2]-oxazaphospholidine2-oxide","","- C25 H28 N O2 P -","- C25 H28 N O2 P -","- C100 H112 N4 O8 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.239","0.0846","","0.2384","0.0913","0.0913","","","","","","1.1637","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104078","10.0104","0.0003","8.1056","0.0001","12.5372","0.0003","90","","109.717","0.005","90","","957.63","0.05","175","","175","","","","","","","","","5","P 1 21 1","P 2yb","4","","(2R,3S,5S)-3,5-diphenyl-2-(4-methoxyphenyl)- [1,4,2]-oxazaphosphorinane2-oxide","","- C22 H22 N O3 P -","- C22 H22 N O3 P -","- C44 H44 N2 O6 P2 -","2","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.0765","0.0484","","0.051","0.0456","0.0456","","","","","","1.109","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104079","5.6212","0.0006","25.714","0.002","13.561","0.002","90","","90","","90","","1960.2","0.4","175","","175","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(2S,3S,5S)-2,3,5-triphenyl-[1,4,2]-oxazaphosphorinane 2-oxide","","- C21 H20 N O2 P -","- C21 H20 N O2 P -","- C84 H80 N4 O8 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.3612","0.1305","","0.1825","0.1191","0.1191","","","","","","1.004","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104080","5.3914","0.0002","11.7559","0.0004","21.6032","0.0008","90","","90","","90","","1369.23","0.09","175","","175","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(2R,3S,5S)-3,5-diphenyl-[1,4,2]-oxazaphosphorinane 2-oxide.","","- C15 H16 N O2 P -","- C15 H16 N O2 P -","- C60 H64 N4 O8 P4 -","4","1","GP5020","van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.","Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes","Acta Crystallographica Section B","2008","64","2","196","205","10.1107/S0108768107061770","","","0.71073","MoKα","","0.109","0.0275","","0.044","0.0293","0.0293","","","","","","1.1073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104081","13.11563","0.00004","21.32201","0.00006","11.75591","0.00003","90","","113.99","0.0001","90","","3003.57","0.015","298","1","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-spiro(cycloheptane)-4-thiono-[5,6,7,8]-tetrahydro-(1H,4H)-3,1-cyclo- heptatiazine","","- C15 H23 N S2 -","- C15 H23 N S2 -","- C120 H184 N8 S16 -","8","2","KD5017","Avila, Edward E.; Mora, Asiloé J.; Delgado, Gerzon E.; Contreras, Ricardo R.; Fitch, Andrew N.; Brunelli, Michela","Molecular and crystalline structure of cycloheptanespiro-3'(4'<i>H</i>)-6',7',8',9'-tetrahydrocyclohexa[<i>b</i>][1,4]thiazole-2'(5'<i>H</i>)-thione from powder synchrotron X-ray diffraction data","Acta Crystallographica Section B","2008","64","2","217","222","10.1107/S0108768108000190","","","1.25248","Synchrotron","","","","","","","","","","2.51","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104082","5.99898","0.00007","10.37797","0.00019","14.8658","0.0003","90","","91.384","0.002","90","","925.23","0.03","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba3 Ca O9 Sb2 -","- Ba3 Ca O9 Sb2 -","- Ba12 Ca4 O36 Sb8 -","4","0.5","KD5019","Rowda, Budwy; Avdeev, Maxim; Lee, Peter L.; Henry, Paul F.; Ling, Chris D.","Structures of 6<i>H</i> perovskites Ba~3~CaSb~2~O~9~ and Ba~3~SrSb~2~O~9~ determined by synchrotron X-ray diffraction, neutron powder diffraction and <i>ab initio</i> calculations","Acta Crystallographica Section B","2008","64","2","154","159","10.1107/S0108768108005041","","","1.18228","synchrotron","","","","","","","","","","1.96","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104083","6.08467","0.00015","6.08608","0.00015","15.1934","0.0003","89.175","0.002","88.485","0.002","119.743","0.0011","488.1","0.02","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- Ba3 O9 Sb2 Sr -","- Ba3 O9 Sb2 Sr -","- Ba6 O18 Sb4 Sr2 -","2","1","KD5019","Rowda, Budwy; Avdeev, Maxim; Lee, Peter L.; Henry, Paul F.; Ling, Chris D.","Structures of 6<i>H</i> perovskites Ba~3~CaSb~2~O~9~ and Ba~3~SrSb~2~O~9~ determined by synchrotron X-ray diffraction, neutron powder diffraction and <i>ab initio</i> calculations","Acta Crystallographica Section B","2008","64","2","154","159","10.1107/S0108768108005041","","neutron","1.59725","neutron","","","","","","","","","","0.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104084","8.3661","0.0005","12.2534","0.0006","15.8692","0.0008","69.052","0.005","89.258","0.004","71.378","0.005","1430.29","0.15","295","1","295","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C56 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0475","0.0361","","","0.0943","0.1024","","","","","","0.988","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104085","8.3411","0.0007","12.2228","0.0011","15.8547","0.0019","69.022","0.01","89.222","0.008","71.433","0.008","1421.5","0.3","250","1","250","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C56 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0499","0.0351","","","0.0826","0.0893","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104086","8.293","0.0005","12.173","0.0008","15.7892","0.0014","68.837","0.007","89.261","0.006","71.456","0.006","1399.9","0.2","200","1","200","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C27.998 H28 Cl2 Pt S2 -","- C55.996 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0424","0.0343","","","0.084","0.0879","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104087","8.2603","0.0004","12.1587","0.0007","15.7688","0.001","68.644","0.005","89.262","0.005","71.368","0.005","1388.04","0.15","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C27.996 H28 Cl2 Pt S2 -","- C55.992 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0252","0.0203","","","0.0498","0.0515","","","","","","0.975","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104088","8.2487","0.0003","12.1346","0.0006","15.7583","0.001","68.528","0.006","89.499","0.004","71.565","0.004","1382.26","0.14","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C56 H56 Cl4 Pt2 S4 -","2","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0248","0.0214","","","0.0534","0.0545","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104089","28.6839","0.0011","15.5752","0.0006","12.7019","0.0005","90","","102.584","0.003","90","","5538.3","0.4","295","1","295","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0687","0.0456","","","0.1132","0.1256","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104090","28.5503","0.001","15.5016","0.0006","12.6508","0.0005","90","","102.56","0.003","90","","5464.9","0.4","250","1","250","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0493","0.0305","","","0.0738","0.0787","","","","","","0.986","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104091","28.4657","0.0009","15.4653","0.0006","12.6114","0.0005","90","","102.499","0.003","90","","5420.3","0.4","200","1","200","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0429","0.0297","","","0.0739","0.0781","","","","","","1.014","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104092","28.3708","0.0009","15.4372","0.0006","12.5812","0.0005","90","","102.432","0.003","90","","5380.9","0.3","150","1","150","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0346","0.0256","","","0.0623","0.0647","","","","","","1.056","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104093","28.3057","0.0008","15.3972","0.0006","12.5488","0.0005","90","","102.259","0.003","90","","5344.4","0.3","100","1","100","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","cis-dichlorobis(dibenzyl sulphido-κS)platinum(II)","","- C28 H28 Cl2 Pt S2 -","- C28 H28 Cl2 Pt S2 -","- C224 H224 Cl16 Pt8 S16 -","8","1","RY5016","Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K","Acta Crystallographica Section B","2008","64","2","187","195","10.1107/S0108768108005211","","","0.71073","MoKα","","0.0388","0.0316","","","0.0782","0.0812","","","","","","1.007","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104094","4.8395","","4.5531","","10.8583","","90","","98.124","","90","","236.859","","300","","293","","","","","","","","","3","X2/m","","","","","","- Ca2 Co2.496 O6.117 -","","","2","","SN5060","Muguerra, Hervé; Grebille, Dominique; Bourée, Françoise","Disordered misfit [Ca~2~CoO~3~][CoO~2~]~1.62~ structure revisited <i>via</i> a new intrinsic modulation","Acta Crystallographica Section B","2008","64","2","144","153","10.1107/S0108768108001213","","","0.71069","MoKα","","0.0629","0.0327","","","0.0294","0.0322","","","","","","1.66","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104095","5.5279","0.0002","5.2994","0.0002","11.7841","0.0001","90","","90","","91.1388","0.0005","345.142","0.018","273","","293","","","","","","","","","4","I2/b(\a\b0)00","","","KSm(MoO4)2","potassium samarium molybdenum oxide","","- K Mo2 O8 Sm -","- K Mo2 O8 Sm -","- K2 Mo4 O16 Sm2 -","2","","SN5063","Arakcheeva, Alla; Pattison, Philip; Chapuis, Gervais; Rossell, Marta; Filaretov, Andrey; Morozov, Vladimir; Van Tendeloo, Gustaaf","KSm(MoO~4~)~2~, an incommensurately modulated and partially disordered scheelite-like structure","Acta Crystallographica Section B","2008","64","2","160","171","10.1107/S0108768108001870","","","0.7114","synchrotron","","0.0139","0.0139","","","0.016","0.016","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104096","3.8466","0.0001","25.1521","0.0012","12.9802","0.0006","90","","92.545","0.003","90","","1254.6","0.09","120","2","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","2,2'-dihydroxy-4,4'-dimethoxybenzophenone","","","- C15 H14 O5 -","- C15 H14 O5 -","- C60 H56 O20 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0472","","","","0.1188","","","","","","0.992","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104097","16.8519","0.0006","8.0488","0.0003","14.306","0.0005","90","","104.639","0.0018","90","","1877.44","0.12","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4,4'-bis(diethylamino)benzophenone","","","- C21 H28 N2 O -","- C21 H28 N2 O -","- C84 H112 N8 O4 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0468","","","","0.1217","","","","","","1.009","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104098","24.4619","0.0009","7.3737","0.0002","12.3961","0.0004","90","","115.019","0.002","90","","2026.14","0.12","120","2","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","3,4-Dihydroxybenzophenone","","","- C13 H10 O3 -","- C13 H10 O3 -","- C104 H80 O24 -","8","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0475","","","","0.1139","","","","","","1.029","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104099","4.0462","0.0001","20.2165","0.0006","11.8058","0.0003","90","","90.929","0.002","90","","965.59","0.04","120","2","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","3-Hydroxybenzophenone","","","- C13 H10 O2 -","- C13 H10 O2 -","- C52 H40 O8 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0744","","","","0.216","","","","","","1.168","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104100","23.3058","0.0011","5.577","0.0002","8.2847","0.0004","90","","90","","90","","1076.82","0.08","120","2","","","","","","","","","","4","P c a 21","P 2c -2ac","29","4-Chloro-4'-hydroxybenzophenone","","","- C13 H9 Cl O2 -","- C13 H9 Cl O2 -","- C52 H36 Cl4 O8 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0381","","","","0.085","","","","","","1.04","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104101","7.8897","0.0003","9.5581","0.0004","16.1101","0.0005","90","","96.416","0.002","90","","1207.26","0.08","120","2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-Amino-2',5-dichlorobenzophenone","","","- C13 H9 Cl2 N O -","- C13 H9 Cl2 N O -","- C52 H36 Cl8 N4 O4 -","4","1","WS5060","Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla","Conformations of substituted benzophenones","Acta Crystallographica Section B","2008","64","2","206","216","10.1107/S0108768108000232","","","0.71073","MoKα","","","0.0403","","","","0.1027","","","","","","1.034","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104102","10.266","0.002","12.773","0.002","8.4459","0.0016","90","","112.86","0.02","90","","1020.5","0.4","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0584","0.0409","","","0.1054","0.1214","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104103","10.274","0.002","12.774","0.002","8.446","0.002","90","","112.99","0.03","90","","1020.4","0.4","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0589","0.042","","","0.1105","0.1239","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104104","10.285","0.002","12.791","0.002","8.4484","0.0018","90","","113.05","0.03","90","","1022.7","0.4","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0662","0.0479","","","0.1335","0.1477","","","","","","1.072","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104105","10.2848","0.0019","12.8104","0.0018","8.4443","0.0015","90","","113.05","0.02","90","","1023.7","0.3","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0785","0.0553","","","0.1621","0.1778","","","","","","1.133","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104106","10.2834","0.0016","12.8132","0.0015","8.4441","0.0012","90","","112.961","0.018","90","","1024.5","0.3","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0827","0.0601","","","0.1737","0.1864","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104107","10.2742","0.0015","12.8086","0.0015","8.45","0.0012","90","","112.999","0.017","90","","1023.6","0.3","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1042","0.06","","","0.1669","0.1945","","","","","","1.057","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104108","10.264","0.002","12.8929","0.0019","8.4043","0.0017","90","","112.34","0.02","90","","1028.7","0.4","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1135","0.076","","","0.2198","0.2434","","","","","","1.083","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104109","10.263","0.003","12.903","0.003","8.397","0.002","90","","112.26","0.03","90","","1029.1","0.5","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1327","0.0875","","","0.2551","0.2892","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104110","10.1383","0.0017","12.9555","0.0013","8.411","0.0012","90","","111.894","0.017","90","","1025.1","0.3","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1964","0.1149","","","0.3291","0.3908","","","","","","1.253","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104111","9.961","0.005","12.976","0.004","8.504","0.002","90","","111.86","0.04","90","","1020.1","0.7","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.1787","0.1207","","","0.3311","0.368","","","","","","1.16","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104112","9.8457","0.0013","12.9974","0.0013","8.5319","0.0011","90","","111.891","0.015","90","","1013.1","0.2","299","2","299","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 -","- C32 H24 -","- C64 H48 -","2","0.5","BK5072","Trzop, Elżbieta; Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal","Acta Crystallographica Section B","2008","64","3","375","382","10.1107/S0108768108009853","","","0.71073","MoKα","","0.0992","0.0552","","","0.1512","0.1775","","","","","","1.003","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104113","12.8559","0.0006","13.5462","0.0007","17.4215","0.0009","75.39","0.004","83.254","0.004","82.771","0.004","2900.9","0.3","120","2","120","2","","","","","","","","4","P 1","P 1","1","","bis(23-carboxy-24-nor-5beta-cholan-3alpha-yl)terephtalate","","- C66 H92 N2 O8 -","- C66 H92 N2 O8 -","- C132 H184 N4 O16 -","2","2","BK5073","Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław","Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments","Acta Crystallographica Section B","2008","64","3","383","392","10.1107/S0108768108006514","","","0.71073","MoKα","","0.1391","0.0777","","","0.1209","0.1464","","","","","","1.019","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104114","6.8044","0.0005","12.887","0.0009","17.0661","0.0011","94.431","0.006","97.935","0.006","97.341","0.005","1463.14","0.18","180","2","180","2","","","","","","","","4","P 1","P 1","1","","bis(23-carboxy-24-nor-5beta-cholan-3alpha-yl)terephtalate","","- C66 H92 N2 O8 -","- C66 H92 N2 O8 -","- C66 H92 N2 O8 -","1","1","BK5073","Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław","Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments","Acta Crystallographica Section B","2008","64","3","383","392","10.1107/S0108768108006514","","","0.71073","MoKα","","0.0863","0.0499","","","0.1073","0.1235","","","","","","0.927","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104115","31.731","0.006","7.727","0.002","11.017","0.002","90","","106.28","0.03","90","","2592.9","1","293","2","293","2","","","","","","","","3","C 1 2 1","C 2y","5","","bis(23-methoxycarbonyl-24-nor-5beta-cholan -3alpha-yl)terephtalate","","- C58 H86 O8 -","- C58 H86 O8 -","- C116 H172 O16 -","2","0.5","BK5073","Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław","Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments","Acta Crystallographica Section B","2008","64","3","383","392","10.1107/S0108768108006514","","","1.54178","CuKα","","0.2717","0.0459","","","0.0919","0.1372","","","","","","0.859","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104116","7.7755","0.0009","9.8697","0.0011","17.754","0.002","103.04","0.013","101.086","0.01","90.463","0.009","1300.7","0.3","130","2","130","2","","","","","","","","4","P 1","P 1","1","","bis(23-methoxycarbonyl-24-nor-5beta-cholan-3alpha-yl) piperazine 1,4-dicarboxylate","","- C56.5 H92 N2 O8.5 -","- C56.5 H92 N2 O8.5 -","- C56.5 H92 N2 O8.5 -","1","1","BK5073","Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław","Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments","Acta Crystallographica Section B","2008","64","3","383","392","10.1107/S0108768108006514","","","0.71073","MoKα","","0.1343","0.07","","","0.1326","0.1589","","","","","","0.984","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104117","8.9141","0.0018","10.448","0.002","12.291","0.003","78.688","0.004","81.562","0.004","72.798","0.003","1067.4","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","isocyanatobis(1,10-phenanthroline)copper(II) bromide","","- C25 H16 Br Cu N5 O -","- C25 H16 Br Cu N5 O -","- C50 H32 Br2 Cu2 N10 O2 -","2","1","BP5008","Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak","Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands","Acta Crystallographica Section B","2008","64","3","318","329","10.1107/S0108768108004151","","","0.71073","MoKα","","0.0514","0.0385","","","0.0873","0.0926","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104118","10.2373","0.0004","11.3628","0.0004","19.1037","0.0007","86.697","0.001","75.884","0.001","67.744","0.001","1993.07","0.13","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","azidobis(1,10-phenanthroline)copper(II) tetraphenylborate monohydrate","","- C48 H36 B Cu N7 O -","- C48 H36 B Cu N7 O -","- C96 H72 B2 Cu2 N14 O2 -","2","1","BP5008","Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak","Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands","Acta Crystallographica Section B","2008","64","3","318","329","10.1107/S0108768108004151","","","0.71073","MoKα","","0.1166","0.069","","","0.148","0.1818","","","","","","1.129","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104119","7.7515","0.0006","9.916","0.0008","15.275","0.0012","100.01","0.001","103.347","0.001","99.527","0.001","1098.78","0.15","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","azidobis(di-2-pyridylamine)copper(II) nitrate monohydrate","","- C20 H20 Cu N10 O4 -","- C20 H20 Cu N10 O4 -","- C40 H40 Cu2 N20 O8 -","2","1","BP5008","Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak","Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands","Acta Crystallographica Section B","2008","64","3","318","329","10.1107/S0108768108004151","","","0.71073","MoKα","","0.0432","0.0364","","","0.0883","0.0921","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104120","13.436","0.0005","8.388","0.0003","22.575","0.0005","90","","118.147","0.0019","90","","2243.35","0.13","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","azidobis(di-2-pyridylamine)copper(II) perchlorate","","- C20 H18 Cl Cu N9 O4 -","- C20 H18 Cl Cu N9 O4 -","- C80 H72 Cl4 Cu4 N36 O16 -","4","1","BP5008","Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak","Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands","Acta Crystallographica Section B","2008","64","3","318","329","10.1107/S0108768108004151","","","0.71073","MoKα","","0.0627","0.0446","","","0.1115","0.1254","","","","","","1.035","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104121","5.5133","0.0001","5.4759","0.0006","7.7585","0.0009","90","","90","","90","","234.23","0.04","298","","298","","","","","","","","","3","P b n m","-P 2c 2ab","62","Lanthanum Chromium trioxide","","","- Cr La O3 -","- Cr La O3 -","- Cr4 La4 O12 -","4","0.5","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0182","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104122","4.958","0.001","4.958","0.001","13.59","0.03","90","","90","","120","","289.3","0.6","298","","298","","","","","","","","","2","R -3 c","-R 3 2""c","167","Chromium Oxide","","","- Cr2 O3 -","- Cr6 O9 -","- Cr12 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0182","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2104123","5.5094","0.0009","5.474","0.0001","7.7536","0.0008","90","","90","","90","","233.84","0.05","298","","298","","","","","","","","","4","P b n m","-P 2c 2ab","62","Lanthanum Chromium Nickel trioxide","","","- Cr0.7 La Ni0.3 O3 -","- Cr0.7 La Ni0.3 O3 -","- Cr2.8 La4 Ni1.2 O12 -","4","0.5","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0179","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104124","5.518","0.0001","5.4735","0.0003","7.7529","0.0005","90","","90","","90","","234.16","0.02","298","","298","","","","","","","","","4","P b n m","-P 2c 2ab","62","Lanthanum Chromium Nickel trioxide","","","- Cr0.4 La Ni0.6 O3 -","- Cr0.4 La Ni0.6 O3 -","- Cr1.6 La4 Ni2.4 O12 -","4","0.5","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0162","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104125","5.5032","0.0002","5.4612","0.0006","7.7407","0.0007","90","","90","","90","","232.64","0.03","298","","298","","","","","","","","","4","P b n m","-P 2c 2ab","62","Lanthanum Chromium Nickel trioxide","","","- Cr0.3 La Ni0.7 O3 -","- Cr0.3 La Ni0.7 O3 -","- Cr1.2 La4 Ni2.8 O12 -","4","0.5","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0308","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104126","5.4831","0.0002","5.4831","0.0002","13.2091","0.0003","90","","90","","120","","343.919","0.019","298","","298","","","","","","","","","4","R -3 c","-R 3 2""c","167","Lanthanum Chromium Nickel trioxide","","","- Cr0.3 La Ni0.7 O3 -","- Cr0.9 La3 Ni2.1 O9 -","- Cr1.8 La6 Ni4.2 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0308","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104127","5.4809","0.0003","5.4809","0.0003","13.207","0.0005","90","","90","","120","","343.59","0.03","298","","298","","","","","","","","","4","R -3 c","-R 3 2""c","167","Lanthanum Chromium Nickel trioxide","","","- Cr0.2 La Ni0.8 O3 -","- Cr0.6 La3 Ni2.4 O9 -","- Cr1.2 La6 Ni4.8 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0195","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104128","5.4747","0.0006","5.4747","0.0006","13.199","0.0003","90","","90","","120","","342.6","0.05","298","","298","","","","","","","","","4","R -3 c","-R 3 2""c","167","Lanthanum Chromium Nickel trioxide","","","- Cr0.1 La Ni0.9 O3 -","- Cr0.3 La3 Ni2.7 O9 -","- Cr0.6 La6 Ni5.4 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0213","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104129","5.4561","0.0001","5.4561","0.0001","13.1432","0.0003","90","","90","","120","","338.841","0.012","298","","298","","","","","","","","","3","R -3 c","-R 3 2""c","167","Lanthanum Nickel trioxide","","","- La Ni O3 -","- La3 Ni3 O9 -","- La6 Ni6 O18 -","2","","BP5009","Yang, J.","Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data","Acta Crystallographica Section B","2008","64","3","281","286","10.1107/S0108768108005739","","","1.54176","CuKα","","","","","","","","","","0.0221","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104130","9.1295","0.0003","9.1295","0.0003","9.1295","0.0003","90","","90","","90","","760.92","0.04","297","2","297","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","ammonium trifluorotrioxomolybdate(VI)","ammonium trifluorotrioxomolybdate(VI)","","- F3 H12 Mo N3 O3 -","- F2.94 H11.96 Mo0.96 N2.96 O2.94 -","- F11.76 H47.84 Mo3.84 N11.84 O11.76 -","4","0.0208333","BP5011","Udovenko, A. A.; Laptash, N. M.","Orientational disorder in crystals of (NH~4~)~3~MoO~3~F~3~ and (NH~4~)~3~WO~3~F~3~","Acta Crystallographica Section B","2008","64","3","305","311","10.1107/S0108768108010288","","","0.71073","MoKα","","0.018","0.0174","","","0.0518","0.0526","","","","","","1.243","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104131","9.1563","0.0003","9.1563","0.0003","9.1563","0.0003","90","","90","","90","","767.64","0.04","297","2","297","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","ammonium trifluorotrioxotungstate(VI)","ammonium trifluorotrioxotungstate(VI)","","- F3 H12 N3 O3 W -","- F2.94 H11.96 N2.96 O2.94 W0.96 -","- F11.76 H47.84 N11.84 O11.76 W3.84 -","4","0.0208333","BP5011","Udovenko, A. A.; Laptash, N. M.","Orientational disorder in crystals of (NH~4~)~3~MoO~3~F~3~ and (NH~4~)~3~WO~3~F~3~","Acta Crystallographica Section B","2008","64","3","305","311","10.1107/S0108768108010288","","","0.71073","MoKα","","0.009","0.009","","","0.0186","0.0186","","","","","","1.197","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104132","4.633","0.005","8.4","0.001","6.577","0.003","90","","100.37","0.06","90","","251.8","0.3","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","epoxide or oxirane","","","- C2 H4 O -","- C2 H4 O -","- C8 H16 O4 -","4","1","BS5059","Grabowsky, Simon; Weber, Manuela; Buschmann, Jürgen; Luger, Peter","Experimental electron density study of ethylene oxide at 100K","Acta Crystallographica Section B","2008","64","3","397","400","10.1107/S0108768108010197","","","0.71068","MoKα","","0.056","0.03","","","","0.046","","","","","","1.327","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104133","3.9208","0.0002","6.7547","0.0004","4.0945","0.0002","90","","89.811","0.004","90","","108.437","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.188 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0588","0.0566","","","0.0304","0.0304","","","3.99","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104134","3.9206","0.0002","6.7543","0.0004","4.09383","0.00019","90","","89.813","0.004","90","","108.408","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.188 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.054","0.0531","","","0.0304","0.0304","","","3.85","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104135","3.9203","0.00018","6.7532","0.0003","4.09406","0.00016","90","","89.813","0.003","90","","108.388","0.008","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.186 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0481","0.0477","","","0.0269","0.0269","","","3.88","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104136","3.9198","0.0002","6.7518","0.0004","4.0941","0.0002","90","","89.813","0.004","90","","108.353","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.182 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0625","0.0612","","","0.0362","0.0362","","","4.01","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104137","3.9183","0.0002","6.7475","0.0004","4.0932","0.0002","90","","89.813","0.004","90","","108.218","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.171 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0621","0.0594","","","0.0366","0.0367","","","4.14","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104138","3.9142","0.0002","6.7363","0.0004","4.0917","0.0002","90","","89.81","0.004","90","","107.886","0.01","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.14 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0615","0.0544","","","0.0362","0.0362","","","4.15","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104139","3.9117","0.0002","6.7296","0.0003","4.09129","0.00019","90","","89.805","0.004","90","","107.699","0.009","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.125 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0623","0.0579","","","0.0307","0.0308","","","3.97","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104140","3.9113","0.0003","6.729","0.0005","4.0912","0.0002","90","","89.805","0.005","90","","107.676","0.013","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3.122 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0611","0.0558","","","0.0317","0.0318","","","3.79","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104141","3.8901","0.001","6.6544","0.0011","4.098","0.0008","90","","89.74","0.02","90","","106.08","0.04","295","","295","","","","","","","","","2","X2/m(\a0\g)0s","","","","","","- Er2 Ge3 -","","","2","","CK5030","Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard","Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)","Acta Crystallographica Section B","2008","64","3","272","280","10.1107/S0108768108005119","","","1.54178","CuKα","","0.0611","0.0558","","","0.0317","0.0318","","","3.79","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104142","3.82123","0.00002","3.82123","0.00002","22.96371","0.00012","90","","90","","90","","335.311","0.003","298.7","","298.7","","","","","","","","","4","I 4/m m m","-I 4 2","139","samarium titanium oxysulfide","samarium titanium oxysulfide","","- O9.84 S4 Sm4 Ti4 -","- O9.84 S4 Sm4 Ti4 -","- O9.84 S4 Sm4 Ti4 -","1","0.03125","OG5028","Yashima, Masatomo; Ogisu, Kiyonori; Domen, Kazunari","Structure and electron density of oxysulfide Sm~2~Ti~2~S~2~O~4.9~, a visible-light-responsive photocatalyst","Acta Crystallographica Section B","2008","64","3","291","298","10.1107/S0108768108007532","","","1.20643","synchrotron","","","","","","","","","","1.56","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104143","4.8462","0.0019","13.901","0.006","16.316","0.007","90","","90","","90","","1099.2","0.8","20","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Thymidine","","","- C10 H14 N2 O5 -","- C10 H14 N2 O5 -","- C40 H56 N8 O20 -","4","1","SN5064","Hübschle, Christian B.; Dittrich, Birger; Grabowsky, Simon; Messerschmidt, Marc; Luger, Peter","Comparative experimental electron density and electron localization function study of thymidine based on 20K X-ray diffraction data","Acta Crystallographica Section B","2008","64","3","363","374","10.1107/S0108768108005776","","","0.7107","MoKα","","0.019","0.016","","","","0.019","","","","","","0.936","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104144","11.3021","0.0007","6.4657","0.0004","5.0435","0.0003","90","","90","","90","","368.56","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.17 Co0.83 Ge O4 -","- Ca1.17 Co0.83 Ge O4 -","- Ca4.68 Co3.32 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0286","","","","0.0696","","","","","","1.359","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104145","11.3919","0.0007","6.78","0.0004","5.2424","0.0003","90","","90","","90","","404.91","0.04","293","2","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Ge O4 -","- Ca2 Ge O4 -","- Ca8 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0187","","","","0.0418","","","","","","1.254","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104146","11.3919","0.0007","6.78","0.0004","5.2424","0.0003","90","","90","","90","","404.91","0.04","295","2","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Ge O4 -","- Ca1.99 Ge O4 -","- Ca7.96 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0178","","","","0.0441","","","","","","1.243","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104147","11.326","0.0007","6.5604","0.0004","5.1069","0.0003","90","","90","","90","","379.46","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.14 Ge Mn0.86 O4 -","- Ca1.14 Ge Mn0.86 O4 -","- Ca4.56 Ge4 Mn3.44 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0234","","","","0.0578","","","","","","1.159","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104148","11.3256","0.0007","6.5643","0.0004","5.1098","0.0003","90","","90","","90","","379.89","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.17 Ge Mn0.83 O4 -","- Ca1.17 Ge Mn0.83 O4 -","- Ca4.68 Ge4 Mn3.32 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.021","","","","0.0495","","","","","","1.218","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104149","11.2916","0.0007","6.4405","0.0004","5.0251","0.0003","90","","90","","90","","365.44","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.16 Ge Mg0.83 O4 -","- Ca1.16 Ge Mg0.84 O4 -","- Ca4.64 Ge4 Mg3.36 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0223","","","","0.0512","","","","","","1.218","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104150","11.2923","0.0007","6.4369","0.0004","5.0246","0.0003","90","","90","","90","","365.23","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.11 Co0.89 Ge O4 -","- Ca1.11 Co0.89 Ge O4 -","- Ca4.44 Co3.56 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0199","","","","0.047","","","","","","1.146","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104151","11.2873","0.0007","6.4369","0.0004","5.0245","0.0003","90","","90","","90","","365.06","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.11 Co0.89 Ge O4 -","- Ca1.11 Co0.89 Ge O4 -","- Ca4.44 Co3.56 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.021","","","","0.0489","","","","","","1.197","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104152","11.3391","0.0007","6.6035","0.0004","5.1326","0.0003","90","","90","","90","","384.32","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.31 Ge Mn0.69 O4 -","- Ca1.31 Ge Mn0.69 O4 -","- Ca5.24 Ge4 Mn2.76 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0204","","","","0.0454","","","","","","1.243","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104153","11.2882","0.0007","6.4309","0.0004","5.0223","0.0003","90","","90","","90","","364.59","0.04","295","2","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ca1.07 Ge Mg0.93 O4 -","- Ca1.07 Ge Mg0.93 O4 -","- Ca4.28 Ge4 Mg3.72 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0259","","","","0.0536","","","","","","1.16","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104154","11.3923","0.0008","6.7854","0.0008","5.2388","0.0004","90","","90","","90","","404.97","0.06","295","2","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Ge O4 -","- Ca1.999 Ge O4 -","- Ca7.996 Ge4 O16 -","4","0.5","WS5059","Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Lottermoser, Werner","On the crystal chemistry of olivine-type germanate compounds, Ca~1+<i>x~</i><i>M</i>~1{-~<i>x</i>}GeO~4~ (<i>M</i>^2+^ = Ca, Mg, Co, Mn)","Acta Crystallographica Section B","2008","64","3","261","271","10.1107/S0108768108010434","","","0.71073","MoKα","","","0.0241","","","","0.0632","","","","","","1.205","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104155","7.35565","0.00017","8.15934","0.00011","4.53932","0.00011","90","","90","","90","","272.437","0.01","5","","","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","germane","perdeuterogermane","","- D4 Ge -","- D4 Ge -","- D16 Ge4 -","4","1","WS5063","Maley, Iain J.; Brown, Daniel H.; Ibberson, Richard M.; Pulham, Colin R.","Solid-state structures of the covalent hydrides germane and stannane","Acta Crystallographica Section B","2008","64","3","312","317","10.1107/S0108768108010379","","neutron","","time-of-flightneutron","","","","","","","","","","1.6","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104156","8.87431","0.00014","4.54743","0.00007","8.75705","0.00012","90","","119.288","0.001","90","","308.219","0.009","5","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","stannane","perdeuterostannane","","- D4 Sn -","- D4 Sn -","- D16 Sn4 -","4","0.5","WS5063","Maley, Iain J.; Brown, Daniel H.; Ibberson, Richard M.; Pulham, Colin R.","Solid-state structures of the covalent hydrides germane and stannane","Acta Crystallographica Section B","2008","64","3","312","317","10.1107/S0108768108010379","","neutron","","time-of-flightneutron","","","","","","","","","","2.03","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104157","21.1698","0.0018","21.1698","0.0018","16.059","0.003","90","","90","","90","","7197","1.6","100","2","100","2","","","","","","","","4","I 41","I 4bw","80","Octakis(trivinylsilyl)octasilicate","","","- C48 H72 O20 Si16 -","- C48 H72 O20 Si16 -","- C192 H288 O80 Si64 -","4","0.5","WS5065","Slebodnick, Carla; Angel, Ross J.; Hanson, Brian E.; Agaskar, Pradyot A.; Soler, Tatiana; Falvello, Larry R.","Disorder and pseudo-symmetry in octakis(trivinylsilyl)octasilicate","Acta Crystallographica Section B","2008","64","3","330","337","10.1107/S0108768108010227","","","0.71073","MoKα","","0.1067","0.0597","","","0.1168","0.1367","","","","","","0.963","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104158","15.004","0.0006","15.004","0.0006","7.9872","0.0005","90","","90","","90","","1798.08","0.15","100","2","100","2","","","","","","","","4","I 4","I 4","79","Octakis(trivinylsilyl)octasilicate","","","- C48 H72 O20 Si16 -","- C48 H72 O20 Si16 -","- C48 H72 O20 Si16 -","1","0.125","WS5065","Slebodnick, Carla; Angel, Ross J.; Hanson, Brian E.; Agaskar, Pradyot A.; Soler, Tatiana; Falvello, Larry R.","Disorder and pseudo-symmetry in octakis(trivinylsilyl)octasilicate","Acta Crystallographica Section B","2008","64","3","330","337","10.1107/S0108768108010227","","","0.71073","MoKα","","0.0618","0.0614","","","0.1518","0.152","","","","","","1.232","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104159","16.023","0.003","7.7678","0.0018","5.1004","0.0013","90","","90","","90","","634.8","0.2","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1548","0.1045","","0.2631","0.2355","0.2631","","","","","","1.0463","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104160","15.992","0.002","7.7558","0.0012","5.0941","0.0009","90","","90","","90","","631.83","0.17","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1843","0.1483","","0.284","0.2568","0.284","","","","","","1.1595","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104161","15.879","0.006","7.705","0.003","5.084","0.002","90","","90","","90","","622","0.4","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1827","0.1147","","0.2489","0.2115","0.2489","","","","","","1.0373","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104162","15.679","0.011","7.628","0.006","5.023","0.005","90","","90","","90","","600.7","0.9","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1541","0.1073","","0.2431","0.2232","0.2431","","","","","","1.0409","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104163","15.45","0.008","7.55","0.006","4.972","0.005","90","","90","","90","","580","0.8","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1119","0.0773","","0.1776","0.1639","0.1776","","","","","","1.0206","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104164","15.328","0.007","7.497","0.005","4.941","0.004","90","","90","","90","","567.8","0.6","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1362","0.0909","","0.1881","0.181","0.1881","","","","","","1.093","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104165","15.191","0.008","7.455","0.005","4.882","0.004","90","","90","","90","","552.9","0.7","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","BM5054","Lozano-Casal, P.; Allan, D. R.; Parsons, S.","High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa","Acta Crystallographica Section B","2008","64","4","466","475","10.1107/S010876810801793X","","","0.71073","MoKα","","0.1658","0.1143","","0.1827","0.1707","0.1827","","","","","","1.0975","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104166","7.2155","0.0015","6.2725","0.0012","10.828","0.002","90","","90","","90","","490.07","0.17","130","2","130","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C4 H4 N2 O2 -","- C4 H4 N2 O2 -","- C16 H16 N8 O8 -","4","0.5","BS5062","Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek","Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles","Acta Crystallographica Section B","2008","64","4","497","503","10.1107/S0108768108018272","","","0.71073","MoKα","","0.0582","0.0416","","","0.0995","0.1178","","","","","","1.133","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104167","12.451","0.0004","8.5089","0.0003","18.0764","0.0005","90","","90","","90","","1915.09","0.11","130","2","130","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C8 H8 N2 O4 -","- C8 H8 N2 O4 -","- C64 H64 N16 O32 -","8","1","BS5062","Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek","Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles","Acta Crystallographica Section B","2008","64","4","497","503","10.1107/S0108768108018272","","","0.71073","MoKα","","0.0413","0.0286","","","0.0704","0.078","","","","","","1.085","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104168","5.784","0.0014","7.3241","0.0018","10.229","0.003","106.26","0.02","105.3","0.02","96.55","0.02","392.9","0.19","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H12 N2 O4 -","- C18 H12 N2 O4 -","- C18 H12 N2 O4 -","1","0.5","BS5062","Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek","Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles","Acta Crystallographica Section B","2008","64","4","497","503","10.1107/S0108768108018272","","","0.71073","MoKα","","0.0931","0.0412","","","0.0959","0.1126","","","","","","0.865","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104169","8.6112","0.0003","9.8185","0.0003","11.7898","0.0003","90","","90","","90","","996.82","0.05","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C8 H8 N2 O4 -","- C8 H8 N2 O4 -","- C32 H32 N8 O16 -","4","1","BS5062","Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek","Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles","Acta Crystallographica Section B","2008","64","4","497","503","10.1107/S0108768108018272","","","0.71073","MoKα","","0.0394","0.0346","","","0.0927","0.0989","","","","","","1.061","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104170","5.857","0.004","3.361","0.003","6.355","0.005","90","","107.96","0.05","90","","119","0.17","293","","293","","","","","","","","","4","C2/m(0\b0)s0","","","","","","- Al0.256 In1.044 O3.35 Ti0.7 -","- Al0.256 In1.044 O3.3502 Ti0.7 -","- Al0.512 In2.088 O6.7004 Ti1.4 -","2","","CK5031","Bereciartua, P. J.; Zuñiga, F. J.; Breczewski, T.","Incommensurate structure of InAl~1{-~<i>x</i>}Ti~<i>x~</i>O~3+<i>x~/2</i> [<i>x</i> = 0.701(1)]: comparison between modulated and composite models","Acta Crystallographica Section B","2008","64","4","405","416","10.1107/S0108768108012317","","","0.71073","MoKα","","0.0539","0.0315","","","0.0462","0.0587","","","","","","1.49","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104171","5.857","0.004","3.361","0.003","6.355","0.005","90","","107.96","0.05","90","","119","0.17","293","","293","","","","","","","","","4","C2/m(0\b0)s0","","","","","","- Al0.253 In1.046 O3.35 Ti0.701 -","- Al0.255 In1.044 O4 Ti0.701 -","- Al0.51 In2.088 O8 Ti1.402 -","2","","CK5031","Bereciartua, P. J.; Zuñiga, F. J.; Breczewski, T.","Incommensurate structure of InAl~1{-~<i>x</i>}Ti~<i>x~</i>O~3+<i>x~/2</i> [<i>x</i> = 0.701(1)]: comparison between modulated and composite models","Acta Crystallographica Section B","2008","64","4","405","416","10.1107/S0108768108012317","","","0.71073","MoKα","","0.0564","0.0322","","","0.047","0.0603","","","","","","1.53","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104172","11.554","0.002","12.621","0.003","22.763","0.005","83.87","0.03","84.81","0.03","63.86","0.03","2959.3","1.3","100","1","100","1","","","","","","","","6","P -1","-P 1","2","N-methylpiperidine betaine hemihexafluorosilicate hydrate","N-carboxymethyl-N-methylpiperidinium hemihexafluorosilicate hydrate","","- C16 H33 F3 N2 O5 Si0.5 -","- C16 H32.3333 F3 N2 O5 Si0.5 -","- C96 H194 F18 N12 O30 Si3 -","6","3","RY5019","Thaimattam, Ram; Szafran, Miroslaw; Dega-Szafran, Zofia; Jaskolski, Mariusz","Conformational richness and multiple <i>Z</i>' in salt co-crystal of <i>N</i>-methylpiperidine betaine with <i>N</i>-methylpiperidine betaine hexafluorosilicate","Acta Crystallographica Section B","2008","64","4","483","490","10.1107/S0108768108011476","","","0.71073","MoKα","","0.0981","0.0557","","","0.1201","0.1383","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104173","5.2699","0.0005","14.6984","0.0015","5.4196","0.0005","90","","90","","90","","419.8","0.07","1090","10","1090","10","","","","","","","","3","Imma(00\g)s00","","","","","","- Al2 Ca2 O5 -","- Al2 Ca2 O5 -","- Al8 Ca8 O20 -","4","","SN5068","Lazic, Biljana; Krüger, Hannes; Kahlenberg, Volker; Konzett, Jürgen; Kaindl, Reinhard","Incommensurate structure of Ca~2~Al~2~O~5~ at high temperatures ‒ structure investigation and Raman spectroscopy","Acta Crystallographica Section B","2008","64","4","417","425","10.1107/S0108768108016029","","","0.71073","MoKα","","0.0695","0.0546","","","0.0659","0.0677","","","","","","3.52","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104174","5.932","0.004","8.259","0.005","8.598","0.005","90","","93.64","0.05","90","","420.4","0.5","296","","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","","3-amino-1-propanol","","- C3 H9 N O -","- C3 H9 N O -","- C12 H36 N4 O4 -","4","1","SO5013","Gajda, Roman; Katrusiak, Andrzej","Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules","Acta Crystallographica Section B","2008","64","4","476","482","10.1107/S0108768108012779","","","0.71073","MoKα","","0.0404","0.0388","","","0.108","0.1103","","","","","","1.131","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104175","5.853","0.005","8.123","0.01","8.428","0.003","90","","91.99","0.05","90","","400.5","0.6","296","","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","","3-amino-1-propanol","","- C3 H9 N O -","- C3 H9 N O -","- C12 H36 N4 O4 -","4","1","SO5013","Gajda, Roman; Katrusiak, Andrzej","Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules","Acta Crystallographica Section B","2008","64","4","476","482","10.1107/S0108768108012779","","","0.71073","MoKα","","0.0493","0.0439","","","0.1157","0.1217","","","","","","1.091","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104176","5.8288","0.0019","8.052","0.005","8.343","0.003","90","","91.67","0.03","90","","391.4","0.3","296","","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","","3-amino-1-propanol","","- C3 H9 N O -","- C3 H9 N O -","- C12 H36 N4 O4 -","4","1","SO5013","Gajda, Roman; Katrusiak, Andrzej","Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules","Acta Crystallographica Section B","2008","64","4","476","482","10.1107/S0108768108012779","","","0.71073","MoKα","","0.0314","0.0293","","","0.0874","0.0908","","","","","","1.234","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104177","6.453","0.002","11.678","0.004","13.396","0.004","90","","101.378","0.006","90","","989.7","0.5","193","","193","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","cis-1,4-cyclohexane-1,4-diol-trans-1,4-cyclohexane-1,4-diol (2/1)","","- C18 H36 O6 -","- C18 H36 O6 -","- C36 H72 O12 -","2","0.5","BK5075","Loehlin, James H.; Lee, Michelle; Woo, Christina M.","Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol","Acta Crystallographica Section B","2008","64","5","583","588","10.1107/S0108768108019460","","","0.71073","MoKα","","0.0726","0.048","","0.2322","0.1188","0.1188","","","","","","1.0241","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104178","6.5263","0.0003","11.527","0.001","14.2082","0.0003","90","","100.123","0.006","90","","1052.22","0.11","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,4-cyclohexane-1,4-diol (mixed isomers, disordered)","","- C18 H36 O6 -","- C18 H36 O6 -","- C36 H72 O12 -","2","0.5","BK5075","Loehlin, James H.; Lee, Michelle; Woo, Christina M.","Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol","Acta Crystallographica Section B","2008","64","5","583","588","10.1107/S0108768108019460","","","0.71073","MoKα","","0.1584","0.0684","","0.1721","0.1495","0.1495","","","","","","0.9069","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104179","10.6661","0.0012","7.7279","0.0009","14.359","0.002","90","","100.071","0.007","90","","1165.3","0.3","120","2","120","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","N^4^-Methyl-N^4^-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine","","- C12 H12 N6 -","- C12 H12 N6 -","- C48 H48 N24 -","4","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1023","0.0564","","","0.1313","0.1692","","","","","","1.104","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104180","11.2407","0.001","7.3654","0.0005","15.8178","0.0012","90","","106.005","0.007","90","","1258.83","0.18","120","2","120","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","N^4^-(Cyclohexyl)-N^4^-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine","","- C12 H18 N6 -","- C12 H18 N6 -","- C48 H72 N24 -","4","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1267","0.0612","","","0.1154","0.1421","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104181","11.196","0.0008","8.504","0.0008","13.3815","0.0012","90","","120.674","0.005","90","","1095.8","0.17","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N^4^-(3-Chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine","","- C11 H9 Cl N6 -","- C11 H9 Cl N6 -","- C44 H36 Cl4 N24 -","4","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.134","0.0604","","","0.1424","0.183","","","","","","1.063","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104182","7.0297","0.0009","13.859","0.003","25.766","0.006","90","","90","","90","","2510.2","0.9","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2-[4-(6-Amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol","","- C11 H17 N7 O -","- C11 H17 N7 O -","- C88 H136 N56 O8 -","8","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1593","0.0705","","","0.1697","0.2239","","","","","","1.006","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104183","16.5577","0.0012","8.6833","0.0003","18.464","0.0013","90","","90","","90","","2654.7","0.3","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","N^4^-Methyl-N^4^-(4-phenylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine monohydrate","","- C13 H16 N6 O -","- C13 H16 N6 O -","- C104 H128 N48 O8 -","8","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.0796","0.0465","","","0.1034","0.1219","","","","","","1.092","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104184","17.642","0.003","18.278","0.003","8.3034","0.0018","90","","103.512","0.017","90","","2603.4","0.9","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","N^4^-Ethyl-N^4^-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine hemihydrate","","- C13 H15 N6 O0.5 -","- C13 H15 N6 O0.5 -","- C104 H120 N48 O4 -","8","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1021","0.0523","","","0.1266","0.1593","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104185","8.9516","0.0005","12.0627","0.0007","12.9053","0.0007","91.612","0.004","92.065","0.003","95.259","0.005","1386.06","0.14","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","N^4^-(4-Methoxyphenyl)-N^4^-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine hemihydrate","","- C13 H15 N6 O1.5 -","- C13 H15 N6 O1.5 -","- C52 H60 N24 O6 -","4","2","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.0786","0.046","","","0.09","0.1036","","","","","","1.11","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104186","10.188","0.0011","9.5136","0.001","33.695","0.004","90","","93.131","0.007","90","","3261","0.6","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N^4^-Benzyl-N^4^-phenylyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine monohydrate","","- C18 H18 N6 O -","- C18 H18 N6 O -","- C144 H144 N48 O8 -","8","2","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1525","0.0678","","","0.1679","0.22","","","","","","1.044","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104187","7.9342","0.0015","8.9219","0.0019","16.767","0.003","76.855","0.016","83.505","0.014","88.003","0.017","1148.3","0.4","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","(4-(Pyrrolidin-1-yl)-1/H/-pyrazolo[3,4-/d/]pyrimidin-6-amine) ethanol hemisolvate hemihydrate","","- C20 H32 N12 O2 -","- C20 H32 N12 O2 -","- C40 H64 N24 O4 -","2","1","BM5056","Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions","Acta Crystallographica Section B","2008","64","5","610","622","10.1107/S0108768108019903","","","0.71073","MoKα","","0.1029","0.055","","","0.1323","0.1626","","","","","","1.051","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104188","5.907","0.002","10.398","0.003","10.801","0.002","110.86","0.03","94.19","0.02","96","0.03","612.2","0.3","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H15 Cl N4 O -","- C11 H15 Cl N4 O -","- C22 H30 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0552","0.0394","","","0.0907","0.099","","","","","","1.08","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104189","11.328","0.003","8.081","0.0004","11.3849","0.0012","90","","98.709","0.014","90","","1030.2","0.3","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H13 Cl N4 O -","- C9 H13 Cl N4 O -","- C36 H52 Cl4 N16 O4 -","4","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.1275","0.0575","","","0.1224","0.1553","","","","","","1.078","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104190","7.354","0.0005","8.291","0.0013","17.276","0.003","90","","97.962","0.009","90","","1043.2","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H11 Cl N4 O2 -","- C9 H11 Cl N4 O2 -","- C36 H44 Cl4 N16 O8 -","4","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0608","0.038","","","0.0775","0.0873","","","","","","1.084","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104191","8.5722","0.0006","8.7195","0.0005","8.7681","0.0007","82.598","0.006","82.701","0.005","88.645","0.005","644.63","0.08","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H17 Cl N4 O -","- C12 H17 Cl N4 O -","- C24 H34 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0364","0.031","","","0.0754","0.0798","","","","","","1.083","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104192","7.9897","0.0005","8.0922","0.0004","11.2786","0.0007","91.602","0.004","107.22","0.005","91.776","0.005","695.66","0.07","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H15 Cl N4 O -","- C14 H15 Cl N4 O -","- C28 H30 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0453","0.0338","","","0.0753","0.0819","","","","","","1.12","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104193","8.1811","0.0012","8.8325","0.001","9.3356","0.0006","81.844","0.009","82.015","0.01","73.041","0.007","635.33","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H13 Cl N4 O -","- C13 H13 Cl N4 O -","- C26 H26 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0605","0.0399","","","0.0887","0.1016","","","","","","1.112","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104194","7.0568","0.0007","8.211","0.002","10.565","0.003","84.59","0.016","82.363","0.014","78.687","0.014","593.5","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H11 Cl N4 O -","- C12 H11 Cl N4 O -","- C24 H22 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.107","0.0523","","","0.1134","0.1443","","","","","","1.059","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104195","6.9938","0.0006","7.9544","0.001","10.7507","0.0014","81.191","0.011","82.469","0.012","87.333","0.01","585.71","0.12","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H11 Cl N4 O -","- C12 H11 Cl N4 O -","- C24 H22 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0423","0.0333","","","0.0798","0.0861","","","","","","1.087","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104196","6.552","0.0011","11.1012","0.0007","11.4111","0.0004","79.958","0.005","84.802","0.009","77.009","0.009","795.21","0.15","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H15 Cl N4 O -","- C18 H15 Cl N4 O -","- C36 H30 Cl2 N8 O2 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0733","0.0401","","","0.0764","0.0893","","","","","","1.09","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104197","7.5716","0.0007","16.6432","0.0018","10.945","0.0007","90","","93.549","0.006","90","","1376.6","0.2","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 Cl N5 O -","- C15 H12 Cl N5 O -","- C60 H48 Cl4 N20 O4 -","4","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0796","0.0447","","","0.1","0.1209","","","","","","1.11","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104198","7.2147","0.0006","8.8563","0.001","10.2855","0.0012","84.856","0.01","85.296","0.01","79.092","0.007","641.3","0.12","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H16 Cl N5 O2 -","- C11 H16 Cl N5 O2 -","- C22 H32 Cl2 N10 O4 -","2","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0514","0.038","","","0.0922","0.1024","","","","","","1.128","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104199","14.4681","0.0017","11.1378","0.0017","7.4534","0.0007","90","","116.535","0.007","90","","1074.5","0.2","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C10 H13 Cl N4 O -","- C10 H13 Cl N4 O -","- C40 H52 Cl4 N16 O4 -","4","1","BM5057","Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher","<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions","Acta Crystallographica Section B","2008","64","5","596","609","10.1107/S0108768108019915","","","0.71073","MoKα","","0.0613","0.0378","","","0.0756","0.087","","","","","","1.112","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104200","14.842","0.003","9.3475","0.0019","21.624","0.004","90","","90","","90","","3000","1","175","2","175","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C9 H30 Cl9 P3 Sb2 -","- C9 H30 Cl9 P3 Sb2 -","- C36 H120 Cl36 P12 Sb8 -","4","1","BM5058","Gagor, Anna; Wojtaś, Maciej; Pietraszko, Adam; Jakubas, Ryszard","From six- to five-coordinated Sb^III^ in [(CH~3~)~3~PH]~3~[Sb~2~Cl~9~]: transition pathways from single-crystal X-ray diffraction","Acta Crystallographica Section B","2008","64","5","558","566","10.1107/S0108768108027353","","","0.71073","MoKα","","0.0641","0.0257","","","0.0494","0.0605","","","","","","0.942","","","","has coordinates,has Fobs","209451","2020-10-21","18:00:00",""
"2104201","15.07","0.003","9.3026","0.0019","22.008","0.004","90","","90","","90","","3085.3","1","295","2","295","2","","","","","","","","5","P n a m","-P 2c 2n","62","","","","- C9 H30 Cl9 P3 Sb2 -","- C9 H21 Cl9 P3 Sb2 -","- C36 H84 Cl36 P12 Sb8 -","4","0.5","BM5058","Gagor, Anna; Wojtaś, Maciej; Pietraszko, Adam; Jakubas, Ryszard","From six- to five-coordinated Sb^III^ in [(CH~3~)~3~PH]~3~[Sb~2~Cl~9~]: transition pathways from single-crystal X-ray diffraction","Acta Crystallographica Section B","2008","64","5","558","566","10.1107/S0108768108027353","","","0.71073","MoKα","","0.0811","0.0311","","","0.0819","0.1069","","","","","","1.043","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104202","9.191","0.0013","9.191","0.0013","22.011","0.004","90","","90","","120","","1610.3","0.4","382","2","382","2","","","","","","","","5","P 63/m m c","-P 6c 2c","194","","","","- C18 H60 Cl18 P6 Sb4 -","- C18 Cl18 P6 Sb4 -","- C18 Cl18 P6 Sb4 -","1","0.0416667","BM5058","Gagor, Anna; Wojtaś, Maciej; Pietraszko, Adam; Jakubas, Ryszard","From six- to five-coordinated Sb^III^ in [(CH~3~)~3~PH]~3~[Sb~2~Cl~9~]: transition pathways from single-crystal X-ray diffraction","Acta Crystallographica Section B","2008","64","5","558","566","10.1107/S0108768108027353","","","0.71073","MoKα","","0.1046","0.0526","","","0.1426","0.169","","","","","","0.993","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104203","5.9915","0.0003","14.4518","0.0008","7.1999","0.0004","90","","90","","90","","623.42","0.06","297","2","297","2","","","","","","","","5","C m c 21","C 2c -2","36","ammonium pentafluorooxoniobate(V)","ammonium pentafluorooxoniobate(V)","","- F5 H8 N2 Nb O -","- F5.01 N2 Nb O0.99 -","- F20.04 N8 Nb4 O3.96 -","4","0.5","BP5012","Udovenko, Anatoly A.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~","Acta Crystallographica Section B","2008","64","5","527","533","10.1107/S0108768108021289","","","0.71073","MoKα","","0.0182","0.0173","","","0.0487","0.0497","","","","","","1.077","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104204","14.4051","0.0009","5.9715","0.0003","7.2312","0.0003","90","","90.195","0.003","90","","622.02","0.06","233","2","233","2","","","","","","","","5","C 1 2 1","C 2y","5","ammonium pentafluorooxoniobate(V)","ammonium pentafluorooxoniobate(V)","","- F5 H8 N2 Nb O -","- F5 H2 N2 Nb O -","- F20 H8 N8 Nb4 O4 -","4","1","BP5012","Udovenko, Anatoly A.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~","Acta Crystallographica Section B","2008","64","5","527","533","10.1107/S0108768108021289","","","0.71073","MoKα","","0.0191","0.0188","","","0.0524","0.0527","","","","","","1.139","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104205","14.3384","0.0014","5.9804","0.0006","14.4524","0.0014","90","","90.11","0.003","90","","1239.3","0.2","198","2","198","2","","","","","","","","5","I 1 a 1","I -2ya","9","ammonium pentafluorooxoniobate(V)","ammonium pentafluorooxoniobate(V)","","- F5 H8 N2 Nb O -","- F5 H8 N2 Nb O -","- F40 H64 N16 Nb8 O8 -","8","2","BP5012","Udovenko, Anatoly A.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~","Acta Crystallographica Section B","2008","64","5","527","533","10.1107/S0108768108021289","","","0.71073","MoKα","","0.0254","0.0226","","","0.0569","0.0591","","","","","","1.054","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104206","10.243","0.0001","10.4042","0.0001","11.4078","0.0001","99.213","0.001","103.131","0.001","115.08","0.001","1026.01","0.02","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H23 Cl P Rh -","- C25 H23 Cl P Rh -","- C50 H46 Cl2 P2 Rh2 -","2","1","BS5064","Sparkes, Hazel A.; Brayshaw, Simon K.; Weller, Andrew S.; Howard, Judith A. K.","[Rh(C~7~H~8~)(PPh~3~)Cl]: an experimental charge-density study","Acta Crystallographica Section B","2008","64","5","550","557","10.1107/S0108768108026384","","","0.71073","MoKα","","0.015","0.012","","","","0.012","","","","","","1.352","","","","has coordinates,has Fobs","192331","2020-10-21","18:00:00",""
"2104207","7.8857","0.0003","6.962","0.0002","14.4283","0.0006","90","","98.027","0.001","90","","784.36","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","1","BS5065","Gryl, Marlena; Krawczuk, Anna; Stadnicka, Katarzyna","Polymorphism of urea‒barbituric acid co-crystals","Acta Crystallographica Section B","2008","64","5","623","632","10.1107/S0108768108026645","","","0.71073","MoKα","","0.0632","0.0429","","0.1024","","0.1127","","","1.028","","","1.028","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104208","15.9423","0.0007","5.0984","0.0003","10.5534","0.0005","90","","110.57","0.002","90","","803.09","0.07","293","2","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","1","BS5065","Gryl, Marlena; Krawczuk, Anna; Stadnicka, Katarzyna","Polymorphism of urea‒barbituric acid co-crystals","Acta Crystallographica Section B","2008","64","5","623","632","10.1107/S0108768108026645","","","0.71073","MoKα","","0.0352","0.0325","","0.0846","","0.0827","","","1.059","","","1.059","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104209","8.1588","0.0004","9.1117","0.0004","10.9268","0.0005","100.248","0.002","91.515","0.002","99.192","0.002","787.82","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","2","BS5065","Gryl, Marlena; Krawczuk, Anna; Stadnicka, Katarzyna","Polymorphism of urea‒barbituric acid co-crystals","Acta Crystallographica Section B","2008","64","5","623","632","10.1107/S0108768108026645","","","0.71073","MoKα","","0.0913","0.0534","","0.1373","","0.1373","","","1.03","","","1.03","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104210","3.2465","0.0009","19.64","0.005","24.783","0.006","90","","90","","90","","1580.2","0.7","298","","298","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Ga2 O9 Zn6 -","- Ga2 O9 Zn6 -","- Ga16 O72 Zn48 -","8","0.5","KD5022","Michiue, Yuichi; Kimizuka, Noboru; Kanke, Yasushi","Structure of Ga~2~O~3~(ZnO)~6~: a member of the homologous series Ga~2~O~3~(ZnO)~<i>m~</i>","Acta Crystallographica Section B","2008","64","5","521","526","10.1107/S0108768108021125","","","0.71069","MoKα","","0.1812","0.0452","","","0.071","0.1005","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104211","11.05278","0.00019","7.50396","0.00009","10.1632","0.0002","90","","89.996","0.006","90","","842.93","0.02","100","","100","","","","","","","","","3","P 1 21 1","P 2yb","4","thiophene","deuterated thiophene","","- C4 D4 S -","- C4 D4 S -","- C32 D32 S8 -","8","4","KD5024","Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.","Orientational ordering in the low-temperature stable phases of deuterated thiophene","Acta Crystallographica Section B","2008","64","5","589","595","10.1107/S0108768108015103","","neutron","2.45","Neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104212","11.02171","0.00018","7.42951","0.0001","10.09755","0.00018","90","","89.989","0.005","90","","826.85","0.02","1.5","","1.5","","","","","","","","","3","P 1 21 1","P 2yb","4","thiophene","deuterated thiophene","","- C4 D4 S -","- C4 D4 S -","- C32 D32 S8 -","8","4","KD5024","Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.","Orientational ordering in the low-temperature stable phases of deuterated thiophene","Acta Crystallographica Section B","2008","64","5","589","595","10.1107/S0108768108015103","","neutron","2.45","Neutron","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104213","5.5226","0.0001","7.62","0.00009","10.2688","0.0002","90","","90","","90","","432.134","0.013","155","","155","","","","","","","","","3","P b n m","-P 2c 2ab","62","thiophene","deuterated thiophene","","- C4.572 D4.572 S1.143 -","- C4.572 D4.572 S1.143 -","- C36.576 D36.576 S9.144 -","8","1","KD5024","Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.","Orientational ordering in the low-temperature stable phases of deuterated thiophene","Acta Crystallographica Section B","2008","64","5","589","595","10.1107/S0108768108015103","","neutron","2.45","Neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104214","5.5169","","7.5335","","10.1817","","90","","89.996","","90","","423.167","","","","115","","","","","","","","","3","P21(\a0\g)0","","","","","","- C4 D4 S -","- D1.75 S2 -","- D7 S8 -","4","","KD5024","Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.","Orientational ordering in the low-temperature stable phases of deuterated thiophene","Acta Crystallographica Section B","2008","64","5","589","595","10.1107/S0108768108015103","","neutron","2.45","neutron","","0.0502","0.0477","","","0.0465","0.0471","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104215","4.14288","0.00003","4.14288","0.00003","4.14288","0.00003","90","","90","","90","","71.1061","0.0009","338.4","0.9","338.4","0.9","","","","","","","","2","P m -3 m","-P 4 2 3","221","cerium hexaboride","cerium hexaboride","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OG5031","Makita, Ryoko; Tanaka, Kiyoaki; Ōnuki, Yoshichika","5<i>d</i> and 4<i>f</i> electron configuration of CeB~6~ at 340 and 535K","Acta Crystallographica Section B","2008","64","5","534","549","10.1107/S0108768108026542","","","0.71073","MoKα","","","0.0075","","","0.0075","","","","","","","1.0399","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104216","4.14918","0.00004","4.14918","0.00004","4.14918","0.00004","90","","90","","90","","71.431","0.0012","535","2","535","2","","","","","","","","2","P m -3 m","-P 4 2 3","221","cerium hexaboride","cerium hexaboride","","- B6 Ce -","- B6 Ce -","- B6 Ce -","1","0.0208333","OG5031","Makita, Ryoko; Tanaka, Kiyoaki; Ōnuki, Yoshichika","5<i>d</i> and 4<i>f</i> electron configuration of CeB~6~ at 340 and 535K","Acta Crystallographica Section B","2008","64","5","534","549","10.1107/S0108768108026542","","","0.71073","MoKα","","","0.0087","","","0.0098","","","","","","","1.296","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104217","15.18","0.003","11.827","0.002","8.375","0.002","90","","90","","90","","1503.6","0.5","295","0.2","295","0.2","","","","","","","","5","C m c m","-C 2c 2","63","","bis-thiourea pyridinium iodide","","- C7 H14 I N5 S2 -","- C8 H8 I N4 S2 -","- C32 H32 I4 N16 S8 -","4","0.25","WS5061","Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.","Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound","Acta Crystallographica Section B","2008","64","5","567","572","10.1107/S0108768108018223","","","0.71073","MoKαlpha","","0.0431","0.0286","","","0.0788","0.0904","","","","","","0.737","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104218","15.022","0.003","11.227","0.002","8.341","0.0017","90","","90","","90","","1406.7","0.5","155","0.2","155","0.2","","","","","","","","5","C 2 c m","C -2c 2","40","","bis-thiourea pyridinium iodide","","- C7 H14 I N5 S2 -","- C8 H8 I N4 S2 -","- C32 H32 I4 N16 S8 -","4","0.5","WS5061","Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.","Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound","Acta Crystallographica Section B","2008","64","5","567","572","10.1107/S0108768108018223","","","0.71073","MoKαlpha","","0.0288","0.022","","","0.0552","0.0576","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104219","14.86","0.001","11.291","0.001","8.307","0.002","90","","90","","90","","1393.8","0.4","110","0.2","110","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","bis-thiourea pyridinium iodide","","- C7 H14 I N5 S2 -","- C7 H14 I N5 S2 -","- C28 H56 I4 N20 S8 -","4","1","WS5061","Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.","Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound","Acta Crystallographica Section B","2008","64","5","567","572","10.1107/S0108768108018223","","","0.7103","MoKαlpha","","0.0715","0.027","","","0.0647","0.075","","","","","","0.994","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104220","5.7877","0.0011","20.267","0.005","15.971","0.003","90","","98.289","0.007","90","","1853.8","0.7","120","","120","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 O -","- C6 H12 O -","- C72 H144 O12 -","12","3","WS5067","Ibberson, Richard M.; Parsons, Simon; Allan, David R.; Bell, Anthony M. T.","Polymorphism in cyclohexanol","Acta Crystallographica Section B","2008","64","5","573","582","10.1107/S0108768108025093","","","0.687","synchrotron","","0.3065","0.2321","","0.2692","0.2305","0.2305","","","","","","1.0867","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104221","10.53507","0.00003","10.535067","","10.53715","0.00006","90","","90","","90","","1169.49","0.007","2","","","","","","","","","","","3","P -4 21 c","P -4 2n","114","cyclohexanol","perdeutero cyclohexanol","","- C6 D12 O -","- C6 D12 O -","- C48 D96 O8 -","8","1","WS5067","Ibberson, Richard M.; Parsons, Simon; Allan, David R.; Bell, Anthony M. T.","Polymorphism in cyclohexanol","Acta Crystallographica Section B","2008","64","5","573","582","10.1107/S0108768108025093","","neutron","","neutron","","","","","","","","","","1.15","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104222","12.0244","0.0002","6.362","0.00012","8.10998","0.00018","90","","107.733","0.0018","90","","590.93","0.02","2","","","","","","","","","","","3","P 1 c 1","P -2yc","7","cyclohexanol","perdeutero cyclohexanol","","- C6 D12 O -","- C6 D12 O -","- C24 D48 O4 -","4","2","WS5067","Ibberson, Richard M.; Parsons, Simon; Allan, David R.; Bell, Anthony M. T.","Polymorphism in cyclohexanol","Acta Crystallographica Section B","2008","64","5","573","582","10.1107/S0108768108025093","","neutron","","neutron","","","","","","","","","","2.29","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104223","5.941","0.0004","14.4206","0.001","7.1456","0.0005","90","","90","","90","","612.18","0.07","297","2","297","2","","","","","","","","4","C m c m","-C 2c 2","63","ammonium dioxotetrafluorotungstate","ammonium dioxotetrafluorotungstate","","- F4 N2 O2 W -","- F4 N2 O2 W0.9999 -","- F16 N8 O8 W3.9996 -","4","0.25","BP5013","Udovenko, Anatoly A.; Laptash, Natalia M.","Disorder in crystals of dioxofluorotungstates, (NH~4~)~2~WO~2~F~4~ and Rb~2~WO~2~F~4~","Acta Crystallographica Section B","2008","64","6","645","651","10.1107/S0108768108033053","","","0.71073","MoKα","","0.0231","0.02","","","0.0441","0.045","","","","","","1.128","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104224","5.9013","0.0004","14.1993","0.0009","7.7162","0.0005","90.022","0.002","112.466","0.002","89.999","0.002","597.5","0.07","133","2","133","2","","","","","","","","4","P -1","-P 1","2","ammonium dioxotetrafluorotungstate","ammonium dioxotetrafluorotungstate","","- F4 N2 O2 W -","- F4 H8 N2 O2 W -","- F16 H32 N8 O8 W4 -","4","2","BP5013","Udovenko, Anatoly A.; Laptash, Natalia M.","Disorder in crystals of dioxofluorotungstates, (NH~4~)~2~WO~2~F~4~ and Rb~2~WO~2~F~4~","Acta Crystallographica Section B","2008","64","6","645","651","10.1107/S0108768108033053","","","0.71073","MoKα","","0.0409","0.0392","","","0.0908","0.0916","","","","","","1.063","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2104225","6.0056","0.0003","6.0056","0.0003","4.8636","0.0005","90","","90","","120","","151.915","0.019","297","2","297","2","","","","","","","","4","P -3 m 1","-P 3 2""","164","rubidium oxofluorotungstate","rubidium tungsten oxide fluoride","","- F4 O2 Rb2 W -","- F4.02 O1.98 Rb2 W -","- F4.02 O1.98 Rb2 W -","1","0.0833333","BP5013","Udovenko, Anatoly A.; Laptash, Natalia M.","Disorder in crystals of dioxofluorotungstates, (NH~4~)~2~WO~2~F~4~ and Rb~2~WO~2~F~4~","Acta Crystallographica Section B","2008","64","6","645","651","10.1107/S0108768108033053","","","0.71073","MoKα","","0.0218","0.0204","","","0.0462","0.0467","","","","","","1.01","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104226","10.3005","0.0001","6.0028","0.0001","4.7816","0.0001","90","","90","","90","","295.655","0.008","300","","300","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Co2 O4 Si -","- Co2 O4 Si -","- Co8 O16 Si4 -","4","0.5","BP5014","Sazonov, Andrew; Meven, Martin; Hutanu, Vladimir; Kaiser, Volker; Heger, Gernot; Trots, Dmytro; Merz, Michael","Structural behaviour of synthetic Co~2~SiO~4~ at low temperatures","Acta Crystallographica Section B","2008","64","6","661","668","10.1107/S010876810803214X","","neutron","0.552","constantwavelengthneutrondiffraction","","0.0623","0.0337","","0.057","0.0544","0.0544","","","1.28","0.75","0.75","0.75","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104227","10.2869","0.0001","5.9889","0.0001","4.7781","0.0001","90","","90","","90","","294.365","0.008","55","","55","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Co2 O4 Si -","- Co2 O4 Si -","- Co8 O16 Si4 -","4","0.5","BP5014","Sazonov, Andrew; Meven, Martin; Hutanu, Vladimir; Kaiser, Volker; Heger, Gernot; Trots, Dmytro; Merz, Michael","Structural behaviour of synthetic Co~2~SiO~4~ at low temperatures","Acta Crystallographica Section B","2008","64","6","661","668","10.1107/S010876810803214X","","neutron","0.552","constantwavelengthneutrondiffraction","","0.0545","0.0291","","0.0386","0.0349","0.0349","","","1.1","0.95","0.95","0.95","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104228","10.2864","0.0001","5.9872","0.0001","4.7785","0.0001","90","","90","","90","","294.292","0.008","2.5","","2.5","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Co2 O4 Si -","- Co2 O4 Si -","- Co8 O16 Si4 -","4","0.5","BP5014","Sazonov, Andrew; Meven, Martin; Hutanu, Vladimir; Kaiser, Volker; Heger, Gernot; Trots, Dmytro; Merz, Michael","Structural behaviour of synthetic Co~2~SiO~4~ at low temperatures","Acta Crystallographica Section B","2008","64","6","661","668","10.1107/S010876810803214X","","neutron","0.552","constantwavelengthneutrondiffraction","","0.0491","0.033","","0.0494","0.0444","0.0444","","","1.49","1","1","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104229","10.9886","0.0003","12.6952","0.0005","9.6299","0.0002","90","","104.535","0.002","90","","1300.4","0.07","293","2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-[1-(4-methylphenylsulfonyl)propyl]-1H-tetrazol","","- C11 H14 N4 O2 S -","- C11 H14 N4 O2 S -","- C44 H56 N16 O8 S4 -","4","1","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.7107","MoKα","","","0.0489","","","","0.1237","","","","","","1.076","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104230","9.7121","0.0002","19.1953","0.0007","13.4438","0.0004","90","","108.737","0.002","90","","2373.46","0.13","293","2","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","5-[1-(4-chlorphenylsulfonyl)ethyl]-1H-tetrazol","","- C9 H9 Cl N4 O2 S -","- C9 H9 Cl N4 O2 S -","- C72 H72 Cl8 N32 O16 S8 -","8","2","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.71073","MoKα","","","0.054","","","","0.136","","","","","","1.022","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104231","9.8188","0.0002","12.5801","0.0002","21.5687","0.0005","90","","99.339","0.001","90","","2628.89","0.09","293","2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-[1-(4-methoxophenylsulfonyl)propyl]-1H-tetrazol","","- C11 H14 N4 O3 S -","- C11 H14 N4 O3 S -","- C88 H112 N32 O24 S8 -","8","2","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.71073","MoKα","","","0.0582","","","","0.1392","","","","","","1.015","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104232","22.8887","0.0007","5.0315","0.0002","9.1377","0.0003","90","","105.387","0.002","90","","1014.62","0.06","293","2","","","","","","","","","","5","C 1 c 1","C -2yc","9","","5-phenylsulfonyl-methylene-1H-tetrazol","","- C8 H8 N4 O2 S -","- C8 H8 N4 O2 S -","- C32 H32 N16 O8 S4 -","4","1","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.71073","MoKα","","","0.0451","","","","0.1158","","","","","","0.952","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104233","7.077","0.0006","15.5895","0.0012","9.3409","0.0007","90","","98.114","0.008","90","","1020.24","0.14","293","2","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","1-(4-chlorphenylsulfonyl)-ethyl-1-cyanide","","- C9 H8 Cl N O2 S -","- C9 H8 Cl N O2 S -","- C36 H32 Cl4 N4 O8 S4 -","4","1","BS5063","Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław","Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study","Acta Crystallographica Section B","2008","64","6","760","770","10.1107/S0108768108027481","","","0.71073","MoKα","","","0.0378","","","","0.1054","","","","","","1.049","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104234","11.95","0.001","12.686","0.001","15.988","0.001","90","","101.51","0.01","90","","2375","0.3","90","0.2","90","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0675","0.0402","","","0.0972","0.1085","","","","","","1.064","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104235","16.176","0.002","16.514","0.002","17.876","0.002","90","","106.42","0.01","90","","4580.5","1","90","0.2","90","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0448","0.0308","","","0.064","0.0694","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104236","16.036","0.001","24.765","0.002","10.163","0.001","89.71","0.01","122.53","0.01","83.58","0.01","3371.2","0.6","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","hexaquanickel(II) nitrate (15-crown-5) monohydrate","","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C60 H204 N12 Ni6 O108 -","6","3","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.1485","0.0641","","","0.1313","0.1589","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104237","16.241","0.001","15.481","0.001","10.429","0.001","90","","120.75","0.01","90","","2253.5","0.4","90","0.2","90","0.2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","hexaaquanickel(II) nitrate (15-crown-5) trans-tetraaquadimethanolnickel(II) nitrate (15-crown-5)","","","- C22 H68 N4 Ni2 O34 -","- C22 H68 N4 Ni2 O34 -","- C44 H136 N8 Ni4 O68 -","2","0.5","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0707","0.0371","","","0.087","0.1005","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104238","15.352","0.001","16.278","0.001","30.716","0.002","90","","90","","90","","7675.9","0.8","90","0.2","90","0.2","","","","","","","","5","P b c a","-P 2ac 2ab","61","cis-tetraaquadinitratonickel(II) (15-crown-5) trans-tetraaquadinitratonickel(II) (15-crown-5)","","","- C20 H56 N4 Ni2 O30 -","- C20 H56 N4 Ni2 O30 -","- C160 H448 N32 Ni16 O240 -","8","1","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0725","0.0362","","","0.0689","0.0786","","","","","","1.018","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104239","12.144","0.001","12.137","0.001","16.039","0.001","90.12","0.01","105.47","0.01","90.04","0.01","2278.4","0.3","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","acetonitrilediaquadinitratonickel(II) (15-crown-5) acetonitrile solvate","","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","2","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0805","0.0431","","","0.0821","0.0945","","","","","","1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104240","14.676","0.001","13.961","0.001","25.552","0.002","90","","96.56","0.01","90","","5201.1","0.7","90","0.2","90","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","diaqua(15-crown-5)nickel(II) nitrate","","","- C10 H24 N2 Ni O13 -","- C10 H24 N2 Ni O13 -","- C120 H288 N24 Ni12 O156 -","12","3","BS5068","Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5","Acta Crystallographica Section B","2008","64","6","725","737","10.1107/S0108768108034058","","","0.71073","MoKα","","0.0934","0.0391","","","0.0852","0.1022","","","","","","0.961","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104241","14.507","0.002","14.226","0.002","68.39","0.006","90","","96.23","0.02","90","","14031","3","90","0.2","90","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","diaqua(15-crown-5)iron(II) nitrate","","- C10 H24 Fe N2 O13 -","- C10 H24 Fe N2 O13 -","- C320 H768 Fe32 N64 O416 -","32","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","1.54178","CuKα","","0.0789","0.0429","","","0.1079","0.1251","","","","","","1.131","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104242","14.597","0.002","14.135","0.002","70.201","0.005","90","","96.95","0.02","90","","14378","3","311","2","311","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","diaqua(15-crown-5)magnesium(II) nitrate","","- C10 H24 Mg N2 O13 -","- C10 H24 Mg0.999938 N2 O13 -","- C320 H768 Mg31.998 N64 O416 -","32","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","1.54178","CuKα","","0.1088","0.0581","","","0.157","0.1814","","","","","","1.511","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104243","14.737","0.002","14.05","0.002","69.935","0.005","90","","96.99","0.02","90","","14373","3","313","2","313","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","diaqua(15-crown-5)zinc(II) nitrate","","- C10 H24 N2 O13 Zn -","- C10 H24 N2 O13 Zn -","- C320 H768 N64 O416 Zn32 -","32","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","1.54178","CuKα","","0.1038","0.0549","","","0.1584","0.1893","","","","","","1.455","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104244","14.719","0.002","28.041","0.003","10.704","0.002","90.2","0.01","125.99","0.02","89.87","0.001","3574.6","1.3","308","2","308","2","","","","","","","","5","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","diaqua(15-crown-5)nickel(II) nitrate","","- C10 H24 N2 Ni O13 -","- C10 H24 N2 Ni O13 -","- C80 H192 N16 Ni8 O104 -","8","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","0.71073","MoKα","","0.0798","0.045","","","0.1095","0.1254","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104245","14.769","0.002","27.924","0.003","10.642","0.002","89.91","0.02","125.88","0.02","90.06","0.02","3556.1","1.3","320","2","320","2","","","","","","","","5","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","diaqua(15-crown-5)copper(II) nitrate","","- C10 H24 Cu N2 O13 -","- C10 H24 Cu N2 O13 -","- C80 H192 Cu8 N16 O104 -","8","","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","0.71073","MoKα","","0.0552","0.0372","","","0.0919","0.0992","","","","","","1.106","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104246","8.11","0.002","8.11","0.002","27.247","0.003","90","","90","","90","","1792.1","0.7","323","2","323","2","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","diaqua(15-crown-5)cobalt(II) nitrate","","- C10 H24 Co N2 O13 -","- C10 H24 Co N2 O13 -","- C40 H96 Co4 N8 O52 -","4","0.5","BS5069","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~","Acta Crystallographica Section B","2008","64","6","738","749","10.1107/S0108768108034046","","","1.54178","CuKα","","0.0447","0.0405","","","0.1067","0.1093","","","","","","1.279","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104247","6.3758","0.0013","7.1703","0.0014","8.6281","0.0017","90","","100.64","0.03","90","","387.66","0.14","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(R)-2-phenylpropionic acid","","- C9 H10 O2 -","- C9 H10 O2 -","- C18 H20 O4 -","2","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.0398","0.0336","","","0.0847","0.0902","","","","","","0.984","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104248","6.428","0.0013","7.1935","0.0014","8.6507","0.0017","90","","100.41","0.03","90","","393.42","0.14","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(S)-2-phenylpropionic acid","","- C9 H10 O2 -","- C9 H10 O2 -","- C18 H20 O4 -","2","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.0547","0.0403","","","0.0921","0.1","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104249","9.1724","0.0018","7.185","0.0014","27.407","0.006","90","","90","","90","","1806.2","0.6","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","(RS)-2-phenylbutyric acid","","- C10 H12 O2 -","- C10 H12 O2 -","- C80 H96 O16 -","8","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.0545","0.0371","","","0.0797","0.0878","","","","","","1.041","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104250","31.899","0.003","5.4007","0.0005","20.8815","0.0016","90","","128.319","0.003","90","","2822.4","0.4","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","((RS)-2-phenylpropionic acid).(iso-nicotinamide)","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.1046","0.0551","","","0.1312","0.1545","","","","","","1.041","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104251","32.006","0.002","5.4698","0.0004","20.8451","0.001","90","","128.69","0.003","90","","2848.4","0.3","173","2","173","2","","","","","","","","4","C 1 2 1","C 2y","5","","((R)-2-phenylpropionic acid).(iso-nicotinamide)","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","2","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.1109","0.049","","","0.0987","0.1233","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104252","5.7543","0.0005","9.6867","0.0008","13.7434","0.0012","102.056","0.005","93.206","0.004","103.524","0.005","723.96","0.11","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","((RS)-2-phenylbutyric acid).(iso-nicotinamide)","","- C16 H18 N2 O3 -","- C16 H18 N2 O3 -","- C32 H36 N4 O6 -","2","1","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.0632","0.0447","","","0.1125","0.1233","","","","","","1.054","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104253","5.6984","0.0004","9.7762","0.001","13.8553","0.0013","100.011","0.003","94.302","0.005","103.919","0.005","732.26","0.12","173","2","173","2","","","","","","","","4","P 1","P 1","1","","((R)-2-phenylbutyric acid).(iso-nicotinamide)","","- C16 H18 N2 O3 -","- C16 H18 N2 O3 -","- C32 H36 N4 O6 -","2","2","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.094","0.0465","","","0.0918","0.1087","","","","","","1.011","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104254","5.7059","0.0003","9.7727","0.0004","13.8321","0.0007","100.323","0.003","94.09","0.002","103.881","0.003","731.37","0.06","173","2","173","2","","","","","","","","4","P 1","P 1","1","","((S)-2-phenylbutyric acid).(iso-nicotinamide)","","- C16 H18 N2 O3 -","- C16 H18 N2 O3 -","- C32 H36 N4 O6 -","2","2","BS5070","Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.","Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide","Acta Crystallographica Section B","2008","64","6","780","790","10.1107/S0108768108034526","","","0.71073","MoKα","","0.06","0.0533","","","0.1446","0.1512","","","","","","1.044","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104255","18.04416","0.00006","20.40681","0.00006","7.49986","0.00002","90","","90","","90","","2761.63","0.014","90","","90","","","","","","","","","7","C m c m","-C 2c 2","63","(dmpNA-MOR)","","","- C0.97 H1.21 Al0.375 N0.24 Na0.33 O6.24 Si2.625 -","- C0.96912 H1.2114 N0.24228 Na0.327 O6.24228 Si3 -","- C15.5059 H19.3824 N3.87648 Na5.232 O99.8765 Si48 -","16","1","CK5032","Porcher, Florence; Borissenko, Elena; Souhassou, Mohamed; Takata, Masaki; Kato, Kenichi; Rodriguez-Carvajal, Juan; Lecomte, Claude","Synchrotron powder diffraction characterization of the zeolite-based (<i>p</i>-<i>N</i>,<i>N</i>-dimethylnitroaniline‒mordenite) guest‒host phase","Acta Crystallographica Section B","2008","64","6","713","724","10.1107/S0108768108025287","","","1.00171","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104256","18.08155","0.00005","20.41153","0.00005","7.501445","0.000016","90","","90","","90","","2768.57","0.012","300","","300","","","","","","","","","7","C m c m","-C 2c 2","63","(dmpNA-MOR)","","","- C0.97 H1.21 Al0.375 N0.24 Na0.33 O6.24 Si2.625 -","- C0.96224 H1.2028 N0.24056 Na0.3516 O6.24056 Si3 -","- C15.3958 H19.2448 N3.84896 Na5.6256 O99.849 Si48 -","16","1","CK5032","Porcher, Florence; Borissenko, Elena; Souhassou, Mohamed; Takata, Masaki; Kato, Kenichi; Rodriguez-Carvajal, Juan; Lecomte, Claude","Synchrotron powder diffraction characterization of the zeolite-based (<i>p</i>-<i>N</i>,<i>N</i>-dimethylnitroaniline‒mordenite) guest‒host phase","Acta Crystallographica Section B","2008","64","6","713","724","10.1107/S0108768108025287","","","1.00171","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104257","5.906","0.002","20.618","0.008","16.719","0.006","90","","90","","90","","2035.9","1.3","293","2","293","2","","","","","","","","5","C m m m","-C 2 2","65","Tetrabarium Hexatitanium Tetrasilicate Monohydrate","Tetrabarium Hexatitanium Tetrasilicate Monohydrate","","- Ba4 H2 O25 Si4 Ti6 -","- Ba4 O25 Si4 Ti6 -","- Ba16 O100 Si16 Ti24 -","4","0.25","CK5034","Cadoni, Marcella; Bloise, Andrea; Ferraris, Giovanni; Merlino, Stefano","Order‒disorder character and twinning in the structure of a new synthetic titanosilicate: (Ba,Sr)~4~Ti~6~Si~4~O~24~·H~2~O","Acta Crystallographica Section B","2008","64","6","669","675","10.1107/S0108768108032631","","","0.71073","MoKα","","0.17","0.0886","","","0.1955","0.2388","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104258","5.906","0.002","16.719","0.006","10.724","0.005","90","","105.99","0.05","90","","1017.9","0.7","293","2","293","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","Tetrabarium Hexatitanium Tetrasilicate Monohydrate","Tetrabarium Hexatitanium Tetrasilicate Monohydrate","","- Ba3.2 H2 O25 Si4 Sr0.8 Ti6 -","- Ba3.26 O25 Si4 Sr0.74 Ti6 -","- Ba6.52 O50 Si8 Sr1.48 Ti12 -","2","0.5","CK5034","Cadoni, Marcella; Bloise, Andrea; Ferraris, Giovanni; Merlino, Stefano","Order‒disorder character and twinning in the structure of a new synthetic titanosilicate: (Ba,Sr)~4~Ti~6~Si~4~O~24~·H~2~O","Acta Crystallographica Section B","2008","64","6","669","675","10.1107/S0108768108032631","","","0.71073","MoKα","","0.1883","0.0827","","","0.1787","0.2269","","","","","","0.962","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104259","12.0497","0.0007","36.592","0.003","5.4266","0.0002","95.006","0.004","101.463","0.003","84.613","0.006","2328.8","0.3","243","","243","","","","","","","","","3","P -1","-P 1","2","β'-2 LaOLa","1,3-dilauroyl-2-oleoylglycerol","","- C45 H84 O6 -","- C45 H84 O6 -","- C90 H168 O12 -","2","1","DR5021","van Mechelen, Jan B.; Goubitz, Kees; Pop, Mihaela; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. V. The β'~1~-2, β'-3 and β~2~-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol (LaOLa) from synchrotron and laboratory powder diffraction data","Acta Crystallographica Section B","2008","64","6","771","779","10.1107/S0108768108031601","","","0.4093","synchrotron","","","","","","","","","","2.26","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104260","5.4998","0.00009","7.7359","0.00004","56.101","0.002","81.4578","0.0012","89.685","0.002","90.213","0.0006","2360.33","0.09","282","","282","","","","","","","","","3","P -1","-P 1","2","β'-3 LaOLa","1,3-dilauroyl-2-oleoylglycerol","","- C45 H84 O6 -","- C45 H84 O6 -","- C90 H168 O12 -","2","1","DR5021","van Mechelen, Jan B.; Goubitz, Kees; Pop, Mihaela; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. V. The β'~1~-2, β'-3 and β~2~-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol (LaOLa) from synchrotron and laboratory powder diffraction data","Acta Crystallographica Section B","2008","64","6","771","779","10.1107/S0108768108031601","","","1.54187","CuKα","","","","","","","","","","4.3","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104261","5.4489","0.00006","104.424","0.003","8.1428","0.00014","90","","88.5014","0.0011","90","","4631.64","0.16","243","","243","","","","","","","","","3","C 1 c 1","C -2yc","9","β~2~-3 LaOLa","1,3-dilauroyl-2-oleoylglycerol","","- C45 H84 O6 -","- C45 H84 O6 -","- C180 H336 O24 -","4","1","DR5021","van Mechelen, Jan B.; Goubitz, Kees; Pop, Mihaela; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. V. The β'~1~-2, β'-3 and β~2~-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol (LaOLa) from synchrotron and laboratory powder diffraction data","Acta Crystallographica Section B","2008","64","6","771","779","10.1107/S0108768108031601","","","0.850047","synchrotron","","","","","","","","","","2.49","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104262","9.0677","0.0003","10.6261","0.0004","5.7599","0.0002","90","","90.185","0.002","90","","554.99","0.03","250","","250","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0389","0.0317","","","0.0335","0.0344","","","","","","1.87","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104263","9.0651","0.0003","10.6239","0.0004","5.7539","0.0003","90","","90.182","0.003","90","","554.14","0.04","200","","200","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0392","0.0333","","","0.0377","0.0386","","","","","","2.11","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104264","9.0641","0.0003","10.6229","0.0004","5.7487","0.0003","90","","90.182","0.003","90","","553.52","0.04","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0399","0.0325","","","0.0369","0.0381","","","","","","1.74","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104265","9.0675","0.0003","10.6264","0.0004","5.7473","0.0003","90","","90.19","0.002","90","","553.78","0.04","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0407","0.0334","","","0.0353","0.0363","","","","","","1.92","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104266","9.0616","0.0005","10.6244","0.0008","5.7497","0.0004","90","","90.292","0.005","90","","553.54","0.06","65","","65","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0387","0.0329","","","0.0421","0.0442","","","","","","1.54","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104267","9.0469","0.0004","10.6159","0.0004","5.7814","0.0003","90","","90.065","0.004","90","","555.25","0.04","50","","50","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0402","0.0314","","","0.0355","0.037","","","","","","1.52","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104268","9.0461","0.0003","10.6156","0.0004","5.7812","0.0003","90","","90.068","0.003","90","","555.17","0.04","8","","8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Ytterbiumvanadate","","","- O8 V4 Yb -","- O8 V4 Yb -","- O32 V16 Yb4 -","4","1","SN5072","Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej","Isosymmetrical phase transition in α-YbV~4~O~8~","Acta Crystallographica Section B","2008","64","6","652","660","10.1107/S0108768108026153","","","0.47686","Synchrotron","","0.0355","0.0299","","","0.0352","0.0366","","","","","","1.47","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104269","4.839","","4.553","","10.858","","90","","98.12","","90","","236.825","","","","293","","","","","","","","","3","X2/m","","","","","","- Ca2 Co2.511 O6.138 -","","","2","","SN5073","Muguerra, Hervé; Grebille, Dominique","Original disorder‒order transition related to electronic and magnetic properties in the thermoelectric misfit phase [Ca~2~CoO~3~][CoO~2~]~1.62~","Acta Crystallographica Section B","2008","64","6","676","683","10.1107/S0108768108030152","","","0.71069","MoKα","","0.1165","0.0337","","","0.0234","0.0254","","","","","","1.76","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104270","13.737","","1.7496","","4.1448","","90","","90","","90","","99.617","","","","293","","","","","","","","","2","Bmmm(0\b0)s00","","","","","","- Pb S -","- Pb0.076375 S0.0625 -","- Pb1.222 S -","16","","SN5074","Elcoro, Luis; Perez-Mato, J. M.; Friese, Karen; Petříček, Václav; Balić-Žunić, Tonči; Olsen, Lars Arnskov","Modular crystals as modulated structures: the case of the lillianite homologous series","Acta Crystallographica Section B","2008","64","6","684","701","10.1107/S0108768108031492","","","0.71069","MoKα","","0.0805","0.0427","","","0.0437","0.0507","","","","","","1.42","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104271","5.4315","0.0001","9.8019","0.0001","17.3505","0.0002","90","","90","","90","","923.72","0.02","100","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H15 Cl N2 O3 -","- C6 H15 Cl N2 O3 -","- C24 H60 Cl4 N8 O12 -","4","1","WS5058","Dittrich, B.; McKinnon, J. J.; Warren, J. E.","Improvement of anisotropic displacement parameters from invariom-model refinements for three <small>L</small>-hydroxylysine structures","Acta Crystallographica Section B","2008","64","6","750","759","10.1107/S0108768108032163","","","0.475","synchrotron","","0.0367","0.0308","","","","0.0337","","","","","","1.9004","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104272","8.6224","0.0002","7.0489","0.0002","9.8061","0.0002","90","","106.486","0.002","90","","571.5","0.02","100","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H16 Cl2 N2 O3 -","- C6 H16 Cl2 N2 O3 -","- C12 H32 Cl4 N4 O6 -","2","1","WS5058","Dittrich, B.; McKinnon, J. J.; Warren, J. E.","Improvement of anisotropic displacement parameters from invariom-model refinements for three <small>L</small>-hydroxylysine structures","Acta Crystallographica Section B","2008","64","6","750","759","10.1107/S0108768108032163","","","0.7107","MoKα","","0.0385","0.0231","","","","0.0181","","","","","","1.73","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104273","5.4491","0.0003","7.3962","0.0004","8.1337","0.0004","79.382","0.004","73.191","0.005","69.544","0.005","292.75","0.03","100","","","","","","","","","","","5","P 1","P 1","1","","","","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","1","1","WS5058","Dittrich, B.; McKinnon, J. J.; Warren, J. E.","Improvement of anisotropic displacement parameters from invariom-model refinements for three <small>L</small>-hydroxylysine structures","Acta Crystallographica Section B","2008","64","6","750","759","10.1107/S0108768108032163","","","0.7107","MoKα","","0.0241","0.0204","","","","0.0194","","","","","","1.7268","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104274","3.8891","0.0004","36.08","0.004","21.901","0.002","90","","90","","90","","3073.1","0.5","120","","120","","","","","","","","","3","P b n m","-P 2c 2ab","62","","","","- Ce10 O81 W22 -","- Ce10 O81 W22 -","- Ce20 O162 W44 -","2","0.25","ZB5001","Barker, Rosemary S.; Radosavljevic Evans, Ivana","Structural characterization of RE~10~W~22~O~81~ rare-earth tungstates (RE = Ce, Nd)","Acta Crystallographica Section B","2008","64","6","708","712","10.1107/S0108768108033430","","","0.71073","MoKα","","0.0988","","","0.1051","","0.1013","","","","","","0.9107","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104275","12.1405","0.0007","12.4273","0.0009","6.3851","0.0004","90","","100.122","0.005","90","","948.35","0.11","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.0354","0.0352","","","0.0936","0.0938","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104276","12.1342","0.0007","12.3851","0.0006","6.3821","0.0004","90","","100.299","0.005","90","","943.67","0.09","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.0379","0.0335","","","0.0901","0.0936","","","","","","1.057","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104277","12.174","0.0007","12.3719","0.0006","6.3995","0.0004","90","","100.535","0.005","90","","947.62","0.09","170","2","170","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.0406","0.0353","","","0.0956","0.0996","","","","","","1.039","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104278","12.2065","0.0007","12.3367","0.0007","6.4102","0.0004","90","","100.798","0.005","90","","948.21","0.1","210","2","210","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.043","0.0368","","","0.1019","0.1067","","","","","","1.075","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104279","12.2487","0.0009","12.3265","0.0008","6.429","0.0005","90","","100.981","0.006","90","","952.9","0.12","235","2","235","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.0461","0.0385","","","0.1074","0.1128","","","","","","1.096","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104280","13.0119","0.0014","11.5643","0.0013","6.6123","0.0007","90","","104.433","0.009","90","","963.57","0.19","255","2","255","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.0552","0.0497","","","0.1378","0.1431","","","","","","1.083","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104281","13.036","0.003","11.538","0.002","6.6366","0.0013","90","","104.73","0.03","90","","965.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.0534","0.0371","","","0.0992","0.1034","","","","","","0.993","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104282","13.0363","0.0008","11.5204","0.0007","6.6446","0.0005","90","","104.826","0.006","90","","964.69","0.11","320","2","320","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.0574","0.0469","","","0.1394","0.1488","","","","","","1.138","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104283","13.0221","0.0011","11.5012","0.0008","6.6489","0.0005","90","","104.614","0.007","90","","963.59","0.13","345","2","345","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","BK5076","Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane","Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite","Acta Crystallographica Section B","2009","65","1","59","67","10.1107/S0108768108042298","","","0.71073","MoKα","","0.0603","0.0489","","","0.1462","0.1564","","","","","","1.124","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104284","9.2171","0.0014","9.2171","0.0014","9.935","0.002","90","","90","","120","","730.9","0.2","173","2","173","2","","","","","","","","3","R -3 m :H","-R 3 2""","166","","m-tetrachlorodicyanobenzene polymorph II","","- C8 Cl4 N2 -","- C7.99998 Cl4.00002 N1.99998 -","- C23.9999 Cl12.0001 N5.99994 -","3","0.0833333","BS5066","Britton, Doyle","Planar packing of tetrachlorodicyanobenzenes. II","Acta Crystallographica Section B","2009","65","1","54","58","10.1107/S0108768108035234","","","0.71073","MoKα","","0.0332","0.0311","","","0.0841","0.086","","","","","","1.237","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104285","9.2473","0.0008","9.2473","0.0008","9.959","0.0013","90","","90","","120","","737.52","0.13","173","2","173","2","","","","","","","","3","R -3 m :H","-R 3 2""","166","","o-tetrachlordicyanobenzene/p-tetrachlordicyanobenzene 1/1","","- C8 Cl4 N2 -","- C7.99998 Cl4.00002 N1.99998 -","- C23.9999 Cl12.0001 N5.99994 -","3","0.0833333","BS5066","Britton, Doyle","Planar packing of tetrachlorodicyanobenzenes. II","Acta Crystallographica Section B","2009","65","1","54","58","10.1107/S0108768108035234","","","0.71073","MoKα","","0.03","0.0286","","","0.0842","0.0855","","","","","","1.281","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104286","7.9237","0.0009","9.4546","0.0011","6.5157","0.0007","90","","93.106","0.002","90","","487.41","0.09","173","2","173","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","m-tetrachlorodicyanobenzene/p- tetrachlorodicyanobenzene 1/1 polymorpth II","","- C8 Cl4 N2 -","- C7.9992 Cl4.0008 N1.9992 -","- C15.9984 Cl8.0016 N3.9984 -","2","0.25","BS5066","Britton, Doyle","Planar packing of tetrachlorodicyanobenzenes. II","Acta Crystallographica Section B","2009","65","1","54","58","10.1107/S0108768108035234","","","0.71073","MoKα","","0.0323","0.0313","","","0.0794","0.0802","","","","","","1.077","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104287","10.28","0.0005","10.996","0.0005","17.1772","0.0008","73.761","0.001","77.597","0.0009","72.899","0.001","1763.12","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H37 N3 Na3 Nd O26 -","- C21 H37 N3 Na3 Nd O26 -","- C42 H74 N6 Na6 Nd2 O52 -","2","1","GP5026","Serezhkin, Viktor N.; Vologzhanina, Anna V.; Serezhkina, Larisa B.; Smirnova, Ekaterina S.; Grachova, Elena V.; Ostrova, Polina V.; Antipin, Mikhail Yu.","Crystallochemical formula as a tool for describing metal‒ligand complexes ‒ a pyridine-2,6-dicarboxylate example","Acta Crystallographica Section B","2009","65","1","45","53","10.1107/S0108768108038846","","","0.71073","MoKα","","0.0318","0.028","","","0.0656","0.0678","","","","","","1.006","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104288","9.6488","0.0008","18.9547","0.0015","17.8915","0.0014","90","","91.735","0.001","90","","3270.7","0.5","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H32 Er N3 Na3 O23.5 -","- C21 H32 Er N3 Na2.997 O23.5 -","- C84 H128 Er4 N12 Na11.988 O94 -","4","1","GP5026","Serezhkin, Viktor N.; Vologzhanina, Anna V.; Serezhkina, Larisa B.; Smirnova, Ekaterina S.; Grachova, Elena V.; Ostrova, Polina V.; Antipin, Mikhail Yu.","Crystallochemical formula as a tool for describing metal‒ligand complexes ‒ a pyridine-2,6-dicarboxylate example","Acta Crystallographica Section B","2009","65","1","45","53","10.1107/S0108768108038846","","","0.71073","MoKα","","0.081","0.0619","","","0.1722","0.1853","","","","","","1.016","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2104289","15.429","0.008","5.861","0.003","10.167","0.005","90","","101.83","0.05","90","","899.9","0.8","293","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","0.5","GW5001","Sohn, Yoo Jung; Loose, Anja; Merz, Michael; Sparta, Karine; Klapper, Helmut; Heger, Gernot","Dynamic proton disorder and the II‒I structural phase transition in (NH~4~)~3~H(SO~4~)~2~","Acta Crystallographica Section B","2009","65","1","36","44","10.1107/S0108768108041876","","neutron","0.87238","neutron","","","0.094","","","","0.1441","","","","","","1.973","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104290","15.429","0.008","5.861","0.003","10.167","0.005","90","","101.83","0.05","90","","899.9","0.8","293","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","0.5","GW5001","Sohn, Yoo Jung; Loose, Anja; Merz, Michael; Sparta, Karine; Klapper, Helmut; Heger, Gernot","Dynamic proton disorder and the II‒I structural phase transition in (NH~4~)~3~H(SO~4~)~2~","Acta Crystallographica Section B","2009","65","1","36","44","10.1107/S0108768108041876","","neutron","0.87238","neutron","","","0.0936","","","","0.1441","","","","","","1.981","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104291","7.3786","0.0005","4.3992","0.0003","6.3388","0.0005","90","","104.374","0.005","90","","199.32","0.03","293","","","","4300000","","4300000","","","","","3","C 1 2 1","C 2y","5","","bismuth borate - alpha at P = 4.3 GPa","","- B3 Bi O6 -","- B3 Bi O6 -","- B6 Bi2 O12 -","2","0.5","KD5025","Dinnebier, R. E.; Hinrichsen, B.; Lennie, A.; Jansen, M.","High-pressure crystal structure of the non-linear optical compound BiB~3~O~6~ from two-dimensional powder diffraction data","Acta Crystallographica Section B","2009","65","1","1","10","10.1107/S0108768108029340","","","0.44397","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104292","7.4781","0.0006","3.934","0.0004","6.2321","0.0006","93.728","0.008","102.933","0.006","90.756","0.007","178.24","0.03","293","","","","8340000","","8340000","","","","","3","C 1","C 1","1","","bismuth borate - epsilon at P = 8.34 GPa","","- B3 Bi O6 -","- B3 Bi O6 -","- B6 Bi2 O12 -","2","","KD5025","Dinnebier, R. E.; Hinrichsen, B.; Lennie, A.; Jansen, M.","High-pressure crystal structure of the non-linear optical compound BiB~3~O~6~ from two-dimensional powder diffraction data","Acta Crystallographica Section B","2009","65","1","1","10","10.1107/S0108768108029340","","","0.44397","synchrotron","","","","","","","","","","","","","","","","","has coordinates","209123","2020-10-21","18:00:00",""
"2104293","5.64304","0.00005","3.93188","0.00002","5.6126","0.00005","90","","89.9136","0.0006","90","","124.531","0.0017","293","","293","","","","","","","","","4","P 1 m 1","P -2y","6","","","","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","- K0.6 Na1.4 Nb2 O6 -","2","1","KD5027","Baker, D. W.; Thomas, P. A.; Zhang, N.; Glazer, A. M.","Structural study of K~<i>x~</i>Na~1{-~<i>x</i>}NbO~3~ (KNN) for compositions in the range <i>x</i> = 0.24‒0.36","Acta Crystallographica Section B","2009","65","1","22","28","10.1107/S0108768108037361","","neutron","","neutron","","","","","","","","","","0.646","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104294","3.95092","0.00001","3.95092","0.00001","4.00852","0.00002","90","","90","","90","","62.5721","0.0004","523","","523","","","","","","","","","4","P 4 m m","P 4 -2","99","","","","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","1","0.125","KD5027","Baker, D. W.; Thomas, P. A.; Zhang, N.; Glazer, A. M.","Structural study of K~<i>x~</i>Na~1{-~<i>x</i>}NbO~3~ (KNN) for compositions in the range <i>x</i> = 0.24‒0.36","Acta Crystallographica Section B","2009","65","1","22","28","10.1107/S0108768108037361","","neutron","","neutron","","","","","","","","","","0.526","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104295","7.0093","0.0001","8.9624","0.0002","19.9977","0.0004","90","","108.247","0.002","90","","1193.09","0.04","293","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Co2 K2 Mo3 O12 -","- Co2 K2 Mo3 O12 -","- Co8 K8 Mo12 O48 -","4","1","SN5075","Engel, J. M.; Ahsbahs, H.; Fuess, H.; Ehrenberg, H.","Polymorphism of K~2~Co~2~Mo~3~O~12~: variations in the packing schemes and changes in molybdenum coordination under high pressure","Acta Crystallographica Section B","2009","65","1","29","35","10.1107/S0108768108038536","","","0.71073","MoKα","","0.0381","0.0284","","","0.0905","0.1373","","","","","","1.237","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104296","7.0418","0.0003","19.3329","0.0007","17.7267","0.0007","90","","97.608","0.004","90","","2392.04","0.17","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co2 K2 Mo3 O12 -","- Co2 K2.032 Mo3 O12 -","- Co16 K16.256 Mo24 O96 -","8","1","SN5075","Engel, J. M.; Ahsbahs, H.; Fuess, H.; Ehrenberg, H.","Polymorphism of K~2~Co~2~Mo~3~O~12~: variations in the packing schemes and changes in molybdenum coordination under high pressure","Acta Crystallographica Section B","2009","65","1","29","35","10.1107/S0108768108038536","","","0.71073","MoKα","","0.0918","0.0378","","","0.0904","0.1209","","","","","","1.049","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104297","13.5237","0.0008","7.644","0.0004","18.85","0.001","90","","104.26","0.006","90","","1888.58","0.19","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Co2 K2 Mo3 O12 -","- Co2 K2 Mo3 O12 -","- Co16 K16 Mo24 O96 -","8","2","SN5075","Engel, J. M.; Ahsbahs, H.; Fuess, H.; Ehrenberg, H.","Polymorphism of K~2~Co~2~Mo~3~O~12~: variations in the packing schemes and changes in molybdenum coordination under high pressure","Acta Crystallographica Section B","2009","65","1","29","35","10.1107/S0108768108038536","","","0.71073","MoKα","","0.0825","0.047","","","0.0915","0.11","","","","","","1.053","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104298","16.9672","0.0009","8.0833","0.0003","25.0204","0.0005","90","","116.312","0.003","90","","3076","0.2","100","0.5","100","0.5","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C41 H26 N2 O8 -","- C41 H26 N2 O8 -","- C164 H104 N8 O32 -","4","1","SO5018","Rychlewska, Urszula; Plutecka, Agnieszka; Hoffmann, Marcin; Skowronek, Paweł; Gawrońska, Krystyna; Gawroński, Jacek","Probing the shapes of chiral bis-(<i>o</i>-naphthalimidobenzoyl) systems using X-ray and circular dichroism methods","Acta Crystallographica Section B","2009","65","1","86","95","10.1107/S0108768108041827","","","1.54184","CuKα","","0.0901","0.0894","","","0.2463","0.2472","","","","","","1.026","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104299","9.2897","0.0007","10.0849","0.0007","11.0897","0.0008","103.203","0.006","111.486","0.007","107.147","0.006","855.11","0.14","140","0.5","140","2","","","","","","","","4","P 1","P 1","1","","","","- C43 H30 N2 O8 -","- C43 H30 N2 O8 -","- C43 H30 N2 O8 -","1","1","SO5018","Rychlewska, Urszula; Plutecka, Agnieszka; Hoffmann, Marcin; Skowronek, Paweł; Gawrońska, Krystyna; Gawroński, Jacek","Probing the shapes of chiral bis-(<i>o</i>-naphthalimidobenzoyl) systems using X-ray and circular dichroism methods","Acta Crystallographica Section B","2009","65","1","86","95","10.1107/S0108768108041827","","","0.71073","MoKα","","0.0418","0.0311","","","0.0549","0.0577","","","","","","0.911","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104300","11.873","0.002","11.873","0.002","43.046","0.009","90","","90","","120","","5255.1","1.7","140","0.5","140","0.5","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C44 H30 N2 O8 -","- C44 H30 N2 O8 -","- C264 H180 N12 O48 -","6","1","SO5018","Rychlewska, Urszula; Plutecka, Agnieszka; Hoffmann, Marcin; Skowronek, Paweł; Gawrońska, Krystyna; Gawroński, Jacek","Probing the shapes of chiral bis-(<i>o</i>-naphthalimidobenzoyl) systems using X-ray and circular dichroism methods","Acta Crystallographica Section B","2009","65","1","86","95","10.1107/S0108768108041827","","","0.71073","MoKα","","0.0996","0.0509","","","0.1051","0.126","","","","","","0.965","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104301","22.374","0.004","9.319","0.002","20.515","0.004","90","","110.14","0.03","90","","4015.9","1.6","130","0.5","130","0.5","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C46 H40 N4 O8 S -","- C46 H39.28 N4 O8 S -","- C184 H157.12 N16 O32 S4 -","4","1","SO5018","Rychlewska, Urszula; Plutecka, Agnieszka; Hoffmann, Marcin; Skowronek, Paweł; Gawrońska, Krystyna; Gawroński, Jacek","Probing the shapes of chiral bis-(<i>o</i>-naphthalimidobenzoyl) systems using X-ray and circular dichroism methods","Acta Crystallographica Section B","2009","65","1","86","95","10.1107/S0108768108041827","","","0.71073","MoKα","","0.0647","0.047","","","0.0718","0.0775","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104302","22.745","0.003","11.01","0.0012","44.797","0.005","90","","103.007","0.005","90","","10930","2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Iodotris(tri-p-tolylphosphine)silver(I)","","","- C63 H63 Ag I P3 -","- C63 H63 Ag I P3 -","- C504 H504 Ag8 I8 P24 -","8","1","BP5016","Venter, Gertruida J. S.; Roodt, Andreas; Meijboom, Reinout","Polymorphism in iodotris(tri-<i>p</i>-tolylphosphine)silver(I)","Acta Crystallographica Section B","2009","65","2","182","188","10.1107/S0108768109001372","","","0.71069","MoKα","","0.0317","0.0256","","","","0.0584","","","","","","1.066","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104303","10.4056","0.0015","10.4056","0.0015","5.828","0.0012","90","","90","","120","","546.49","0.16","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.82 Ge La3 S7 -","- Ag0.821 Ge La3 S7 -","- Ag1.642 Ge2 La6 S14 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0118","0.0113","","","0.0223","0.0224","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104304","10.3902","0.0015","10.3902","0.0015","5.8425","0.0012","90","","90","","120","","546.23","0.16","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.88 Ce3 Ge S7 -","- Ag0.881 Ce3 Ge S7 -","- Ag1.762 Ce6 Ge2 S14 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0224","0.0214","","","0.0461","0.0464","","","","","","1.057","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104305","10.229","0.0014","10.229","0.0014","5.776","0.0011","90","","90","","120","","523.39","0.14","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.89 Ge Pr3 S7 -","- Ag0.9 Ge Pr3 S7 -","- Ag1.8 Ge2 Pr6 S14 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0264","0.0246","","","0.0509","0.0514","","","","","","1.092","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104306","10.193","0.0014","10.193","0.0014","5.7693","0.0012","90","","90","","120","","519.11","0.15","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.84 Ge Nd3 S7 -","- Ag0.84 Ge Nd3 S7 -","- Ag1.68 Ge2 Nd6 S14 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0161","0.0156","","","0.0345","0.0346","","","","","","1.078","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104307","10.0809","0.0014","10.0809","0.0014","5.7604","0.0012","90","","90","","120","","506.97","0.15","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.74 Ge S7 Sm3 -","- Ag0.735 Ge S7 Sm3 -","- Ag1.47 Ge2 S14 Sm6 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0142","0.014","","","0.0344","0.0344","","","","","","1.169","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104308","9.9637","0.0014","9.9637","0.0014","5.766","0.0012","90","","90","","120","","495.73","0.14","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.63 Gd3 Ge S7 -","- Ag0.62 Gd3 Ge S7 -","- Ag1.24 Gd6 Ge2 S14 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0129","0.0128","","","0.0292","0.0292","","","","","","1.116","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104309","9.9003","0.0014","9.9003","0.0014","5.7654","0.0012","90","","90","","120","","489.39","0.14","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.59 Ge S7 Tb3 -","- Ag0.586 Ge S7 Tb3 -","- Ag1.172 Ge2 S14 Tb6 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.017","0.0169","","","0.0376","0.0376","","","","","","1.173","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104310","9.8003","0.0014","9.8003","0.0014","5.7879","0.0012","90","","90","","120","","481.43","0.14","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.51 Dy3 Ge S7 -","- Ag0.517 Dy3 Ge S7 -","- Ag1.034 Dy6 Ge2 S14 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0162","0.0153","","","0.0313","0.0316","","","","","","1.123","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104311","9.7401","0.0014","9.7401","0.0014","5.7994","0.0012","90","","90","","120","","476.48","0.14","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.5 Ge Ho3 S7 -","- Ag0.5 Ge Ho3 S7 -","- Ag Ge2 Ho6 S14 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.018","0.0173","","","0.0332","0.0333","","","","","","1.189","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104312","9.6921","0.0014","9.6921","0.0014","5.8308","0.0012","90","","90","","120","","474.35","0.14","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.5 Er3 Ge S7 -","- Ag0.5 Er3 Ge S7 -","- Ag Er6 Ge2 S14 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0218","0.0217","","","0.0527","0.0528","","","","","","1.151","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104313","9.809","0.0014","9.809","0.0014","5.8059","0.0012","90","","90","","120","","483.78","0.14","295","2","295","2","","","","","","","","4","P 63","P 6c","173","","","","- Ag0.5 Ge S7 Y3 -","- Ag0.5 Ge S7 Y3 -","- Ag Ge2 S14 Y6 -","2","0.333333","BP5017","Daszkiewicz, Marek; Gulay, Lubomir D.; Lychmanyuk, Olga S.","Ln~3~<i>M</i>~1{-~δ}<i>TX</i>~7~ ‒ quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~δ}GeS~7~ (Ln = La‒Nd, Sm, Gd‒Er and Y; δ = 0.11‒0.50) compounds","Acta Crystallographica Section B","2009","65","2","126","133","10.1107/S010876810900144X","","","0.71073","MoKα","","0.0221","0.021","","","0.0438","0.0441","","","","","","1.123","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104314","6.9006","0.0003","11.8347","0.0006","14.0592","0.0007","81.811","0.004","81.032","0.009","87.541","0.01","1122.31","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Pigment Yellow 213, alpha-phase","","","- C23 H21 N5 O9 -","- C23 H21 N5 O9 -","- C46 H42 N10 O18 -","2","1","OG5034","Schmidt, Martin U.; Brühne, Stefan; Wolf, Alexandra K.; Rech, Anette; Brüning, Jürgen; Alig, Edith; Fink, Lothar; Buchsbaum, Christian; Glinnemann, Jürgen; van de Streek, Jacco; Gozzo, Fabia; Brunelli, Michela; Stowasser, Frank; Gorelik, Tatiana; Mugnaioli, Enrico; Kolb, Ute","Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C~23~H~21~N~5~O~9~","Acta Crystallographica Section B","2009","65","2","189","199","10.1107/S0108768109003759","","","0.40007","synchrotron","","","","","","","","","","1.16","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104315","17.126","0.002","5.036","0.002","42.45","0.01","90","","97.36","0.02","90","","3631","1.7","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H16 Cl N5 O4 -","- C18 H16 Cl N5 O4 -","- C144 H128 Cl8 N40 O32 -","8","1","OG5035","van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.","Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data","Acta Crystallographica Section B","2009","65","2","200","211","10.1107/S0108768108041529","","","1.5418","CuKα","","0.1647","0.0784","","","0.1631","0.1984","","","","","","0.924","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104316","7.5478","0.0014","11.941","0.002","13.53","0.002","103.996","0.014","101.67","0.015","104.491","0.014","1099.9","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H20 F3 N5 O4 S -","- C20 H20 F3 N5 O4 S -","- C40 H40 F6 N10 O8 S2 -","2","1","OG5035","van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.","Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data","Acta Crystallographica Section B","2009","65","2","200","211","10.1107/S0108768108041529","","","0.71073","MoKα","","0.1161","0.0654","","","0.1443","0.1659","","","","","","0.953","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104317","8.6533","0.0007","9.117","0.0006","11.3831","0.0006","74.717","0.002","81.597","0.004","88.982","0.003","856.78","0.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","Pigment Orange 36","","","- C17 H13 Cl N6 O5 -","- C17 H13 Cl N6 O5 -","- C34 H26 Cl2 N12 O10 -","2","1","OG5035","van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.","Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data","Acta Crystallographica Section B","2009","65","2","200","211","10.1107/S0108768108041529","","","1.54056","CuKα~1~","","","","","","","","","","1.05","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104318","7.2689","0.0008","10.3176","0.0014","12.1761","0.0015","96.462","0.006","95.869","0.004","109.849","0.008","843.78","0.19","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Pigment Orange 62","","","- C17 H14 N6 O5 -","- C17 H14 N6 O5 -","- C34 H28 N12 O10 -","2","1","OG5035","van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.","Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data","Acta Crystallographica Section B","2009","65","2","200","211","10.1107/S0108768108041529","","","1.54056","CuKα~1~","","","","","","","","","","1.13","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104319","5.1297","0.00014","9.2292","0.0003","17.4094","0.0006","95.857","0.002","95.5056","0.0017","91.798","0.0013","815.42","0.04","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Pigment Yellow 151","","","- C18 H15 N5 O5 -","- C18 H15 N5 O5 -","- C36 H30 N10 O10 -","2","1","OG5035","van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.","Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data","Acta Crystallographica Section B","2009","65","2","200","211","10.1107/S0108768108041529","","","1.54056","CuKα~1~","","","","","","","","","","1.17","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104320","14.5848","0.0005","8.5448","0.0002","13.7794","0.0004","90","","96.067","0.0019","90","","1707.63","0.09","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Pigment Yellow 154","","","- C18 H14 F3 N5 O3 -","- C18 H14 F3 N5 O3 -","- C72 H56 F12 N20 O12 -","4","1","OG5035","van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.","Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data","Acta Crystallographica Section B","2009","65","2","200","211","10.1107/S0108768108041529","","","1.54056","CuKα~1~","","","","","","","","","","1.17","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104321","22.551","0.0008","4.96366","0.00013","21.2815","0.0006","90","","109.454","0.0013","90","","2246.16","0.12","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pigment Yellow 181","","","- C25 H21 N7 O5 -","- C25 H21 N7 O5 -","- C100 H84 N28 O20 -","4","1","OG5035","van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.","Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data","Acta Crystallographica Section B","2009","65","2","200","211","10.1107/S0108768108041529","","","1.54056","CuKα~1~","","","","","","","","","","1.09","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104322","14.7172","0.0016","5.9852","0.0005","20.7919","0.0013","90","","114.818","0.004","90","","1662.3","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pigment Yellow 194","","","- C18 H17 N5 O4 -","- C18 H17 N5 O4 -","- C72 H68 N20 O16 -","4","1","OG5035","van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.","Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data","Acta Crystallographica Section B","2009","65","2","200","211","10.1107/S0108768108041529","","","1.54056","CuKα~1~","","","","","","","","","","1.15","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104323","5.574","0.003","10.925","0.003","18.801","0.005","98.605","0.019","92.35","0.03","102.77","0.03","1100.8","0.7","203","2","203","2","","","","","","","","7","P -1","-P 1","2","","","","- C16 H16 Ca Cl2 N4 O10 S2 -","- C16 H16 Ca Cl2 N4 O10 S2 -","- C32 H32 Ca2 Cl4 N8 O20 S4 -","2","1","OG5036","Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter","Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data","Acta Crystallographica Section B","2009","65","2","212","222","10.1107/S0108768109001827","","","1.54178","CuKα","","0.0943","0.0548","","","0.1238","0.1432","","","","","","1.018","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104324","10.5951","0.001","11.46","0.0011","15.2829","0.0015","82.876","0.008","70.639","0.008","70.015","0.007","1645.2","0.3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","Pigment Yellow 183 dimethylformamide trisolvate","","","- C25 H31 Ca Cl2 N7 O10 S2 -","- C25 H31 Ca Cl2 N7 O10 S2 -","- C50 H62 Ca2 Cl4 N14 O20 S4 -","2","1","OG5036","Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter","Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data","Acta Crystallographica Section B","2009","65","2","212","222","10.1107/S0108768109001827","","","0.71073","MoKα","","0.0436","0.026","","","0.0522","0.0542","","","","","","0.802","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104325","8.9032","0.0009","26.283","0.004","17.7857","0.0018","90","","93.887","0.008","90","","4152.3","0.9","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","Pigment Yellow 183 dimethylacetamide tetrasolvate","","","- C32 H46 Ca Cl2 N8 O11 S2 -","- C32 H46 Ca Cl2 N8 O11 S2 -","- C128 H184 Ca4 Cl8 N32 O44 S8 -","4","1","OG5036","Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter","Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data","Acta Crystallographica Section B","2009","65","2","212","222","10.1107/S0108768109001827","","","0.71073","MoKα","","0.122","0.0783","","","0.1948","0.211","","","","","","1.019","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104326","8.1479","0.0005","13.1042","0.0008","18.1233","0.0012","90.134","0.005","99.765","0.005","104.181","0.005","1847","0.2","100","2","100","2","","","","","","","","7","P -1","-P 1","2","Pigment Yellow 191 dimethylformamide tetrasolvate","","","- C29 H41 Ca Cl N8 O11 S2 -","- C29 H41 Ca Cl N8 O11 S2 -","- C58 H82 Ca2 Cl2 N16 O22 S4 -","2","1","OG5036","Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter","Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data","Acta Crystallographica Section B","2009","65","2","212","222","10.1107/S0108768109001827","","","0.71073","MoKα","","0.0349","0.0281","","","0.076","0.0773","","","","","","0.972","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104327","5.6894","0.0003","10.5943","0.0006","18.526","0.001","73.316","0.005","87.842","0.003","76.127","0.003","1037.86","0.1","293","2","293","2","","","","","","","","7","P -1","-P 1","2","Pigment Yellow 183, alpha-phase","","","- C16 H12 Ca Cl2 N4 O8 S2 -","- C16 H12 Ca Cl2 N4 O8 S2 -","- C32 H24 Ca2 Cl4 N8 O16 S4 -","2","1","OG5036","Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter","Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data","Acta Crystallographica Section B","2009","65","2","212","222","10.1107/S0108768109001827","","","1.54056","CuKα~1~","","","","","","","","","","1.02","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104328","5.6915","0.0002","10.6053","0.0003","18.5569","0.0006","72.828","0.002","88.271","0.002","76.423","0.001","1039.34","0.06","293","2","293","2","","","","","","","","7","P -1","-P 1","2","Pigment Yellow 191, alpha-phase","","","- C17 H15 Ca Cl N4 O8 S2 -","- C17 H15 Ca Cl N4 O8 S2 -","- C34 H30 Ca2 Cl2 N8 O16 S4 -","2","1","OG5036","Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter","Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data","Acta Crystallographica Section B","2009","65","2","212","222","10.1107/S0108768109001827","","","1.54056","CuKα~1~","","","","","","","","","","1.356","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104329","6.014","0.0001","10.8169","0.0002","18.0938","0.0003","85.677","0.001","86.392","0.001","75.783","0.001","1136.55","0.03","293","2","293","2","","","","","","","","7","P -1","-P 1","2","Pigment Yellow 191, beta-phase","","","- C17 H19 Ca Cl N4 O10 S2 -","- C17 H19 Ca Cl N4 O10 S2 -","- C34 H38 Ca2 Cl2 N8 O20 S4 -","2","1","OG5036","Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter","Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data","Acta Crystallographica Section B","2009","65","2","212","222","10.1107/S0108768109001827","","","0.649819","synchrotron","","","","","","","","","","0.769","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104330","16.7247","0.0018","15.707","0.0016","11.2154","0.0011","90","","90","","90","","2946.2","0.5","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C30 H32 Cl3 N O8 -","- C30 H32 Cl3 N O8 -","- C120 H128 Cl12 N4 O32 -","4","0.5","RY5022","Zeller, Matthias; Lutz Jr, Marlon R.; Becker, Daniel P.","An aza-cyclophane stacked in racemic columnar assemblies: whole-molecule disorder in a two-dimensional solid solution","Acta Crystallographica Section B","2009","65","2","223","229","10.1107/S0108768109002134","","","0.71073","MoKα","","0.0955","0.0768","","","0.2042","0.2223","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104331","12.9673","0.0015","10.7883","0.0013","30.264","0.004","90","","101.796","0.001","90","","4144.4","0.9","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C45.76 H59.52 O6.88 -","- C45.76 H59.52 O6.88 -","- C183.04 H238.08 O27.52 -","4","0.5","RY5026","Bartalucci, Giuditta; Fisher, Stuart; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve; Warren, John E.; Wilkinson, James","X-ray crystal structures of diacetates of 6-s-<i>cis</i> and 6-s-<i>trans</i> astaxanthin and of 7,8-didehydroastaxanthin and 7,8,7',8'-tetradehydroastaxanthin: comparison with free and protein-bound astaxanthins","Acta Crystallographica Section B","2009","65","2","238","247","10.1107/S0108768109004649","","","0.71073","MoKα","","0.1003","0.0854","","","0.2111","0.2179","","","","","","1.109","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2104332","10.6598","0.001","10.1683","0.001","18.294","0.0018","90","","100.7","0.002","90","","1948.4","0.3","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C44 H56 O6 -","- C44 H56 O6 -","- C88 H112 O12 -","2","0.5","RY5026","Bartalucci, Giuditta; Fisher, Stuart; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve; Warren, John E.; Wilkinson, James","X-ray crystal structures of diacetates of 6-s-<i>cis</i> and 6-s-<i>trans</i> astaxanthin and of 7,8-didehydroastaxanthin and 7,8,7',8'-tetradehydroastaxanthin: comparison with free and protein-bound astaxanthins","Acta Crystallographica Section B","2009","65","2","238","247","10.1107/S0108768109004649","","","0.71073","MoKα","","0.0839","0.0653","","","0.1668","0.1749","","","","","","1.079","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2104333","7.7821","0.0004","9.9578","0.0005","11.4162","0.0005","88.126","0.001","78.329","0.001","84.34","0.001","862.08","0.07","100","2","100","2","","","","","","","","3","P 1","P 1","1","","","","- C40 H50 O4 -","- C40 H50 O4 -","- C40 H50 O4 -","1","1","RY5026","Bartalucci, Giuditta; Fisher, Stuart; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve; Warren, John E.; Wilkinson, James","X-ray crystal structures of diacetates of 6-s-<i>cis</i> and 6-s-<i>trans</i> astaxanthin and of 7,8-didehydroastaxanthin and 7,8,7',8'-tetradehydroastaxanthin: comparison with free and protein-bound astaxanthins","Acta Crystallographica Section B","2009","65","2","238","247","10.1107/S0108768109004649","","","0.6709","synchrotron","","0.0475","0.0459","","","0.1245","0.1261","","","","","","1.077","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104334","7.4769","0.0014","10.4729","0.0019","11.633","0.002","75.606","0.002","85.901","0.002","76.389","0.002","857.5","0.3","100","2","100","2","","","","","","","","3","P 1","P 1","1","","","","- C40 H48 O4 -","- C40 H48 O4 -","- C40 H48 O4 -","1","1","RY5026","Bartalucci, Giuditta; Fisher, Stuart; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve; Warren, John E.; Wilkinson, James","X-ray crystal structures of diacetates of 6-s-<i>cis</i> and 6-s-<i>trans</i> astaxanthin and of 7,8-didehydroastaxanthin and 7,8,7',8'-tetradehydroastaxanthin: comparison with free and protein-bound astaxanthins","Acta Crystallographica Section B","2009","65","2","238","247","10.1107/S0108768109004649","","","0.671","synchrotron","","0.0853","0.042","","","0.0926","0.1048","","","","","","1.012","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104335","12.107","0.001","12.107","0.001","11.0911","0.0018","90","","90","","90","","1625.7","0.3","295","2","295","2","","","","","","","","3","P 43","P 4cw","78","CaTeO3","calcium(II) tellurium(IV) oxide - alpha","","- Ca O3 Te -","- Ca O3 Te -","- Ca20 O60 Te20 -","20","5","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0337","0.0298","","","0.0569","0.058","","","","","","1.025","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104336","25.6201","0.0004","10.2408","0.0002","11.3279","0.0002","107.218","0.001","110.245","0.002","33.016","0.001","1519.28","0.06","275","2","275","2","","","","","","","","3","P 1","P 1","1","","calcium(II) tellurium(IV) oxide - beta","","- Ca O3 Te -","- Ca O3 Te -","- Ca18 O54 Te18 -","18","18","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0855","0.0525","","","0.0999","0.113","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104337","25.622","0.0004","10.2426","0.0002","11.3327","0.0002","107.218","0.001","110.245","0.002","33.019","0.001","1520.42","0.06","295","2","295","2","","","","","","","","3","P 1","P 1","1","","calcium(II) tellurium(IV) oxide - beta","","- Ca O3 Te -","- Ca O3 Te -","- Ca18 O54 Te18 -","18","18","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0848","0.0506","","","0.0927","0.1054","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104338","25.6231","0.0004","10.2467","0.0002","11.3413","0.0002","107.232","0.001","110.255","0.002","33.02","0.001","1522.19","0.06","325","2","273","2","","","","","","","","3","P -1","-P 1","2","","calcium(II) tellurium(IV) oxide - beta","","- Ca O3 Te -","- Ca O3 Te -","- Ca18 O54 Te18 -","18","9","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0883","0.051","","","0.0859","0.0943","","","","","","1.122","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104339","25.6225","0.0009","10.2491","0.0004","11.3482","0.0004","107.238","0.001","110.26","0.001","33.022","0.001","1523.47","0.11","350","2","350","2","","","","","","","","3","P -1","-P 1","2","","calcium(II) tellurium(IV) oxide - beta","","- Ca O3 Te -","- Ca O3 Te -","- Ca18 O54 Te18 -","18","9","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0817","0.0427","","","0.0735","0.0832","","","","","","1.022","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104340","25.599","0.0005","10.3871","0.0002","11.2384","0.0003","108.62","0.001","112.398","0.002","32.307","0.002","1476.6","0.1","200","2","200","2","","","","","","","","3","P -1","-P 1","2","","calcium(II) tellurium(IV) oxide - beta prime","","- Ca O3 Te -","- Ca O3 Te -","- Ca18 O54 Te18 -","18","9","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0605","0.0386","","","0.0777","0.0859","","","","","","1.011","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104341","25.6149","0.0004","10.3921","0.0002","11.244","0.0002","108.608","0.001","112.394","0.002","32.313","0.001","1479.25","0.06","250","2","250","2","","","","","","","","3","P -1","-P 1","2","","calcium(II) tellurium(IV) oxide - beta prime","","- Ca O3 Te -","- Ca O3 Te -","- Ca18 O54 Te18 -","18","9","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0595","0.034","","","0.0593","0.0658","","","","","","1.01","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104342","25.6215","0.0005","10.3933","0.0002","11.2481","0.0002","108.604","0.009","112.393","0.013","32.319","0.001","1480.59","0.16","275","2","275","2","","","","","","","","3","P -1","-P 1","2","","calcium(II) tellurium(IV) oxide - beta prime","","- Ca O3 Te -","- Ca O3 Te -","- Ca18 O54 Te18 -","18","9","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0623","0.0344","","","0.0606","0.0679","","","","","","1.013","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104343","8.401","0.0017","5.6913","0.0011","22.68","0.005","90","","110.82","0.03","90","","1013.6","0.3","293","2","293","2","","","","","","","","3","P 1 21 1 (a,b,c-1/4)","P 2ybc","4","","calcium(II) tellurium(IV) oxide - gamma","","- Ca O3 Te -","- Ca O3 Te -","- Ca12 O36 Te12 -","12","","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0503","0.0441","","","0.0955","0.0985","","","","","","1.204","","","","has coordinates,has disorder,has Fobs","277834","2022-09-14","16:39:44",""
"2104344","8.5689","0.0017","5.7805","0.0011","11.553","0.002","90","","109.975","0.003","90","","537.83","0.18","273","2","273","2","","","","","","","","4","P 1 21 1","P 2yb","4","","calcium(II) strontium(II) tellurium(IV) oxide (0.55/0.45/1/3)","","- Ca0.55 O3 Sr0.45 Te -","- Ca0.553667 O3 Sr0.446333 Te -","- Ca3.322 O18 Sr2.678 Te6 -","6","3","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0197","0.0192","","","0.0443","0.0445","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104345","8.4941","0.0006","5.7368","0.0004","11.4562","0.0008","90","","110.081","0.001","90","","524.31","0.06","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","Ca0.77Sr0.23TeO3","calcium(II) strontium(II) tellurium(IV) oxide (0.77/0.23/1/3)","","- Ca0.77 O3 Sr0.23 Te -","- Ca0.771 O3 Sr0.229 Te -","- Ca4.626 O18 Sr1.374 Te6 -","6","3","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","0.71073","MoKα","","0.0194","0.019","","","0.0445","0.045","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104346","8.401","0.0017","5.6913","0.0011","22.68","0.005","90","","110.82","0.03","90","","1013.6","0.3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","calcium(II) tellurium(IV) oxide - gamma MDO2 idealised","","- Ca O3 Te -","- Ca O3 Te -","- Ca12 O36 Te12 -","12","3","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104347","8.5689","0.0017","5.7805","0.0011","11.553","0.002","90","","109.975","0.003","90","","537.83","0.18","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","calcium(II) strontium(II) tellurium(IV) oxide (0.55/0.45/1/3) idealised","","- Ca0.55 O3 Sr0.45 Te -","- Ca O3 Te -","- Ca6 O18 Te6 -","6","3","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104348","8.4941","0.0006","5.7368","0.0004","11.4562","0.0008","90","","110.081","0.001","90","","524.31","0.06","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","calcium(II) strontium(II) tellurium(IV) oxide (0.77/0.23/1/3) - idealised","","- Ca O3 Te -","- Ca O3 Te -","- Ca6 O18 Te6 -","6","3","SN5078","Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald","Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~","Acta Crystallographica Section B","2009","65","2","167","181","10.1107/S0108768109002997","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104349","11.1992","0.0001","5.4662","0.0001","13.7267","0.0002","90","","107.256","0.001","90","","802.49","0.02","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","coumarin-3-carboxylic acid","","","- C10 H6 O4 -","- C10 H6 O4 -","- C40 H24 O16 -","4","1","SO5021","Howard, Judith A. K.; Mahon, Mary F.; Raithby, Paul R.; Sparkes, Hazel A.","<i>Trans</i>-cinnamic acid and coumarin-3-carboxylic acid: experimental charge-density studies to shed light on [2+2] cycloaddition reactions","Acta Crystallographica Section B","2009","65","2","230","237","10.1107/S0108768109001566","","","0.71073","MoKα","","0.028","0.016","","","","0.014","","","","","","1.669","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104350","5.5504","0.0001","17.5427","0.0001","7.7161","0.0001","90","","96.296","0.001","90","","746.778","0.017","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","trans-cinnamic acid","","","- C9 H8 O2 -","- C9 H8 O2 -","- C36 H32 O8 -","4","1","SO5021","Howard, Judith A. K.; Mahon, Mary F.; Raithby, Paul R.; Sparkes, Hazel A.","<i>Trans</i>-cinnamic acid and coumarin-3-carboxylic acid: experimental charge-density studies to shed light on [2+2] cycloaddition reactions","Acta Crystallographica Section B","2009","65","2","230","237","10.1107/S0108768109001566","","","0.71073","MoKα","","0.038","0.018","","","","0.014","","","","","","1.741","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104351","10.37908","0.00011","8.55572","0.00009","9.35394","0.0001","90","","98.4667","0.0009","90","","821.582","0.015","298","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Mn0.6 O7 V2 Zn1.4 -","- Mn0.6 O7 V2 Zn1.4 -","- Mn3.6 O42 V12 Zn8.4 -","6","0.75","WH5004","Knowles, Kevin M.; Vickers, Mary E.; Sil, Anjan; Han, Yung-Hoe; Jaffrenou, Périne","X-ray powder diffraction and electron diffraction studies of the thortveitite-related <i>L</i> phase, (Zn,Mn)~2~V~2~O~7~","Acta Crystallographica Section B","2009","65","2","160","166","10.1107/S0108768108042444","","","1.5418","CuKα","","0.032","","","","","","","","1.15","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104352","6.425","0.002","6.522","0.002","22.716","0.006","90","","90.739","0.011","90","","951.8","0.5","100","","100","","","","","","","","","5","P21(\a0\g)0","","","","(6R,7aS)-6-(tert-Butyl-dimethyl-silanyloxy)-1-hydroxy-2-phenyl-5,6,7,7a- tetrahydro-pyrrolizin-3-one","","- C19 H27 N O3 Si -","- C19 H27 N O3 Si -","- C38 H54 N2 O6 Si2 -","2","","BK5084","Wagner, Trixie; Schönleber, Andreas","A non-mathematical introduction to the superspace description of modulated structures","Acta Crystallographica Section B","2009","65","3","249","268","10.1107/S0108768109015614","","","1.5418","CuKα","","0.0424","0.0363","","","0.0412","0.0418","","","","","","2.38","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104353","14.3479","0.001","15.2867","0.0011","8.6765","0.0006","90","","90","","90","","1903","0.2","294","2","294","2","","","","","","","","4","P n a 21","P 2c -2n","33","Hantzsch 1,4-dihydropyridine ester","diethyl-2,6-dimethyl-1,4 dihydro-4-(3-nitrophenyl)-3,5-pyridine dicarboxylate","","- C19 H22 N2 O6 -","- C19 H22 N2 O6 -","- C76 H88 N8 O24 -","4","1","EB5001","Rathore, R. S.; Reddy, B. Palakshi; Vijayakumar, V.; Ragavan, R. Venkat; Narasimhamurthy, T.","Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs","Acta Crystallographica Section B","2009","65","3","375","381","10.1107/S0108768109004832","","","0.71073","MoKα","","0.0635","0.0454","","","0.0984","0.1072","","","","","","1.111","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104354","7.553","0.0009","13.5745","0.0016","19.154","0.002","90","","90","","90","","1963.8","0.4","294","2","294","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Hantzsch 1,4-dihydropyridine ester","diethyl-2,6-dimethyl-1,4-dihydro-4-(4-hydroxy-3-methoxyphenyl)- 3,5-pyridine dicarboxylate","","- C20 H25 N O6 -","- C20 H25 N O6 -","- C80 H100 N4 O24 -","4","1","EB5001","Rathore, R. S.; Reddy, B. Palakshi; Vijayakumar, V.; Ragavan, R. Venkat; Narasimhamurthy, T.","Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs","Acta Crystallographica Section B","2009","65","3","375","381","10.1107/S0108768109004832","","","0.71073","MoKα","","0.136","0.0679","","","0.1661","0.222","","","","","","1.035","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104355","9.7834","0.0007","7.4749","0.0005","26.6788","0.0018","90","","98.171","0.001","90","","1931.2","0.2","294","2","294","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Hantzsch 1,4-dihydropyridine ester","diethyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine- 3,5-dicarboxylate","","- C20 H25 N O5 -","- C20 H25 N O5 -","- C80 H100 N4 O20 -","4","1","EB5001","Rathore, R. S.; Reddy, B. Palakshi; Vijayakumar, V.; Ragavan, R. Venkat; Narasimhamurthy, T.","Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs","Acta Crystallographica Section B","2009","65","3","375","381","10.1107/S0108768109004832","","","0.71073","MoKα","","0.0799","0.053","","","0.1331","0.1491","","","","","","1.05","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104356","8.842","0.0007","16.0785","0.0014","11.2188","0.001","90","","104.606","0.002","90","","1543.4","0.2","294","2","294","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Hantzsch 1,4-dihydropyridine ester analog","3, 5-diacetyl-2, 6-dimethyl -1, 4 dihydro-4-(3-nitrophenyl)-3, 5-pyridine","","- C17 H18 N2 O4 -","- C17 H18 N2 O4 -","- C68 H72 N8 O16 -","4","1","EB5001","Rathore, R. S.; Reddy, B. Palakshi; Vijayakumar, V.; Ragavan, R. Venkat; Narasimhamurthy, T.","Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs","Acta Crystallographica Section B","2009","65","3","375","381","10.1107/S0108768109004832","","","0.71073","MoKα","","0.1063","0.0646","","","0.1118","0.1264","","","","","","1.107","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104357","5.797","0.003","5.797","0.003","13.301","0.003","90","","90","","120","","387.1","0.3","293","","293","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","Bariumvandate","","","- Ba O11 V6 -","- Ba O11 V6 -","- Ba2 O22 V12 -","2","0.0833333","EB5003","Friese, Karen; Kanke, Yasushi; Grzechnik, Andrzej","Characterization of the pressure-induced second-order phase transition in the mixed-valence vanadate BaV~6~O~11~","Acta Crystallographica Section B","2009","65","3","326","333","10.1107/S010876810901444X","","","0.71073","MoKα","","0.0673","0.0367","","","0.0282","0.0314","","","","","","1.39","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104358","5.785","0.003","5.785","0.003","13.266","0.004","90","","90","","120","","384.5","0.3","293","","293","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","Bariumvandadate","","","- Ba O11 V6 -","- Ba O11 V6 -","- Ba2 O22 V12 -","2","0.0833333","EB5003","Friese, Karen; Kanke, Yasushi; Grzechnik, Andrzej","Characterization of the pressure-induced second-order phase transition in the mixed-valence vanadate BaV~6~O~11~","Acta Crystallographica Section B","2009","65","3","326","333","10.1107/S010876810901444X","","","0.71073","MoKα","","0.0984","0.0321","","","0.0246","0.0319","","","","","","1.02","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104359","5.775","0.003","5.775","0.003","13.238","0.004","90","","90","","120","","382.3","0.3","293","","293","","","","","","","","","3","P 63 m c","P 6c -2c","186","Bariumvanadate","","","- Ba O11 V6 -","- Ba O11 V6 -","- Ba2 O22 V12 -","2","0.166667","EB5003","Friese, Karen; Kanke, Yasushi; Grzechnik, Andrzej","Characterization of the pressure-induced second-order phase transition in the mixed-valence vanadate BaV~6~O~11~","Acta Crystallographica Section B","2009","65","3","326","333","10.1107/S010876810901444X","","","0.71073","MoKα","","0.0891","0.0284","","","0.0193","0.0253","","","","","","0.75","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104360","5.763","0.003","5.763","0.003","13.206","0.004","90","","90","","120","","379.8","0.3","293","","293","","","","","","","","","3","P 63 m c","P 6c -2c","186","Bariumvandate","","","- Ba O11 V6 -","- Ba O11 V6 -","- Ba2 O22 V12 -","2","0.166667","EB5003","Friese, Karen; Kanke, Yasushi; Grzechnik, Andrzej","Characterization of the pressure-induced second-order phase transition in the mixed-valence vanadate BaV~6~O~11~","Acta Crystallographica Section B","2009","65","3","326","333","10.1107/S010876810901444X","","","0.71073","MoKα","","0.0757","0.0274","","","0.0214","0.0266","","","","","","0.77","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104361","5.754","0.003","5.754","0.003","13.182","0.004","90","","90","","120","","378","0.3","293","","293","","","","","","","","","3","P 63 m c","P 6c -2c","186","Bariumvanadate","","","- Ba O11 V6 -","- Ba O11 V6 -","- Ba2 O22 V12 -","2","0.166667","EB5003","Friese, Karen; Kanke, Yasushi; Grzechnik, Andrzej","Characterization of the pressure-induced second-order phase transition in the mixed-valence vanadate BaV~6~O~11~","Acta Crystallographica Section B","2009","65","3","326","333","10.1107/S010876810901444X","","","0.71073","MoKα","","0.0637","0.0318","","","0.025","0.0276","","","","","","0.95","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104362","5.746","0.003","5.746","0.003","13.16","0.004","90","","90","","120","","376.3","0.3","293","","293","","","","","","","","","3","P 63 m c","P 6c -2c","186","Bariumvanadate","","","- Ba O11 V6 -","- Ba O11 V6 -","- Ba2 O22 V12 -","2","0.166667","EB5003","Friese, Karen; Kanke, Yasushi; Grzechnik, Andrzej","Characterization of the pressure-induced second-order phase transition in the mixed-valence vanadate BaV~6~O~11~","Acta Crystallographica Section B","2009","65","3","326","333","10.1107/S010876810901444X","","","0.71073","MoKα","","0.071","0.0308","","","0.025","0.0279","","","","","","0.92","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104363","5.739","0.004","5.739","0.004","13.144","0.004","90","","90","","120","","374.9","0.4","293","","293","","","","","","","","","3","P 63 m c","P 6c -2c","186","Bariumvanadate","","","- Ba O11 V6 -","- Ba O11 V6 -","- Ba2 O22 V12 -","2","0.166667","EB5003","Friese, Karen; Kanke, Yasushi; Grzechnik, Andrzej","Characterization of the pressure-induced second-order phase transition in the mixed-valence vanadate BaV~6~O~11~","Acta Crystallographica Section B","2009","65","3","326","333","10.1107/S010876810901444X","","","0.71069","MoKα","","0.0842","0.0267","","","0.0203","0.027","","","","","","0.69","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104364","7.0915","0.0003","9.2149","0.0004","11.6015","0.0005","90","","97.865","0.001","90","","751","0.06","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","GW5002","Bouhmaida, Nouzha; Bonhomme, François; Guillot, Benoît; Jelsch, Christian; Ghermani, Nour Eddine","Charge density and electrostatic potential analyses in paracetamol","Acta Crystallographica Section B","2009","65","3","363","374","10.1107/S0108768109008271","","","0.71073","MoKα","","","0.018","","","","0.0205","","","","","","0.887","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104365","9.1646","0.0009","9.2029","0.0008","9.2102","0.0008","95.858","0.006","96.29","0.007","96.507","0.002","761.97","0.12","294","","294","","","","","","","","","4","P -1","-P 1","2","","","","- Cl Cu2 H3 O3 -","- Cl Cu2 H3 O3 -","- Cl8 Cu16 H24 O24 -","8","4","HW5003","Malcherek, Thomas; Schlüter, Jochen","Structures of the pseudo-trigonal polymorphs of Cu~2~(OH)~3~Cl","Acta Crystallographica Section B","2009","65","3","334","341","10.1107/S0108768109013901","","","0.71073","MoKα","","0.0595","0.0414","","","0.1632","0.1907","","","","","","1.33","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104366","6.1226","0.0003","6.8346","0.0004","9.1841","0.0006","90","","99.577","0.004","90","","378.96","0.04","294","","294","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl Cu2 H3 O3 -","- Cl Cu2 H3 O3 -","- Cl4 Cu8 H12 O12 -","4","1","HW5003","Malcherek, Thomas; Schlüter, Jochen","Structures of the pseudo-trigonal polymorphs of Cu~2~(OH)~3~Cl","Acta Crystallographica Section B","2009","65","3","334","341","10.1107/S0108768109013901","","","0.71073","MoKα","","0.0673","0.0403","","","0.103","0.1223","","","","","","1.08","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104367","6.241","0.002","8.214","0.003","10.411","0.005","94.92","0.04","106","0.05","107.55","0.03","480.8","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Calcium tartrate tetrahydrate","Calcium tartrate tetrahydrate","","- C4 H12 Ca O10 -","- C4 H12 Ca O10 -","- C8 H24 Ca2 O20 -","2","1","KD5029","Le Bail, A.; Bazin, D.; Daudon, M.; Brochot, A.; Robbez-Masson, V.; Maisonneuve, V.","Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary stones","Acta Crystallographica Section B","2009","65","3","350","354","10.1107/S0108768109013688","","","0.71069","MoKα","","0.1122","0.0647","","","0.1655","0.1874","","","","","","1.055","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104368","11.4912","0.0001","11.4912","0.0001","16.789","0.0002","90","","90","","90","","2216.95","0.04","120","2","120","2","","","","","","","","6","P 41","P 4w","76","","","","- C18 H24 N5 O2 P3 S2 -","- C18 H24 N5 O2 P3 S2 -","- C72 H96 N20 O8 P12 S8 -","4","1","RY5024","Coles, Simon; Davies, David; Hursthouse, Michael; Yeşilot, Serkan; Çoşut, Bünyemin; Kılıç, Adem","Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenes <i>via</i> chiral high-performance liquid chromatography","Acta Crystallographica Section B","2009","65","3","355","362","10.1107/S0108768109006120","","","0.71073","MoKα","","0.0193","0.0188","","","0.0491","0.0494","","","","","","1.039","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104369","11.4899","0.0001","11.4899","0.0001","16.7827","0.0002","90","","90","","90","","2215.62","0.04","120","2","120","2","","","","","","","","6","P 43","P 4cw","78","","","","- C18 H24 N5 O2 P3 S2 -","- C18 H24 N5 O2 P3 S2 -","- C72 H96 N20 O8 P12 S8 -","4","1","RY5024","Coles, Simon; Davies, David; Hursthouse, Michael; Yeşilot, Serkan; Çoşut, Bünyemin; Kılıç, Adem","Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenes <i>via</i> chiral high-performance liquid chromatography","Acta Crystallographica Section B","2009","65","3","355","362","10.1107/S0108768109006120","","","0.71073","MoKα","","0.0304","0.0275","","","0.0645","0.0661","","","","","","1.033","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104370","38.7541","0.0016","10.1505","0.0004","10.555","0.0005","90","","90","","90","","4152.1","0.3","120","2","120","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C18 H24 N5 O4 P3 -","- C18 H24 N5 O4 P3 -","- C144 H192 N40 O32 P24 -","8","1","RY5024","Coles, Simon; Davies, David; Hursthouse, Michael; Yeşilot, Serkan; Çoşut, Bünyemin; Kılıç, Adem","Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenes <i>via</i> chiral high-performance liquid chromatography","Acta Crystallographica Section B","2009","65","3","355","362","10.1107/S0108768109006120","","","0.71073","MoKα","","0.0762","0.0619","","","0.125","0.1348","","","","","","1.081","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104371","10.492","0.0001","10.492","0.0001","16.6645","0.0003","90","","90","","120","","1588.69","0.04","120","2","120","2","","","","","","","","5","P 32","P 32","145","","","","- C18 H24 N5 O4 P3 -","- C18 H24 N5 O4 P3 -","- C54 H72 N15 O12 P9 -","3","1","RY5024","Coles, Simon; Davies, David; Hursthouse, Michael; Yeşilot, Serkan; Çoşut, Bünyemin; Kılıç, Adem","Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenes <i>via</i> chiral high-performance liquid chromatography","Acta Crystallographica Section B","2009","65","3","355","362","10.1107/S0108768109006120","","","0.71073","MoKα","","0.0293","0.0288","","","0.071","0.0715","","","","","","1.021","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104372","6.3073","0.0001","17.6438","0.0004","9.5481","0.0002","90","","96.552","0.001","90","","1055.62","0.04","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H24 N5 O4 P3 -","- C18 H24 N5 O4 P3 -","- C36 H48 N10 O8 P6 -","2","1","RY5024","Coles, Simon; Davies, David; Hursthouse, Michael; Yeşilot, Serkan; Çoşut, Bünyemin; Kılıç, Adem","Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenes <i>via</i> chiral high-performance liquid chromatography","Acta Crystallographica Section B","2009","65","3","355","362","10.1107/S0108768109006120","","","0.71073","MoKα","","0.0294","0.0282","","","0.0645","0.0654","","","","","","1.01","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104373","19.1663","0.0001","19.1663","0.0001","19.1663","0.0001","90","","90","","90","","7040.68","0.06","293","2","293","2","","","","","","","","2","F -4 3 m","F -4 2 3","216","","","","- Al282.23 Ta161.77 -","- Al282.066 Ta161.774 -","- Al282.066 Ta161.774 -","1","0.0104167","SN5082","Weber, Thomas; Dshemuchadse, Julia; Kobas, Miroslav; Conrad, Matthias; Harbrecht, Bernd; Steurer, Walter","Large, larger, largest ‒ a family of cluster-based tantalum copper aluminides with giant unit cells. I. Structure solution and refinement","Acta Crystallographica Section B","2009","65","3","308","317","10.1107/S0108768109014001","","","0.71073","MoKα","","0.0602","0.0383","","","0.0807","0.0843","","","","","","0.895","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104374","45.376","0.001","45.376","0.001","45.376","0.001","90","","90","","90","","93428","4","293","2","293","2","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Al3339.8 Cu231.95 Ta2336 -","- Al3339.98 Cu231.992 Ta2335.84 -","- Al3339.98 Cu231.992 Ta2335.84 -","1","0.0104167","SN5082","Weber, Thomas; Dshemuchadse, Julia; Kobas, Miroslav; Conrad, Matthias; Harbrecht, Bernd; Steurer, Walter","Large, larger, largest ‒ a family of cluster-based tantalum copper aluminides with giant unit cells. I. Structure solution and refinement","Acta Crystallographica Section B","2009","65","3","308","317","10.1107/S0108768109014001","","","0.6926","synchrotron","","0.019","0.0186","","","0.0457","0.0459","","","","","","1.077","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104375","71.49","0.004","71.49","0.004","71.49","0.004","90","","90","","90","","365373","4","293","2","293","2","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Al12827.56 Cu1244.05 Ta9063 -","- Al12828.3 Cu1243.39 Ta9062.6 -","- Al12828.3 Cu1243.39 Ta9062.6 -","1","0.0104167","SN5082","Weber, Thomas; Dshemuchadse, Julia; Kobas, Miroslav; Conrad, Matthias; Harbrecht, Bernd; Steurer, Walter","Large, larger, largest ‒ a family of cluster-based tantalum copper aluminides with giant unit cells. I. Structure solution and refinement","Acta Crystallographica Section B","2009","65","3","308","317","10.1107/S0108768109014001","","","0.7085","synchrotron","","0.0237","0.0237","","","0.0611","0.0611","","","","","","1.123","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104376","5.51848","0.00004","5.51848","0.00004","13.78476","0.00015","90","","90","","120","","363.554","0.005","","","50","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.05 Na0.95 Nb O3 -","- K0.05 Na0.95 Nb O3 -","- K0.3 Na5.7 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.96","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104377","5.51972","0.00005","5.51972","0.00005","13.7835","0.00016","90","","90","","120","","363.684","0.006","","","100","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.05 Na0.95 Nb O3 -","- K0.05 Na0.95 Nb O3 -","- K0.3 Na5.7 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.87","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104378","5.52229","0.00005","5.52229","0.00005","13.78243","0.00016","90","","90","","120","","363.995","0.006","","","150","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.05 Na0.95 Nb O3 -","- K0.05 Na0.95 Nb O3 -","- K0.3 Na5.7 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.9","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104379","5.52539","0.00005","5.52539","0.00005","13.78058","0.00017","90","","90","","120","","364.354","0.006","","","200","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.05 Na0.95 Nb O3 -","- K0.05 Na0.95 Nb O3 -","- K0.3 Na5.7 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.9","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104380","5.52922","0.00005","5.52922","0.00005","13.77931","0.00017","90","","90","","120","","364.826","0.006","","","250","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.05 Na0.95 Nb O3 -","- K0.05 Na0.95 Nb O3 -","- K0.3 Na5.7 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.91","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104381","5.59214","0.00006","5.59214","0.00006","13.843","0.0002","90","","90","","120","","374.901","0.008","","","100","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","- K1.8 Na4.2 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.65","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104382","5.59326","0.00006","5.59326","0.00006","13.8432","0.0002","90","","90","","120","","375.057","0.008","","","120","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","- K1.8 Na4.2 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.65","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104383","5.59447","0.00006","5.59447","0.00006","13.8429","0.0003","90","","90","","120","","375.211","0.01","","","140","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","- K1.8 Na4.2 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.67","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104384","5.59575","0.00006","5.59575","0.00006","13.8429","0.0003","90","","90","","120","","375.383","0.01","","","160","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","- K1.8 Na4.2 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.7","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104385","5.59717","0.0001","5.59717","0.0001","13.8423","0.0004","90","","90","","120","","375.557","0.014","","","180","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","- K1.8 Na4.2 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","2.05","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104386","5.60123","0.00012","7.79834","0.00015","5.548","0.00014","90","","90.051","0.004","90","","242.338","0.009","","","300","","","","","","","","","4","P 1 m 1","P -2y","6","","Sodium Potassium Niobate","","- K0.05 Na0.95 Nb O3 -","- K0.05 Na0.95 Nb O3 -","- K0.2 Na3.8 Nb4 O12 -","4","2","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.73","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104387","5.5298","0.0003","5.5298","0.0003","13.7692","0.0011","90","","90","","120","","364.63","0.04","","","300","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Sodium Potassium Niobate","","- K0.05 Na0.95 Nb O3 -","- K0.05 Na0.95 Nb O3 -","- K0.3 Na5.7 Nb6 O18 -","6","0.333333","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.73","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104388","5.65868","0.00012","3.93856","0.00005","5.6248","0.00013","90","","90.073","0.003","90","","125.36","0.004","","","200","","","","","","","","","4","P 1 m 1","P -2y","6","","Sodium Potassium Niobate","","- K0.3 Na0.7 Nb O3 -","- K0.3 Na0.7 Nb O3 -","- K0.6 Na1.4 Nb2 O6 -","2","1","WF5039","Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.","Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)","Acta Crystallographica Section B","2009","65","3","291","299","10.1107/S0108768109011057","powder diffraction","neutron","1.6","Neutron","","","","","","","","","","1.42","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104389","15.0501","0.0005","5.9011","0.0003","7.5322","0.0005","90","","101.566","","90","","655.37","0.06","298","","293","","","","","","","","","4","P 1 21/m 1","-P 2yb","","","","","- Bi O6 Pb2 V -","- Bi O6 Pb2 V -","- Bi4 O24 Pb8 V4 -","4","1","BP5019","Roussel, Pascal; Labidi, Olfa; Huve, Marielle; Drache, Michel; Wignacourt, Jean-Pierre; Petricek, Vaclav","The incommensurately modulated crystal structure of β-Pb~2~BiVO~6~: interpretation of the phase transition α →β \ρightarrow δ and conduction properties of related materials","Acta Crystallographica Section B","2009","65","4","416","425","10.1107/S0108768109020898","","","0.71073","MoKα","","0.0362","0.0362","","","0.0321","0.0321","","","","","","1.07","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104390","13.1528","0.0002","13.7179","0.0002","16.5876","0.0002","87.8019","0.0012","70.8182","0.0013","83.8446","0.0014","2810.41","0.07","120","","120","","","","","","","","","5","P -1","-P 1","2","","","","- C90 H150 N24 O24 P6 -","- C90 H150 N24 O24 P6 -","- C90 H150 N24 O24 P6 -","1","0.5","BP5021","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Della Védova, Carlos O.","Synthesis, crystal structure and spectroscopic properties of a novel carbacylamidophosphate: <i>N</i>-(3-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(<i>tert</i>-butyl)phosphoric triamide","Acta Crystallographica Section B","2009","65","4","502","508","10.1107/S0108768109020023","","","0.71073","MoKα","","0.0692","0.0416","","","0.0432","0.0443","","","","","","1.79","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104391","4.4387","0.0006","4.4387","0.0006","19.942","0.004","90","","90","","120","","340.26","0.09","293","2","293","2","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B Be2 F2 O3 Tl -","- B Be2 F2 O3 Tl -","- B3 Be6 F6 O9 Tl3 -","3","0.166667","BP5022","McMillen, Colin D.; Hu, Jia; VanDerveer, Donald; Kolis, Joseph W.","Trigonal structures of <i>A</i>Be~2~BO~3~F~2~ (<i>A</i> = Rb, Cs, Tl) crystals","Acta Crystallographica Section B","2009","65","4","445","449","10.1107/S0108768109024161","","","0.71073","MoKα","","0.0378","0.0349","","","0.0832","0.0844","","","","","","1.195","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104392","4.4387","0.0006","4.4387","0.0006","19.82","0.004","90","","90","","120","","338.18","0.09","293","2","293","2","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B Be2 F2 O3 Rb -","- B Be2 F2 O3 Rb -","- B3 Be6 F6 O9 Rb3 -","3","0.166667","BP5022","McMillen, Colin D.; Hu, Jia; VanDerveer, Donald; Kolis, Joseph W.","Trigonal structures of <i>A</i>Be~2~BO~3~F~2~ (<i>A</i> = Rb, Cs, Tl) crystals","Acta Crystallographica Section B","2009","65","4","445","449","10.1107/S0108768109024161","","","0.71073","MoKα","","0.0362","0.036","","","0.0808","0.0808","","","","","","1.18","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104393","4.4575","0.0006","4.4575","0.0006","21.31","0.004","90","","90","","120","","366.69","0.1","293","2","293","2","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B Be2 Cs F2 O3 -","- B Be2 Cs F2 O3 -","- B3 Be6 Cs3 F6 O9 -","3","0.166667","BP5022","McMillen, Colin D.; Hu, Jia; VanDerveer, Donald; Kolis, Joseph W.","Trigonal structures of <i>A</i>Be~2~BO~3~F~2~ (<i>A</i> = Rb, Cs, Tl) crystals","Acta Crystallographica Section B","2009","65","4","445","449","10.1107/S0108768109024161","","","0.71073","MoKα","","0.0156","0.0156","","","0.0341","0.0341","","","","","","1.247","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104394","13.6371","0.0005","13.6689","0.0005","13.728","0.0005","90","","90","","90","","2558.96","0.16","298","","298","","","","","","","","","4","P b c a","-P 2ac 2ab","61","cesium magnesium leucite","dicesium magnesium pentasilicate","","- Cs2 Mg O12 Si5 -","- Cs2 Mg O12 Si5 -","- Cs16 Mg8 O96 Si40 -","8","1","HW5004","Bell, A. M. T.; Henderson, C. M. B.","Crystal structures and cation ordering in Cs~2~MgSi~5~O~12~, Rb~2~MgSi~5~O~12~ and Cs~2~ZnSi~5~O~12~ leucites","Acta Crystallographica Section B","2009","65","4","435","444","10.1107/S0108768109024860","powder diffraction","","0.993773","Synchrotron","","0.0555","","","","","","","","2.786","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104395","13.422","0.001","13.406","0.001","13.73","0.001","90","","90","","90","","2470.5","0.3","298","","298","","","","","","","","","4","P b c a","-P 2ac 2ab","61","rubidium magnesium leucite","dicesium rubidium pentasilicate","","- Mg O12 Rb2 Si5 -","- Mg O12 Rb2 Si5 -","- Mg8 O96 Rb16 Si40 -","8","1","HW5004","Bell, A. M. T.; Henderson, C. M. B.","Crystal structures and cation ordering in Cs~2~MgSi~5~O~12~, Rb~2~MgSi~5~O~12~ and Cs~2~ZnSi~5~O~12~ leucites","Acta Crystallographica Section B","2009","65","4","435","444","10.1107/S0108768109024860","powder diffraction","","1.5051","Synchrotron","","0.0662","","","","","","","","2.152","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104396","13.6415","0.0009","13.6233","0.0008","13.6653","0.0009","90","","90","","90","","2539.6","0.3","298","","298","","","","","","","","","4","P b c a","-P 2ac 2ab","61","cesium zinc leucite","dicesium zinc pentasilicate","","- Cs2 O12 Si5 Zn -","- Cs2 O12 Si5 Zn -","- Cs16 O96 Si40 Zn8 -","8","1","HW5004","Bell, A. M. T.; Henderson, C. M. B.","Crystal structures and cation ordering in Cs~2~MgSi~5~O~12~, Rb~2~MgSi~5~O~12~ and Cs~2~ZnSi~5~O~12~ leucites","Acta Crystallographica Section B","2009","65","4","435","444","10.1107/S0108768109024860","powder diffraction","","0.993773","Synchrotron","","0.0875","","","","","","","","1.675","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104397","8.425","0.0002","35.973","0.0008","9.0586","0.0002","90","","91.942","0.002","90","","2743.84","0.11","80","2","80","2","","","","","","","","8","P 1 21/a 1","-P 2yab","14","","","","- C24 H18 Cl4 F6 Fe N4 O2 P -","- C24 H18 Cl4 F6 Fe N4 O2 P -","- C96 H72 Cl16 F24 Fe4 N16 O8 P4 -","4","1","OG5037","Collet, Eric; Boillot, Marie-Laure; Hebert, Johan; Moisan, Nicolas; Servol, Marina; Lorenc, Maciej; Toupet, Loïc; Buron-Le Cointe, Marylise; Tissot, Antoine; Sainton, Joelle","Polymorphism in the spin-crossover ferric complexes [(TPA)Fe^III^(TCC)]PF~6~","Acta Crystallographica Section B","2009","65","4","474","480","10.1107/S0108768109021508","","","0.71069","MoKα","","0.067","0.0537","","","0.104","0.1093","","","","","","1.196","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104398","8.3086","0.0002","36.1529","0.0008","9.1975","0.0002","90","","90","","90","","2762.74","0.11","80","2","80","2","","","","","","","","8","P n a 21","P 2c -2n","33","","","","- C24 H18 Cl4 F6 Fe N4 O2 P -","- C24 H18 Cl4 F6 Fe N4 O2 P -","- C96 H72 Cl16 F24 Fe4 N16 O8 P4 -","4","1","OG5037","Collet, Eric; Boillot, Marie-Laure; Hebert, Johan; Moisan, Nicolas; Servol, Marina; Lorenc, Maciej; Toupet, Loïc; Buron-Le Cointe, Marylise; Tissot, Antoine; Sainton, Joelle","Polymorphism in the spin-crossover ferric complexes [(TPA)Fe^III^(TCC)]PF~6~","Acta Crystallographica Section B","2009","65","4","474","480","10.1107/S0108768109021508","","","0.71069","MoKα","","0.0709","0.0412","","","0.0629","0.0676","","","","","","0.801","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104399","8.6788","0.0006","37.001","0.002","9.2881","0.0005","90","","91.255","0.002","90","","2981.9","0.3","400","1","400","2","","","","","","","","8","P 1 21/a 1","-P 2yab","14","","","","- C24 H18 Cl4 F6 Fe N4 O2 P -","- C24 H18 Cl4 F6 Fe N4 O2 P -","- C96 H72 Cl16 F24 Fe4 N16 O8 P4 -","4","1","OG5037","Collet, Eric; Boillot, Marie-Laure; Hebert, Johan; Moisan, Nicolas; Servol, Marina; Lorenc, Maciej; Toupet, Loïc; Buron-Le Cointe, Marylise; Tissot, Antoine; Sainton, Joelle","Polymorphism in the spin-crossover ferric complexes [(TPA)Fe^III^(TCC)]PF~6~","Acta Crystallographica Section B","2009","65","4","474","480","10.1107/S0108768109021508","","","0.71069","MoKα","","0.1882","0.0463","","","0.0998","0.1236","","","","","","0.712","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104400","8.561","0.002","37.414","0.009","9.452","0.002","90","","90","","90","","3027.5","1.2","400","2","400","2","","","","","","","","8","P n a 21","P 2c -2n","33","","","","- C24 H18 Cl4 F6 Fe N4 O2 P -","- C24 H18 Cl4 F6 Fe N4 O2 P -","- C96 H72 Cl16 F24 Fe4 N16 O8 P4 -","4","1","OG5037","Collet, Eric; Boillot, Marie-Laure; Hebert, Johan; Moisan, Nicolas; Servol, Marina; Lorenc, Maciej; Toupet, Loïc; Buron-Le Cointe, Marylise; Tissot, Antoine; Sainton, Joelle","Polymorphism in the spin-crossover ferric complexes [(TPA)Fe^III^(TCC)]PF~6~","Acta Crystallographica Section B","2009","65","4","474","480","10.1107/S0108768109021508","","","0.71069","MoKα","","0.186","0.0374","","","0.0843","0.1003","","","","","","0.529","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104401","8.1883","0.0004","10.6394","0.0005","20.4761","0.001","90","","90","","99.37","0.002","1760.05","0.15","300","2","150","2","","","","","","","","4","P 1 1 21","P 2c","4","Benzocaine","ethyl 4-aminobenzoate","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C72 H88 N8 O16 -","8","4","SO5027","Chan, Eric J.; Rae, A. David; Welberry, T. Richard","On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II)","Acta Crystallographica Section B","2009","65","4","509","515","10.1107/S0108768109018898","","","0.71069","MoKα","","0.115","0.065","","","0.091","0.098","","","","","","2.103","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104402","8.257","0.0007","5.5009","0.0004","19.956","0.002","90","","91.699","0.004","90","","906.02","0.14","300","2","300","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","benzocaine","ethyl 4-aminobenzoate","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","SO5027","Chan, Eric J.; Rae, A. David; Welberry, T. Richard","On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II)","Acta Crystallographica Section B","2009","65","4","509","515","10.1107/S0108768109018898","","","0.71073","MoKα","","0.0668","0.0405","","","0.1021","0.1221","","","","","","1.013","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104403","8.2424","0.0004","5.3111","0.0003","20.9044","0.0012","90","","90","","90","","915.12","0.09","300","2","300","2","","","","","","","","4","P 21 21 21","P_2n_2a","","benzocaine","ethyl 4-aminobenzoate","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","SO5027","Chan, Eric J.; Rae, A. David; Welberry, T. Richard","On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II)","Acta Crystallographica Section B","2009","65","4","509","515","10.1107/S0108768109018898","","","0.71069","MoKα","","0.0495","0.0392","","","0.1035","0.1122","","","","","","1.059","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104404","19.985","","5.632","","8.634","","90","","101.02","","90","","953.885","","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- Bi16 Mo6 O42 -","- Bi16 Mo6 -","- Bi16 Mo6 -","1","0.5","WH5006","Landa-Cánovas, Ángel R.; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia","Structural elucidation of the Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy","Acta Crystallographica Section B","2009","65","4","458","466","10.1107/S0108768109023908","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104405","23.7282","","5.6491","","8.6817","","90","","95.87","","90","","1157.62","","","","","","","","","","","","","3","C 1 2 1","C 2y","5","","","","- Bi10 Mo3 O24 -","- Bi10 Mo3 -","- Bi20 Mo6 -","2","0.5","WH5006","Landa-Cánovas, Ángel R.; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia","Structural elucidation of the Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy","Acta Crystallographica Section B","2009","65","4","458","466","10.1107/S0108768109023908","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104406","14.53","","5.648","","8.662","","90","","97.979","","90","","703.969","","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- Bi12 Mo4 O30 -","- Bi12 Mo4 -","- Bi12 Mo4 -","1","0.5","WH5006","Landa-Cánovas, Ángel R.; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia","Structural elucidation of the Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy","Acta Crystallographica Section B","2009","65","4","458","466","10.1107/S0108768109023908","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104407","34.476","","5.6414","","8.6433","","90","","99.69","","90","","1657.08","","","","","","","","","","","","","3","C 1 2 1","C 2y","5","","","","- Bi14 Mo5 O36 -","- Bi14 Mo5 -","- Bi28 Mo10 -","2","0.5","WH5006","Landa-Cánovas, Ángel R.; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia","Structural elucidation of the Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy","Acta Crystallographica Section B","2009","65","4","458","466","10.1107/S0108768109023908","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104408","17.2117","0.0008","8.4275","0.0004","12.5984","0.0006","90","","94.644","0.001","90","","1821.42","0.15","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Tris(aqua)bis(4-cyanopyridine)nickel(II) sulphate.H~2~O","","- C12 H16 N4 Ni O8 S -","- C12 H16 N4 Ni O8 S -","- C48 H64 N16 Ni4 O32 S4 -","4","1","ZB5003","Das, Birinchi K.; Bora, Sanchay J.; Bhattacharyya, Manjit K.; Barman, Rama K.","Inverse bilayer structure of mononuclear Co^II^ and Ni^II^ complexes of the type <i>M</i>(H~2~O)~3~(SO~4~)(4-CNpy)~2~","Acta Crystallographica Section B","2009","65","4","467","473","10.1107/S0108768109021090","","","0.71073","MoKα","","0.0318","0.0247","","","0.0618","0.0644","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104409","17.1467","0.0003","8.3504","0.0001","12.5644","0.0002","90","","94.509","0.001","90","","1793.43","0.05","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Tris(aqua)bis(4-cyanopyridine)cobalt(II) sulphate.H~2~O","","- C12 H16 Co N4 O8 S -","- C12 H16 Co N4 O8 S -","- C48 H64 Co4 N16 O32 S4 -","4","1","ZB5003","Das, Birinchi K.; Bora, Sanchay J.; Bhattacharyya, Manjit K.; Barman, Rama K.","Inverse bilayer structure of mononuclear Co^II^ and Ni^II^ complexes of the type <i>M</i>(H~2~O)~3~(SO~4~)(4-CNpy)~2~","Acta Crystallographica Section B","2009","65","4","467","473","10.1107/S0108768109021090","","","0.71073","MoKα","","0.0321","0.0263","","","0.069","0.0722","","","","","","1.034","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104410","6.86744","0.00003","8.75087","0.00004","7.26091","0.00003","90","","90","","90","","436.352","0.003","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strontium diformate","Strontium diformate","","- C2 H2 O4 Sr -","- C2 H2 O4 Sr -","- C8 H8 O16 Sr4 -","4","1","ZB5005","Ståhl, Kenny; Andersen, Jens E. T.; Shim, Irene; Christgau, Stephan","Structures of strontium diformate and strontium fumarate. A synchrotron powder diffraction study","Acta Crystallographica Section B","2009","65","4","481","487","10.1107/S0108768109023489","powder diffraction","","1.28406","synchrotron","","","","","","","","","","5.43","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104411","7.13577","0.00017","7.13577","0.00017","9.5908","0.0003","90","","90","","90","","488.36","0.02","334","2","334","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Strontium diformate","Strontium diformate","","- C2 H2 O4 Sr -","- C2 H2 O4 Sr -","- C8 H8 O16 Sr4 -","4","0.5","ZB5005","Ståhl, Kenny; Andersen, Jens E. T.; Shim, Irene; Christgau, Stephan","Structures of strontium diformate and strontium fumarate. A synchrotron powder diffraction study","Acta Crystallographica Section B","2009","65","4","481","487","10.1107/S0108768109023489","powder diffraction","","1.28406","synchrotron","","","","","","","","","","12.96","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104412","7.09951","0.00007","7.09951","0.00007","10.04048","0.00013","90","","90","","90","","506.071","0.01","540","2","540","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Strontium diformate","Strontium diformate","","- C2 H2 O4 Sr -","- C2 H2 O4 Sr -","- C8 H8 O16 Sr4 -","4","0.5","ZB5005","Ståhl, Kenny; Andersen, Jens E. T.; Shim, Irene; Christgau, Stephan","Structures of strontium diformate and strontium fumarate. A synchrotron powder diffraction study","Acta Crystallographica Section B","2009","65","4","481","487","10.1107/S0108768109023489","powder diffraction","","1.28406","synchrotron","","","","","","","","","","6.86","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104413","7.09042","0.0001","7.09042","0.0001","10.16973","0.00015","90","","90","","90","","511.274","0.013","605","2","605","2","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","Strontium diformate","Strontium diformate","","- C2 H2 O4 Sr -","- C2 H2 O4 Sr -","- C8 H8 O16 Sr4 -","4","0.125","ZB5005","Ståhl, Kenny; Andersen, Jens E. T.; Shim, Irene; Christgau, Stephan","Structures of strontium diformate and strontium fumarate. A synchrotron powder diffraction study","Acta Crystallographica Section B","2009","65","4","481","487","10.1107/S0108768109023489","powder diffraction","","1.28406","synchrotron","","","","","","","","","","8.1","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104414","10.59801","0.0001","9.81628","0.00009","10.00739","0.00008","90","","90","","90","","1041.1","0.016","105","2","105","2","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","Strontium fumarate","Strontium fumarate","","- C4 H2 O4 Sr -","- C4 H2 O4 Sr -","- C32 H16 O32 Sr8 -","8","0.25","ZB5005","Ståhl, Kenny; Andersen, Jens E. T.; Shim, Irene; Christgau, Stephan","Structures of strontium diformate and strontium fumarate. A synchrotron powder diffraction study","Acta Crystallographica Section B","2009","65","4","481","487","10.1107/S0108768109023489","powder diffraction","","1.25176","synchrotron","","","","","","","","","","7.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104415","7.24689","0.00005","7.24689","0.00005","10.01133","0.00007","90","","90","","90","","525.769","0.006","293","2","293","2","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","Strontium diformate","Strontium diformate","","- C4 H2 O4 Sr -","- C4 H2 O4 Sr -","- C16 H8 O16 Sr4 -","4","0.125","ZB5005","Ståhl, Kenny; Andersen, Jens E. T.; Shim, Irene; Christgau, Stephan","Structures of strontium diformate and strontium fumarate. A synchrotron powder diffraction study","Acta Crystallographica Section B","2009","65","4","481","487","10.1107/S0108768109023489","powder diffraction","","1.25176","synchrotron","","","","","","","","","","9.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104416","14.9411","0.0016","16.0362","0.0017","19.3","0.002","85.025","0.002","67.63","0.002","74.968","0.002","4129.6","0.8","120","2","120","2","","","","","","","","3","P -1","-P 1","2","Cesium disulfate","Dicaesium disulfate'","","- Cs2 O7 S2 -","- Cs2 O7 S2 -","- Cs40 O140 S40 -","20","10","BP5020","Ståhl, Kenny; Berg, Rolf W.; Eriksen, K. Michael; Fehrmann, Rasmus","Structure of caesium disulfate at 120 and 273K","Acta Crystallographica Section B","2009","65","5","551","557","10.1107/S0108768109029334","","","0.71073","MoKα","","0.0657","0.051","","","0.1083","0.1152","","","","","","1.064","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104417","7.5229","0.0005","15.9592","0.001","19.4841","0.0012","85.31","0.001","67.288","0.001","77.775","0.001","2108.9","0.2","273","2","273","2","","","","","","","","3","P -1","-P 1","2","Cesium disulfate","Dicesium disulfate","","- Cs2 O7 S2 -","- Cs2 O7 S2 -","- Cs20 O70 S20 -","10","5","BP5020","Ståhl, Kenny; Berg, Rolf W.; Eriksen, K. Michael; Fehrmann, Rasmus","Structure of caesium disulfate at 120 and 273K","Acta Crystallographica Section B","2009","65","5","551","557","10.1107/S0108768109029334","","","0.71073","MoKα","","0.0923","0.0672","","","0.1511","0.1636","","","","","","1.071","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104418","5.804","0.0001","5.814","0.0001","10.179","0.0001","90","","90.09","0.08","90","","343.484","0.009","","","293","","","","","","","","","3","P21/m(\a0\g)00","","","Cerium gold diarsenide","","","- As2 Au Ce -","- As2 Au0.9858 Ce -","- As8 Au3.9432 Ce4 -","4","","CK5035","Rutzinger, D.; Doert, Th.; Ruck, M.","Incommensurately modulated lanthanide coinage-metal diarsenides. I. CeAu~1{-~δ}As~2~ [δ = 0.015(2)] ‒ a new distortion variant of the HfCuSi~2~ type with irregularly stacked <i>cis</i>‒<i>trans</i> chains of arsenic atoms","Acta Crystallographica Section B","2009","65","5","519","526","10.1107/S0108768109026986","","","0.71073","MoKα","","0.0984","0.0342","","","0.0364","0.0395","","","","","","1.25","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104419","3.9041","0.0008","3.9015","0.0008","9.908","0.002","90","","90.05","0.03","90","","150.92","0.05","293","1","293","","","","","","","","","3","P21/m(\a0\g)00","","","Gadulinium copper arsenide","","","- As2 Cu Gd -","- As2 Cu Gd -","- As4 Cu2 Gd2 -","2","","CK5036","Rutzinger, D.; Bartsch, C.; Doert, Th.; Ruck, M.","Incommensurately modulated lanthanide coinage-metal diarsenides. II. GdCuAs~2~, GdAu~1{-~δ}As~2~ and TbAu~1{-~δ}As~2~ ‒ new distortion variants of the HfCuSi~2~ type with irregularly stacked zigzag chains of arsenic atoms","Acta Crystallographica Section B","2009","65","5","527","534","10.1107/S0108768109029565","","","0.71073","MoKα","","0.1038","0.0392","","","0.0362","0.0391","","","","","","1.24","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104420","3.957","0.0008","4.06","0.002","10.135","0.002","90","","90.01","0.03","90","","162.82","0.09","293","1","293","","","","","","","","","3","P21/m(\a0\g)00","","","Gadolinium gold arsenide","","","- As2 Au0.973 Gd -","- As2 Au0.973 Gd -","- As4 Au1.946 Gd2 -","2","","CK5036","Rutzinger, D.; Bartsch, C.; Doert, Th.; Ruck, M.","Incommensurately modulated lanthanide coinage-metal diarsenides. II. GdCuAs~2~, GdAu~1{-~δ}As~2~ and TbAu~1{-~δ}As~2~ ‒ new distortion variants of the HfCuSi~2~ type with irregularly stacked zigzag chains of arsenic atoms","Acta Crystallographica Section B","2009","65","5","527","534","10.1107/S0108768109029565","","","0.71073","MoKα","","0.0678","0.0456","","","0.0493","0.0504","","","","","","2.37","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104421","3.933","0.002","4.0891","0.0015","10.135","0.0014","90","","90","0.3","90","","163","0.1","293","1","293","","","","","","","","","3","P21/m(\a0\g)00","","","Terbium gold arsenide","","","- As2 Au0.966 Tb -","- As2 Au0.968 Tb -","- As4 Au1.936 Tb2 -","2","","CK5036","Rutzinger, D.; Bartsch, C.; Doert, Th.; Ruck, M.","Incommensurately modulated lanthanide coinage-metal diarsenides. II. GdCuAs~2~, GdAu~1{-~δ}As~2~ and TbAu~1{-~δ}As~2~ ‒ new distortion variants of the HfCuSi~2~ type with irregularly stacked zigzag chains of arsenic atoms","Acta Crystallographica Section B","2009","65","5","527","534","10.1107/S0108768109029565","","","0.71073","MoKα","","0.0879","0.0555","","","0.064","0.0655","","","","","","2.96","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104422","5.007","0.002","8.599","0.002","8.2202","0.0016","90","","91.57","0.02","90","","353.79","0.18","294","","293","","","","","","","","","2","Cc(\a0\g)0","","","tridymite","","","- O2 Si -","- O2 Si -","- O16 Si8 -","8","","CK5037","Graetsch, Heribert A.","Modulated crystal structure of incommensurate low tridymite","Acta Crystallographica Section B","2009","65","5","543","550","10.1107/S0108768109029127","","","0.71073","MoKα","","0.0755","0.0303","","","0.0295","0.0359","","","","","","0.99","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104423","15.7016","0.0004","13.4512","0.0004","26.8147","0.0007","90","","92.436","0.002","90","","5658.3","0.3","100","","100","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C40 H42 Cl2 F24 N10 O3 P4 Ru2 -","- C40 H42 Cl2 F24 N10 O3 P4 Ru2 -","- C160 H168 Cl8 F96 N40 O12 P16 Ru8 -","4","1","CK5038","Cormary, Benoît; Malfant, Isabelle; Buron-Le Cointe, Marylize; Toupet, Loïc; Delley, Bernard; Schaniel, Dominik; Mockus, Nicholas; Woike, Theo; Fejfarová, Karla; Petříček, Václav; Dušek, Michal","[Ru(py)~4~Cl(NO)](PF~6~)~2~·0.5H~2~O: a model system for structural determination and <i>ab initio</i> calculations of photo-induced linkage NO isomers","Acta Crystallographica Section B","2009","65","5","612","623","10.1107/S0108768109027207","","","0.71069","MoKα","","0.0642","0.0309","","","0.0299","0.0315","","","","","","1.22","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104424","15.7224","0.0004","13.3917","0.0004","26.7648","0.0007","90","","92.603","0.002","90","","5629.5","0.3","100","","100","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C40 H42 Cl2 F24 N10 O3 P4 Ru2 -","- C40 H42 Cl2 F24 N10 O3 P4 Ru2 -","- C160 H168 Cl8 F96 N40 O12 P16 Ru8 -","4","1","CK5038","Cormary, Benoît; Malfant, Isabelle; Buron-Le Cointe, Marylize; Toupet, Loïc; Delley, Bernard; Schaniel, Dominik; Mockus, Nicholas; Woike, Theo; Fejfarová, Karla; Petříček, Václav; Dušek, Michal","[Ru(py)~4~Cl(NO)](PF~6~)~2~·0.5H~2~O: a model system for structural determination and <i>ab initio</i> calculations of photo-induced linkage NO isomers","Acta Crystallographica Section B","2009","65","5","612","623","10.1107/S0108768109027207","","","0.71069","MoKα","","0.0688","0.0288","","","0.0258","0.027","","","","","","1.1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104425","15.7444","0.0007","13.4456","0.0007","26.841","0.001","90","","92.195","0.004","90","","5677.9","0.4","100","","100","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C40 H42 Cl2 F24 N10 O3 P4 Ru2 -","- C40 H42 Cl2 F24 N10 O3 P4 Ru2 -","- C160 H168 Cl8 F96 N40 O12 P16 Ru8 -","4","1","CK5038","Cormary, Benoît; Malfant, Isabelle; Buron-Le Cointe, Marylize; Toupet, Loïc; Delley, Bernard; Schaniel, Dominik; Mockus, Nicholas; Woike, Theo; Fejfarová, Karla; Petříček, Václav; Dušek, Michal","[Ru(py)~4~Cl(NO)](PF~6~)~2~·0.5H~2~O: a model system for structural determination and <i>ab initio</i> calculations of photo-induced linkage NO isomers","Acta Crystallographica Section B","2009","65","5","612","623","10.1107/S0108768109027207","","","0.71069","MoKα","","0.1459","0.035","","","0.0275","0.0305","","","","","","0.55","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104426","11.00713","0.00011","11.40018","0.00011","3.94377","0.00004","90","","90","","90","","494.877","0.009","293","1","293","1","","","","","","","","3","P n a m","-P 2c 2n","62","","","","- La2 O5 Ti -","- La2 O5 Ti -","- La8 O20 Ti4 -","4","0.5","KD5032","Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija","Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~","Acta Crystallographica Section B","2009","65","5","558","566","10.1107/S010876810902833X","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.764","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104427","11.04452","0.00011","11.2842","0.00011","3.96519","0.00004","90","","90","","90","","494.176","0.009","293","1","293","1","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- Ga0.2 La2 O4.9 Ti0.8 -","- Ga0.2 La2 O4.9 Ti0.8 -","- Ga0.8 La8 O19.6 Ti3.2 -","4","0.5","KD5032","Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija","Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~","Acta Crystallographica Section B","2009","65","5","558","566","10.1107/S010876810902833X","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.719","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104428","11.09937","0.00019","11.14255","0.00017","3.98321","0.00005","90","","90","","90","","492.625","0.013","293","1","293","1","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- Ga0.5 La2 O4.75 Ti0.5 -","- Ga0.5 La2 O4.75 Ti0.5 -","- Ga2 La8 O19 Ti2 -","4","0.5","KD5032","Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija","Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~","Acta Crystallographica Section B","2009","65","5","558","566","10.1107/S010876810902833X","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.647","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104429","11.13674","0.00016","11.06383","0.00015","3.98631","0.00005","90","","90","","90","","491.173","0.011","293","1","293","1","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- Ga0.7 La2 O4.65 Ti0.3 -","- Ga0.7 La2 O4.65 Ti0.3 -","- Ga2.8 La8 O18.6 Ti1.2 -","4","0.5","KD5032","Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija","Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~","Acta Crystallographica Section B","2009","65","5","558","566","10.1107/S010876810902833X","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.862","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104430","11.17394","0.00016","10.99713","0.00014","3.98992","0.00005","90","","90","","90","","490.286","0.011","293","1","293","1","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- Ga0.9 La2 O4.55 Ti0.1 -","- Ga0.9 La2 O4.55 Ti0.1 -","- Ga3.6 La8 O18.2 Ti0.4 -","4","0.5","KD5032","Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija","Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~","Acta Crystallographica Section B","2009","65","5","558","566","10.1107/S010876810902833X","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.926","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104431","7.98014","0.00009","11.19613","0.00014","11.64676","0.00014","90","","109.531","0.0009","90","","980.72","0.02","293","1","293","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ga1.9 La4 O9.05 Ti0.1 -","- Ga1.9 La4 O9.05 Ti0.1 -","- Ga7.6 La16 O36.2 Ti0.4 -","4","1","KD5032","Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija","Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~","Acta Crystallographica Section B","2009","65","5","558","566","10.1107/S010876810902833X","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.629","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104432","7.98082","0.00007","11.2025","0.00011","11.62961","0.00011","90","","109.487","0.0007","90","","980.185","0.016","293","1","293","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Ga2 La4 O9 -","- Ga2 La4 O9 -","- Ga8 La16 O36 -","4","1","KD5032","Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija","Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~","Acta Crystallographica Section B","2009","65","5","558","566","10.1107/S010876810902833X","powder diffraction","","1.5418","CuKα","","","","","","","","","","1.442","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104433","10.44304","0.00001","10.44304","0.00001","6.343439","0.000005","90","","90","","120","","599.114","","","","10","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca Mn7 O12 -","- Ca3 Mn21 O36 -","3","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104434","10.44286","0.00001","10.44286","0.00001","6.343505","0.000006","90","","90","","120","","599.099","","","","20","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104435","10.44282","0.00001","10.44282","0.00001","6.343687","0.000006","90","","90","","120","","599.112","0.001","","","30","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104436","10.44283","0.00001","10.44283","0.00001","6.343952","0.000007","90","","90","","120","","599.138","0.001","","","45","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104437","10.44288","0.00001","10.44288","0.00001","6.343851","0.000007","90","","90","","120","","599.134","0.001","","","50","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104438","10.44363","0.00001","10.44363","0.00001","6.34354","0.000007","90","","90","","120","","599.191","0.001","","","70","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104439","10.44465","0.00001","10.44465","0.00001","6.342964","0.000007","90","","90","","120","","599.254","","","","90","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104440","10.44524","0.00001","10.44524","0.00001","6.342824","0.000009","90","","90","","120","","599.308","","","","100","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104441","10.44795","0.00001","10.44795","0.00001","6.342217","0.000008","90","","90","","120","","599.562","","","","150","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104442","10.44986","0.00001","10.44986","0.00001","6.341964","0.000007","90","","90","","120","","599.757","","","","180","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104443","10.45198","0.00001","10.45198","0.00001","6.341717","0.000008","90","","90","","120","","599.977","0.0011","","","210","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104444","10.45516","0.00001","10.45516","0.00001","6.34126","0.000007","90","","90","","120","","600.299","","","","250","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","1","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104445","10.45792","0.00001","10.45792","0.00001","6.341941","0.000007","90","","90","","120","","600.68","0.001","","","293","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Ca Mn7 O12 -","- Ca0.166667 Mn1.16667 O2 -","- Ca3 Mn21 O36 -","18","1","SN5079","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.","Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)","Acta Crystallographica Section B","2009","65","5","535","542","10.1107/S0108768109025300","powder diffraction","","0.39996","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104446","14.697","0.0009","9.036","0.002","7.4677","0.0007","90","","90.224","0.001","90","","991.7","0.2","295","","295","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Al2.667 Eu3 N21.333 O1.667 Si13.333 -","- Al2.667 Eu3 N21.3332 O1.6668 Si13.3332 -","- Al5.334 Eu6 N42.6664 O3.3336 Si26.6664 -","2","1","SN5084","Michiue, Yuichi; Shioi, Kousuke; Hirosaki, Naoto; Takeda, Takashi; Xie, Rong-Jun; Sato, Akira; Onoda, Mitsuko; Matsushita, Yoshitaka","Eu~3~Si~15{-~<i>x</i>}Al~1+<i>x~</i>O~<i>x~</i>N~23{-~<i>x</i>} (<i>x</i> ≃5/3) as a commensurate composite crystal","Acta Crystallographica Section B","2009","65","5","567","575","10.1107/S0108768109030419","","","0.71069","MoKα","","0.0573","0.0534","","","0.1134","0.1148","","","","","","2.15","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104447","4.899","0.0003","9.036","0.002","7.4677","0.0007","90","","90","","90","","330.58","0.08","","","295","","","","","","","","","5","Pm21n(\a00)000","","","","","","- Al1.778 Eu2 N14.222 O1.111 Si8.889 -","- Al4.6676 Eu4 N9.7776 O2.2224 Si23.33 -","- Al4.6676 Eu4 N9.7776 O2.2224 Si23.33 -","1","","SN5084","Michiue, Yuichi; Shioi, Kousuke; Hirosaki, Naoto; Takeda, Takashi; Xie, Rong-Jun; Sato, Akira; Onoda, Mitsuko; Matsushita, Yoshitaka","Eu~3~Si~15{-~<i>x</i>}Al~1+<i>x~</i>O~<i>x~</i>N~23{-~<i>x</i>} (<i>x</i> ≃5/3) as a commensurate composite crystal","Acta Crystallographica Section B","2009","65","5","567","575","10.1107/S0108768109030419","","","0.71069","MoKα","","0.0587","0.0549","","","0.1176","0.119","","","","","","2.23","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104448","4.11899","0.00001","14.4626","0.00006","5.81151","0.00003","90","","90","","90","","346.199","0.002","10","","10","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Mg -","- Ba F4 Mg -","- Ba4 F16 Mg4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","powder diffraction","","0.3995","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104449","4.19057","0.00002","14.51281","0.00006","5.83568","0.00003","90","","90","","90","","354.908","0.003","10","","10","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Zn -","- Ba F4 Zn -","- Ba4 F16 Zn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","powder diffraction","","0.3995","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104450","4.198431","0.000014","15.0557","0.00006","6.0003","0.00003","90","","90","","90.0849","0.0002","379.28","0.003","10","","10","","","","","","","","","3","X21(000)0","","","","","","- Ba F4 Mn -","","","4","","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","powder diffraction","","0.3995","synchrotron","","0.0577","0.0501","","","0.3871","0.3872","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104451","4.12743","0.00001","14.51455","0.00006","5.82028","0.00003","90","","90","","90","","348.68","0.002","250","","250","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Mg -","- Ba F4 Mg -","- Ba4 F16 Mg4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.71073","MoKα","","0.0197","0.0196","","","0.0263","0.0263","","","","","","2.51","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104452","4.12398","0.00002","14.50096","0.00006","5.81748","0.00003","90","","90","","90","","347.895","0.003","200","","200","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Mg -","- Ba F4 Mg -","- Ba4 F16 Mg4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.71073","MoKα","","0.0172","0.0171","","","0.027","0.027","","","","","","2.56","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104453","4.12099","0.00001","14.48798","0.00006","5.81496","0.00003","90","","90","","90","","347.181","0.002","150","","150","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Mg -","- Ba F4 Mg -","- Ba4 F16 Mg4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.71073","MoKα","","0.011","0.0108","","","0.0168","0.0169","","","","","","1.58","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104454","4.11886","0.00002","14.4761","0.0001","5.81296","0.00004","90","","90","","90","","346.598","0.004","100","","100","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Mg -","- Ba F4 Mg -","- Ba4 F16 Mg4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.71073","MoKα","","0.012","0.0118","","","0.0168","0.0169","","","","","","1.6","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104455","4.20369","0.00002","14.57275","0.00007","5.84817","0.00003","90","","90","","90","","358.255","0.003","290","","293","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Zn -","- Ba F4 Zn -","- Ba4 F16 Zn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.75","Synchrotron","","0.071","0.0621","","","0.0581","0.059","","","","","","3.54","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104456","4.19684","0.00003","14.55067","0.00011","5.84241","0.00004","90","","90","","90","","356.777","0.004","200","","200","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Zn -","- Ba F4 Zn -","- Ba4 F16 Zn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.75","Synchrotron","","0.0648","0.0612","","","0.0688","0.0689","","","","","","4.99","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104457","4.1935","0.00002","14.53894","0.00007","5.83952","0.00003","90","","90","","90","","356.03","0.003","","","150","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Zn -","- Ba F4 Zn -","- Ba4 F16 Zn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.75","Synchrotron","","0.0628","0.0593","","","0.0661","0.0663","","","","","","4.18","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104458","4.1911","0.00002","14.52846","0.00008","5.83737","0.00003","90","","90","","90","","355.439","0.003","100","","100","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Zn -","- Ba F4 Zn -","- Ba4 F16 Zn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.75","Synchrotron","","0.0383","0.0366","","","0.0404","0.0405","","","","","","3.06","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104459","4.19029","0.00002","14.51842","0.00007","5.83613","0.00003","90","","90","","90","","355.049","0.003","50","","50","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Zn -","- Ba F4 Zn -","- Ba4 F16 Zn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.71073","MoKα","","0.0203","0.0194","","","0.0267","0.0268","","","","","","1.94","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104460","4.19057","0.00002","14.51281","0.000006","5.83568","0.00003","90","","90","","90","","354.912","0.002","10","","10","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Zn -","- Ba F4 Zn -","- Ba4 F16 Zn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.71073","MoKα","","0.0224","0.0219","","","0.0284","0.0285","","","","","","1.87","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104461","4.220243","0.000013","15.1002","0.00005","6.00012","0.00002","90","","90","","90","","382.367","0.002","255","","255","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Mn -","- Ba F4 Mn -","- Ba4 F16 Mn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.75","synchrotron","","0.0399","0.0396","","","0.0544","0.0545","","","","","","4.54","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104462","4.218739","0.000013","15.0985","0.00005","6.0007","0.00002","90","","90","","90","","382.224","0.002","245","","245","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ba F4 Mn -","- Ba F4 Mn -","- Ba4 F16 Mn4 -","4","0.5","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.75","synchrotron","","0.0477","0.0467","","","0.0543","0.0543","","","","","","3.92","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104463","4.20914","0.00013","15.0845","0.00005","6.00165","0.00002","90","","90","","90.051","0.002","381.061","0.012","175","","0","","","","","","","","","3","X21(1/21/2\g)0","","","","","","- Ba F4 Mn -","","","4","","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.75","synchrotron","","0.1011","0.0581","","","0.0477","0.0524","","","","","","1.61","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104464","4.201896","0.000013","15.06749","0.00006","6.00091","0.00002","90","","90","","90.0724","0.0002","379.929","0.002","100","","100","","","","","","","","","3","X21(1/21/2\g)0","","","","","","- Ba F4 Mn -","","","4","","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.75","synchrotron","","0.0606","0.045","","","0.0407","0.0426","","","","","","1.63","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104465","4.198482","0.000013","15.0572","0.0001","6.00025","0.00002","90","","90","","90.0843","0.0002","379.32","0.003","35","","35","","","","","","","","","3","X21(1/21/2\g)0","","","","","","- Ba F4 Mn -","","","4","","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.71073","MoKα","","0.0508","0.0473","","","0.065","0.0653","","","","","","2.51","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104466","4.198368","0.000014","15.0556","0.0001","6.00025","0.00002","90","","90","","90.0853","0.0002","379.269","0.003","10","","10","","","","","","","","","3","X21(1/21/2\g)0","","","","","","- Ba F4 Mn -","","","4","","SN5085","Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen","Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures","Acta Crystallographica Section B","2009","65","5","576","586","10.1107/S0108768109027177","","","0.71073","MoKα","","0.0485","0.0416","","","0.0488","0.0496","","","","","","1.76","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104467","34.9145","0.0013","7.9369","0.0002","15.915","0.0007","90","","103.551","0.003","90","","4287.5","0.3","298","","298","","","","","","","","","3","C2/c(0\b0)s0","","","","","","- Ga6 O19 Sr10 -","- Ga6 O19 Sr10 -","- Ga48 O152 Sr80 -","8","","SN5086","Krüger, Hannes; Lazić, Biljana; Arroyabe, Erik; Kahlenberg, Volker","Modulated structure and phase transitions of Sr~10~Ga~6~O~19~","Acta Crystallographica Section B","2009","65","5","587","592","10.1107/S0108768109026974","","","0.71073","MoKα","","0.1383","0.084","","","0.0677","0.0734","","","","","","2.65","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104468","35.0481","0.0018","7.9732","0.0004","16.0077","0.0008","90","","103.492","0.001","90","","4349.8","0.4","673","","673","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Ga6 O19 Sr10 -","- Ga6 O19 Sr10 -","- Ga48 O152 Sr80 -","8","1","SN5086","Krüger, Hannes; Lazić, Biljana; Arroyabe, Erik; Kahlenberg, Volker","Modulated structure and phase transitions of Sr~10~Ga~6~O~19~","Acta Crystallographica Section B","2009","65","5","587","592","10.1107/S0108768109026974","","","0.71073","MoKα","","0.0766","0.0552","","","0.0481","0.0512","","","","","","2.47","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104469","4.066","0.0004","23.305","0.003","17.13","0.002","90","","90","","90","","1623.2","0.3","293","1","293","1","","","","","","","","3","P m n m :2","-P 2c 2a","59","","","","- Bi6.889 Br4.778 Ni2 -","- Bi3.443 Br2.4221 Ni -","- Bi13.772 Br9.6884 Ni4 -","4","0.5","SN5087","Wahl, B.; Ruck, M.","Superspace description of the modulated structure of the metal-salt-hybrid Bi~7{-~δ}Ni~2~Br~5{-~2δ} (δ = 1/9)","Acta Crystallographica Section B","2009","65","5","593","599","10.1107/S0108768109029760","","","0.71073","MoKα","","0.0882","0.0596","","","0.0839","0.0853","","","","","","6.06","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104470","4.066","0.0004","46.61","0.005","17.1299","0.0015","90","","90","","90","","3246.4","0.6","293","1","293","1","","","","","","","","3","Xmnm(\a00)00s","","","","","","- Bi6.889 Br4.778 Ni2 -","","","8","","SN5087","Wahl, B.; Ruck, M.","Superspace description of the modulated structure of the metal-salt-hybrid Bi~7{-~δ}Ni~2~Br~5{-~2δ} (δ = 1/9)","Acta Crystallographica Section B","2009","65","5","593","599","10.1107/S0108768109029760","","","0.71073","MoKα","","0.1659","0.0695","","","0.087","0.0899","","","","","","3.18","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104471","4.066","0.0004","23.305","0.003","17.13","0.002","90","","90","","90","","1623.2","0.3","293","1","293","1","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Bi6.889 Br4.778 Ni2 -","- Bi6.883 Br4.82 Ni2 -","- Bi27.532 Br19.28 Ni8 -","4","0.25","SN5087","Wahl, B.; Ruck, M.","Superspace description of the modulated structure of the metal-salt-hybrid Bi~7{-~δ}Ni~2~Br~5{-~2δ} (δ = 1/9)","Acta Crystallographica Section B","2009","65","5","593","599","10.1107/S0108768109029760","","","0.71073","MoKα","","0.0431","0.0394","","","0.0781","0.0781","","","","","","7.85","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104472","13.7958","0.0004","13.7958","0.0004","3.6371","0.0002","90","","90","","90","","692.23","0.05","100","2","100","2","","","","","","","","5","P -4 b 2","P -4 -2ab","117","","","","- C10 H6 Cl6 N2 Zn -","- C10 H6 Cl6 N2 Zn -","- C20 H12 Cl12 N4 Zn2 -","2","0.25","SO5025","Wang, Ruimin; Lehmann, Christian W.; Englert, Ulli","Weak interactions in chain polymers [<i>M</i>(μ-<i>X</i>)~2~<i>L</i>~2~]~{∞~} (<i>M</i> = Zn, Cd; <i>X</i> = Cl, Br; <i>L</i> = substituted pyridine) ‒ an electron density study","Acta Crystallographica Section B","2009","65","5","600","611","10.1107/S0108768109028626","","","0.71073","MoKα","","0.0269","0.0228","","","0.0488","0.0494","","","","","","1.087","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104473","7.7529","0.0001","7.7529","0.0001","7.7529","0.0001","90","","90","","90","","466.007","0.01","100","","100","","","","","","","","","2","I m -3","-I 2 2 3","204","","","","- N2 O4 -","- N2 O4 -","- N12 O24 -","6","0.125","SO5026","Tsirelson, Vladimir G.; Shishkina, Anastasia V.; Stash, Adam I.; Parsons, Simon","The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide","Acta Crystallographica Section B","2009","65","5","647","658","10.1107/S0108768109028821","","","0.71073","MoKα","","0.0293","0.0278","","0.0763","0.0752","0.0763","","","","","","1.0277","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104474","7.7529","0.0001","7.7529","0.0001","7.7529","0.0001","90","","90","","90","","466.01","","","","","","","","","","","","","2","I m -3","-I 2 2 3","204","","","","?","- N0.5 O2 -","- N3 O12 -","6","0.125","SO5026","Tsirelson, Vladimir G.; Shishkina, Anastasia V.; Stash, Adam I.; Parsons, Simon","The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide","Acta Crystallographica Section B","2009","65","5","647","658","10.1107/S0108768109028821","","","","","","","0.015","","","","0.023","","","","","","1.443","","","","has coordinates","175786","2020-10-21","18:00:00",""
"2104475","21.7356","0.0004","10.0565","0.0002","9.45108","0.00018","90","","99.9602","0.0008","90","","2034.72","0.07","298","1","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","ethyl 1',2',3',4',4a',5',6',7'-octahydrodispiro[cyclohexane-1,2'- quinazoline-4',1''-cyclohexane]-8'-carbodithioate","","- C21 H34 N2 S2 -","- C21 H34 N2 S2 -","- C84 H136 N8 S8 -","4","1","ZB5006","Ávila, Edward E.; Mora, Asiloé J.; Delgado, Gerzon E.; Contreras, Ricardo R.; Rincón, Luis; Fitch, Andrew N.; Brunelli, Michela","Structure and conformational analysis of a bidentate pro-ligand, C~21~H~34~N~2~S~2~, from powder synchrotron diffraction data and solid-state DFTB calculations","Acta Crystallographica Section B","2009","65","5","639","646","10.1107/S0108768109027244","powder diffraction","","0.80098","synchrotron","","","","","","","","","","2.3","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104476","36.17","0.02","5.031","0.003","17.719","0.01","90","","114.062","0.008","90","","2944","3","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Di-n-butyl-bis(2-naphthoxyacetato-O,O')-tin(iv)","","- C32 H36 O6 Sn -","- C32 H36 O6 Sn -","- C128 H144 O24 Sn4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104477","10.462","0.002","8.069","0.0016","21.116","0.004","90","","102.84","0.03","90","","1738","0.6","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(mu(2)-Selenido)-tetracarbonyl-bis(eta(5)-methyl-cyclopentadienyl)-di-chromium","","- C16 H14 Cr2 O4 Se -","- C16 H14 Cr2 O4 Se -","- C64 H56 Cr8 O16 Se4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104478","36.282","","54.429","","13.198","","90","","90","","90","","26063.3","","298","2","298","2","","","","","","","","7","F d d 2","F 2 -2d","43","","bis(mu(2)-Acetato-O,O')-bis(mu(2)-2-(n-propyliminomethyl)-4-methyl-6- ((bis(pyridin-2-ylmethyl)amino)methylphenolato)-bis(methanol)-tri-nickel(ii) bis(hexafluorophosphate","","- C54 H68 F12 N8 Ni3 O8 P2 -","- C54 H68 F12 N8 Ni3 O8 P2 -","- C864 H1088 F192 N128 Ni48 O128 P32 -","16","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104479","13.085","","13.085","","14.672","0.008","90","","90","","120","","2175.5","1.2","293","2","293","2","","","","","","","","4","P 3 1 c","P 3 -2c","159","","tris(N-Ethylphenylamino)phosphine.","","- C24 H30 N3 P -","- C24 H30 N3 P -","- C96 H120 N12 P4 -","4","0.666667","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104480","20.7006","0.0009","9.3584","0.0004","23.7365","0.0011","90","","96.702","0.001","90","","4566.9","0.3","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Dicarbonyl-bis(eta(5)-1,3-bis(t-butyl(dimethyl)silyl)indenyl)-zirconium","","- C44 H70 O2 Si4 Zr -","- C44 H70 O2 Si4 Zr -","- C176 H280 O8 Si16 Zr4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104481","13.678","0.003","7.1156","0.0014","9.883","0.002","90","","91.07","0.03","90","","961.7","0.3","","","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-((mu(2)-Erythritol)-bis(nitrato-O)-zinc(ii)","","- C4 H10 N2 O10 Zn -","- C4 H10 N2 O10 Zn -","- C16 H40 N8 O40 Zn4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104482","22.457","0.004","23.066","0.006","16.692","0.002","90","","95.99","0.01","90","","8599","3","288.2","","","","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","Chloro-hydroxy-(tris(6-(neopentylamino)pyrid-2-ylmethyl)amine-N,N',N'', N''')- ruthenium(iii) trifluoromethanesulfate.","","- C34 H52 Cl F3 N7 O4 Ru S -","- C33 H51 Cl N7 O Ru -","- C264 H408 Cl8 N56 O8 Ru8 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104483","22.365","0.002","14.6279","0.0016","12.1375","0.0013","90","","120.187","0.002","90","","3432.3","0.6","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2,2'-bis(5-t-butyl-2-hydroxybenzylidinamino)-1,1'-binaphthyl","","- C42 H40 N2 O2 -","- C42 H40 N2 O2 -","- C168 H160 N8 O8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104484","33.544","0.007","10.027","0.002","28.873","0.006","90","","120.2","0.03","90","","8393","4","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(1,1-bis((3-n-Butylimidazol-2-ylidene-1-yl)methyl)-1-((3-n-butylimidazolium -1-yl)methyl)ethane-C,C')-(eta(4)-cyclo-octa-1,5-dione)rhodium bis(hexafluoro-phosphate)","","- C34 H55 F12 N6 P2 Rh -","- C31 H48 F12 N6 P2 Rh -","- C248 H384 F96 N48 P16 Rh8 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104485","33.916","","35.276","","9.976","","90","","90","","90","","11935.5","","180","2","180","2","","","","","","","","5","F d d 2","F 2 -2d","43","","(Mu_4-eta^4,eta^4-5-Methylene-7,7-dimethylcyclohepta-1.3-diyne)bis(mu_2-bis- (diphenylphosphine)-methane)-octdacarbonyl-tetra-cobalt","","- C68 H54 Co4 O8 P4 -","- C68 H54 Co4 O8 P4 -","- C544 H432 Co32 O64 P32 -","8","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104486","16.4615","0.0004","10.0537","0.0002","10.9358","0.0003","90","","109.556","0.001","90","","1705.46","0.07","223","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","catena((mu(2)-1,2-bis(4-pyridyl)disulfide)-bis(acetato-O)-zinc(ii))","","- C14 H14 N2 O4 S2 Zn -","- C14 H8 N2 O4 S2 Zn -","- C56 H32 N8 O16 S8 Zn4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104487","15.869","0.004","11.845","0.003","13.295","0.003","90","","112.972","0.003","90","","2300.9","1","298","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena((mu(2)-4,4'-bipyridyl)-dibenzyl-dichloro-tin(iv))","","- C24 H22 Cl2 N2 Sn -","- C24 H22 Cl2 N2 Sn -","- C96 H88 Cl8 N8 Sn4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104488","17.743","0.002","14.8424","0.0019","9.6445","0.0012","90","","90","","90","","2539.9","0.5","293","2","293","2","","","","","","","","6","A m a 2","A 2 -2a","40","","Dimethyl-(P,P,P',P')tetraphenylimidodiphosphinato)gallium(ii)","","- C26 H26 Ga N O2 P2 -","- C26 H26 Ga N O2 P2 -","- C104 H104 Ga4 N4 O8 P8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104489","26.593","0.003","8.85","0.001","27.101","0.003","90","","113.669","0.002","90","","5841.6","1.1","294","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Dipyridine-(5,10,15,20-tetrakis(pentafluorophenyl)prophyrinato)- ruthenium(ii) tri(dichloromethane) solvate.","","- C57 H24 Cl6 F20 N6 Ru -","- C57 H24 Cl6 F20 N6 Ru -","- C228 H96 Cl24 F80 N24 Ru4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104490","37.556","0.005","3.987","0.005","19.974","0.005","90","0.005","98.22","0.005","90","0.005","2960","4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Methyl(Z)-(2-(4-methylphenyl)benzo(d)(1,3)oxazin-4-ylidene)acetate","","- C18 H15 N O4 -","- C18 H15 N O4 -","- C144 H120 N8 O32 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104491","25.892","0.002","7.1634","0.0007","13.0672","0.0013","90","","110.62","0.002","90","","2268.4","0.4","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(1,3-bis(4-n-Butoxy)phenyl)propane-1,3-dionato-O,O'-difluoro-boron","","- C23 H27 B F2 O4 -","- C23 H27 B F2 O4 -","- C92 H108 B4 F8 O16 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104492","14.701","0.008","10.056","0.006","13.341","0.008","90","","106.69","0.007","90","","1889.2","1.9","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(4-Amino-3,5-dimethyl-1,2,4-triazole)-bis(isothiocyanato)-zinc(ii).","","- C10 H16 N10 S2 Zn -","- C10 H16 N10 S2 Zn -","- C40 H64 N40 S8 Zn4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104493","35.941","0.008","13.913","0.003","25.759","0.006","90","","116.022","0.004","90","","11575","5","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Racemic(5aS,6R,11aR)-N-(4-dimethylaminophenyl)-4-(5,7-di-t-butyl-1,3- benzoxazol-2-amino)-2-chloro-6-hydroxy-6,6a,10a,11,11a,12-hexahydro-5aH- benzo(b)xanthene-5a-carboxamide N-3,5-dinitrobenzoyl-L-alanine.","","- C51 H54 Cl N7 O11 -","- C51 H49 Cl N7 O11 -","- C408 H392 Cl8 N56 O88 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104494","11.4639","0.0003","16.6254","0.0007","19.0184","0.0009","90","","102.625","0.002","90","","3537.1","0.2","296.2","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","catena-(bis(mu(2)-Cyano)-bis(dimethylformamide)-tricyano-nitrosyl-bis(1,10- phenanthroline)-iron(ii)-strontium(ii)","","- C35 H30 Fe N12 O3 Sr -","- C35 H30 Fe N12 O3 Sr -","- C140 H120 Fe4 N48 O12 Sr4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104495","18.8355","0.0003","7.5508","0.0001","15.387","0.0001","90","","97.428","0.001","90","","2170.02","0.05","293","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(N,N'''-bis(6-Methoxysalicylidene)triethylenetetramine)-zinc(ii)","","- C22 H28 N4 O4 Zn -","- C22 H28 N4 O4 Zn -","- C88 H112 N16 O16 Zn4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104496","17.1997","0.0014","12.3844","0.0014","18.0384","0.0013","90","","96.486","0.01","90","","3817.7","0.6","100","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(6,6'-(N, N'-Dibenzyl-N,N'-bis(2-pyridylmethyl)-bis(aminomethyl)-2,2'- bipyridine-iron(ii) bis(hexafluorophosphate).","","- C38 H36 F12 Fe N6 P2 -","- C38 H36 F12 Fe N6 P2 -","- C152 H144 F48 Fe4 N24 P8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104497","27.1505","0.0003","15.5354","0.0009","30.0056","0.0015","90","","111.077","0.003","90","","11809.5","0.9","173","2","173","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","bis(mu(5)-Heptacyclohexyl-heptasilsesquioxane)-(bis(trimethylsilyl)amide)- tetra-lithium-ytterbium(iii)","","- C90 H172 Li4 N O24 Si16 Yb -","- C90 H172 Li4 N O24 Si16 Yb -","- C360 H688 Li16 N4 O96 Si64 Yb4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104498","15.717","0.003","9.922","0.002","11.047","0.002","90","","101.348","0.004","90","","1689","0.6","298","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Catena-((mu(2)-4,4'-dipyridyldisulfide)-bis(isothiocyanato)-zinc(II))","","- C12 H8 N4 S4 Zn -","- C12 H8 N4 S4 Zn -","- C48 H32 N16 S16 Zn4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104499","32.0109","0.0008","21.9539","0.0005","37.7303","0.001","90","","111.057","0.001","90","","24744.9","1.1","90","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","10,15,20,25,35,40,45,50-octakis(pentafluorophenyl)-5,30-(1,4-phenylene- (44)decaphyrin dichloromethane n-heptane solvate sesquihydrate","","?","- C112 H46 Cl3 F40 N10 -","- C896 H368 Cl24 F320 N80 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104500","15.751","0.003","9.803","0.0014","18.189","0.004","90","","105.513","0.015","90","","2706.2","0.9","295","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tri-sodium tris(oxydiacetato)-terbium(iii) octahydrate","","- C12 H28 Na3 O23 Tb -","- C12 H28 Na3 O23 Tb -","- C48 H112 Na12 O92 Tb4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","199684","2020-10-21","18:00:00",""
"2104501","28.0328","0.0005","12.659","0.0004","16.202","0.0004","90","","104.645","0.001","90","","5562.8","0.2","200","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaqua-tetrakis(1-(4-imidazolylbenzyl)imidazole)-zinc(ii) dinitrate pentahydrate","","- C52 H62 N18 O13 Zn -","- C52 H62 N18 O13 Zn -","- C208 H248 N72 O52 Zn4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","203832","2020-10-21","18:00:00",""
"2104502","12.3652","0.0018","17.649","0.004","14.83","0.002","90","","95.671","0.011","90","","3220.6","1","293","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena((mu(2)-1,1'-Biphenyl-4,4'-dicarboxylato)-bis(1,10-phenanthroline) cadmium dihydrate)","","- C38 H28 Cd N4 O6 -","- C38 H24 Cd N4 O6 -","- C152 H96 Cd4 N16 O24 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104503","23.244","0.009","11.439","0.004","15.42","0.005","90","","126.11","0.03","90","","3312","2","","","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","s-trans-anti-s-cis-bis(N,N'-bis(6-methyl-2-pyridyl)formamidinato)-bis(nitrato)- cadmium(ii) dichloromethane solvate","","- C27 H30 Cd Cl2 N10 O6 -","- C27 H30 Cd Cl2 N10 O6 -","- C108 H120 Cd4 Cl8 N40 O24 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104504","12.738","0.003","25.57","","20.175","0.003","90","","90","","90","","6571.2","1.8","295","2","","","","","","","","","","6","F d d 2","F 2 -2d","43","","hexakis(dimethylsulfoxide)-calcium diperchlorate","","- C12 H36 Ca Cl2 O14 S6 -","- C12 H36 Ca Cl2 O14 S6 -","- C96 H288 Ca8 Cl16 O112 S48 -","8","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104505","15.243","0.006","10.895","0.005","25.389","0.012","90","","105.5","0.04","90","","4063","3","293","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N-Benzoyl-N',N""-bis(4-methylpiperidine)phosphoric triamide","","- C19 H30 N3 O2 P -","- C19 H30 N3 O2 P -","- C152 H240 N24 O16 P8 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104506","60.457","0.018","16.411","0.006","5.582","0.002","90","","90","","90","","5538","3","120","2","120","2","","","","","","","","5","F d d 2","F 2 -2d","43","","Dimethyl(2-(methylene)-2-(phenylsulfanyl)ethyl)ammonium oxalate","","- C13 H17 N O4 S -","- C13 H17 N O4 S -","- C208 H272 N16 O64 S16 -","16","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104507","22.0888","0.0014","9.7434","0.0006","16.5776","0.001","90","","113.941","0.001","90","","3260.9","0.3","396","","396","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Chloro-(N,N'-bis(2,6-diisopropylphenyl)imidazole)-gold(i) toluene solvate","","- C34 H44 Au Cl N2 -","- C34 H44 Au Cl N2 -","- C136 H176 Au4 Cl4 N8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104508","29.858","0.002","11.1802","0.0008","17.2993","0.0012","90","","125.186","0.001","90","","4719.7","0.6","293","2","90","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","tetra(5,5-dimethylhydantoinato)aurate","Tri-sodium tetrakis(5,5-dimethylhydantoinato)-gold(iii) 5,5-dimethylhydantoin solvate octahydrate","","- C30 H58 Au N12 Na3 O20 -","- C30 H58 Au N12 Na3 O20 -","- C120 H232 Au4 N48 Na12 O80 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","188927","2020-10-21","18:00:00",""
"2104509","25.765","0.003","7.2986","0.0008","22.733","0.003","90","","107.486","0.004","90","","4077.4","0.9","293","2","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","7-Hydroxy-7,8,9,10-tetrahydrobenzo(h)coumarin.","","- C13 H12 O3 -","- C13 H12 O3 -","- C208 H192 O48 -","16","2","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104510","20.618","0.013","49.704","","6.265","0.004","90","","90","","90","","6420","6","293","2","","","","","","","","","","3","F d d 2","F 2 -2d","43","oxabridged spirocyclic seven-membered-ring system","5'-phenyl-2'H-spiro[indene-2,6'-[8]oxabicyclo[3.2.1]octane]-1,2'(3H)-dione","","- C21 H18 O3 -","- C21 H18 O3 -","- C336 H288 O48 -","16","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104511","23.472","0.009","15.475","0.004","19.37","0.004","90","","125.82","0.02","90","","5705","3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(5S)-((4S-n-Butylcarbamoyl-1-ethyl-5-oxopyrrolidin-(3R)-yl)-isobutyl- 2,2-dimethyloxazolidine-3-carboxylic acid t-butyl ester","","- C25 H45 N3 O5 -","- C25 H45 N3 O5 -","- C200 H360 N24 O40 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2104512","8.6495","0.0014","13.614","0.002","21.747","0.003","90","","94.744","0.011","90","","2552","0.7","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","bis(bis(2-pyridyl)amine)-bis(dicyanamide)-iron(ii)","","- C24 H18 Fe N12 -","- C24 H18 Fe N12 -","- C96 H72 Fe4 N48 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104513","29.176","0.004","10.4148","0.0015","21.287","0.003","90","","126.162","0.003","90","","5222.2","1.3","294","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","tris(1,10-phenanthroline)nickel(ii)bis(N-p-toluenesulfonyltaurine)monohydrate","","- C54 H50 N8 Ni O11 S4 -","- C54 H50 N8 Ni O11 S4 -","- C216 H200 N32 Ni4 O44 S16 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","206183","2020-10-21","18:00:00",""
"2104514","38.553","0.009","6.882","0.002","27.215","0.007","90","","128.14","0.02","90","","5679","3","293","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","N-Benzyl-2-(5-(methoxymethyl)-6-oxo-2-phenyl-1,6-dihydropyrimidin-4-yl)- ethanaminium 2,4,6-trinitrophenolate","","- C27 H26 N6 O9 -","- C27 H26 N6 O9 -","- C216 H208 N48 O72 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104515","20.807","0.003","11.012","0.0014","17.781","0.002","90","","94.489","0.002","90","","4061.6","0.9","","","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","6,6""-bis(1-(2,6-di-isopropylphenylimino)ethyl)-2,2',6',2""-terpyridine dichloromethane solvate.","","- C44 H51 Cl2 N5 -","- C44 H51 Cl2 N5 -","- C176 H204 Cl8 N20 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104516","19.844","0.0008","10.076","0.0003","15.339","0.0008","90","","112.783","0.002","90","","2827.7","0.2","296.1","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-{bis(mu(2)-1,2-bis(4-pyridyl)ethane)-bis(isoselenocyanato)-iron(ii)}","","- C26 H24 Fe N6 Se2 -","- C26 H24 Fe N6 Se2 -","- C104 H96 Fe4 N24 Se8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104517","19.913","0.002","11.876","0.002","16.53","0.003","90","","95.54","0.01","90","","3890.9","1","150","","150","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","tetrakis(Pivaloyltrifluoroacetonato)-hafium(iv)","","- C32 H40 F12 Hf O8 -","- C32 F12 Hf O8 -","- C128 F48 Hf4 O32 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104518","30.274","0.003","8.7941","0.0007","18.1442","0.0015","90","","100.506","0.002","90","","4749.6","0.7","293","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(mu(2)-3,6,14,17-tetrakis(2-Pyridylmethyl)-3,6,14,17,23,24-hexaazatricyclo- [17.3.1.1](8,12)tetracosane)-tetrakis(nitrato)-di-cobalt(ii) dihydrate","","- C42 H50 Co2 N14 O14 -","- C42 H50 Co2 N14 O14 -","- C168 H200 Co8 N56 O56 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","189124","2020-10-21","18:00:00",""
"2104519","28.929","0.002","17.9534","0.0014","10.0754","0.0006","90","","104.692","0.004","90","","5061.8","0.6","123","2","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","[Bi(Tm)2]NO2(?).2.5DMF","bis(hydrogen-tris(3-methyl-2-thioxo-1-imidazolyl)borato-S,S',S'') -bismuth(iii) nitrite(?) N,N-dimethylformamide solvate","","- C31.5 H49.5 B2 Bi N15.5 O4.5 S6 -","- C30 H34 B2 Bi N14 O2 S6 -","- C120 H136 B8 Bi4 N56 O8 S24 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104520","14.577","0.003","15.614","0.003","10.582","0.002","90","","114.79","0.03","90","","2186.6","0.9","293","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","tris(Ethylenediamine-N,N')-manganese(ii) 1,5-naphthalenedithiolate monohydrate","","- C16 H32 Mn N6 O S2 -","- C16 H32 Mn N6 O S2 -","- C64 H128 Mn4 N24 O4 S8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104521","14.42","0.003","15.385","0.003","10.535","0.002","90","","113.98","0.03","90","","2135.5","0.9","296","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","tris(Ethylenediamine-N,N')-cobalt(ii) 1,5-naphthalenedithiolate monohydrate","","- C16 H32 Co N6 O S2 -","- C16 H32 Co N6 O S2 -","- C64 H128 Co4 N24 O4 S8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104522","14.42","0.003","15.385","0.003","10.535","0.002","90","","113.98","0.03","90","","2135.5","0.9","296","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","tris(Ethylenediamine-N,N')-nickel(ii) 1,5-naphthalenedithiolate monohydrate","","- C16 H32 N6 Ni O S2 -","- C16 H32 N6 Ni O S2 -","- C64 H128 N24 Ni4 O4 S8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104523","33.419","0.006","7.5925","0.0011","29.974","0.005","90","","117.898","0.002","90","","6721.5","1.9","173","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","bis(2,6-bis(4-(4-Methoxyphenyl)-1,5-dimethylimidazol-2-yl)pyridine-N,N',N"")- copper(ii)diperchlorate acetonitrile benzene solvate.","","- C66 H68.5 Cl2 Cu N12.5 O12 -","- C62 H64 Cl2 Cu N12 O12 -","- C248 H256 Cl8 Cu4 N48 O48 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","x-ray","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104524","25.898","0.003","74.105","0.006","6.853","0.003","90","","90","","90","","13152","6","183","2","","","","","","","","","","2","F d d 2","F 2 -2d","43","","1,3,5-tris(2-(1-adamantyl)ethynyl)benzene","","- C42 H48 -","- C42 H48 -","- C672 H768 -","16","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104525","25.326","0.005","8.8861","0.0018","13.738","0.003","90","","96.95","0.03","90","","3069","1.1","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C34 H28 Cu2 N4 O8 -","- C34 H26 Cu2 N4 O8 -","- C136 H104 Cu8 N16 O32 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104526","19.514","0.002","16.3891","0.0019","27.727","0.003","90","","101.243","0.002","90","","8697.4","1.6","203","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","N,N'-bis(3-((5-Ethoxycarbonyl)-2,4-dimethoxyphenylaminocarbonyl)-4,6- diisopropylphenyl)-N,N'-bis(2,4-dimethoxybenzyl)-4,6-bis(isobutoxy)benzene- 1,3-diamide methanol solvate.","","- C88 H118 N4 O24 -","- C88 H118 N4 O24 -","- C352 H472 N16 O96 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104527","23.945","0.004","7.4886","0.0011","24.771","0.004","90","","111.612","0.003","90","","4129.5","1.1","293","2","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","catena-(mu(4)-3,6,10,13-tetrakis(2-Cyanoethyl)-3,6,10-13-tetra-aza- 1,8(2,6)-dipyridinacyclotetradecaphane)-di-silver(1)) diperchlorate acetonitrile solvate).","","- C34 H44 Ag2 Cl2 N12 O8 -","- C34 H38 Ag2 Cl2 N12 O8 -","- C136 H152 Ag8 Cl8 N48 O32 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104528","10.185","0.002","22.944","0.006","10.047","0.002","90","","91.516","0.018","90","","2347","0.9","168","2","168","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(Neopentyloxy)-bis(2-pyridylmethoxy)-titanium","","- C22 H34 N2 O4 Ti -","- C22 H34 N2 O4 Ti -","- C88 H136 N8 O16 Ti4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104529","13.562","0.0012","19.0518","0.0018","29.098","0.002","90","","92.625","0.003","90","","7510.5","1.1","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(Tetrapropylammonium)(mu(2)-acetamido-N,O)-(mu(2)-3,5-bis(bis- ((N'-t-butylureaylato)-N-ethyl)aminatomethyl)-1H-pyrazolato)-di-cobalt(ii) N,N-dimethylacetamide solvate.","","- C63 H130 Co2 N16 O6 -","- C59 H120 Co2 N15 O5 -","- C236 H480 Co8 N60 O20 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104530","27.814","0.005","12.76","0.002","15.796","0.003","90","","119.415","0.003","90","","4883.4","1.5","223","2","223","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","bis(2-Ph-quinolinolate)dioxomolybdenum","cis-bis(2-Phenyl-8-quinolinolato)-dioxo-molybdenum(vi)","","- C30 H20 Mo N2 O4 -","- C30 H20 Mo N2 O4 -","- C240 H160 Mo8 N16 O32 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104531","27.126","0.003","10.8438","0.0011","30.455","0.003","90","","105.053","0.002","90","","8650.9","1.6","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","25:27,26:28-bis(N,N'-Ethane-1,2-bis(amidoethoxy))calix(4)arene chloroform solvate hydrate.","","- C83 H79 Cl9 N8 O22 -","- C80 H80 Cl9 N8 O18 -","- C320 H320 Cl36 N32 O72 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104532","7.84","0.0005","15.712","0.0013","23.329","0.002","90","","97.966","0.003","90","","2846","0.4","273","","","","","","","","","","synthetic","4","C 1 2/c 1","-C 2yc","15","","(±)-1,2-trans-Di(tri-isopropylsilyloxy)cyclohexane","","- C24 H52 O2 Si2 -","- C24 H52 O2 Si2 -","- C96 H208 O8 Si8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104533","12.129","0.002","12.034","0.002","5.692","0.001","90","","107.05","0.03","90","","794.3","0.3","295","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","2-(Methylamino)-4-(methylimino)-pent-2-ene","","- C7 H14 N2 -","- C7 N2 -","- C28 N8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104534","14.7995","0.0005","16.4658","0.0005","21.5521","0.0007","90","","105.545","0.0008","90","","5059.8","0.3","296.2","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","bis(4'-(4-Methylphenyl)-2,2':6'2""-terpyridine-N,N',N"")-iridium tris(hexa- fluorophosphate) acetonitrile solvate.","","- C48 H40 F18 Ir N8 P3 -","- C48 H40 F18 Ir N8 P3 -","- C192 H160 F72 Ir4 N32 P12 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","194481","2020-10-21","18:00:00",""
"2104535","12.44","0.003","9.2702","0.0019","14.065","0.003","90","","90.42","0.03","90","","1622","0.6","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","bis(acetato-O)-bis-1,3-imidazolidine-2-thione-S)-cadmium(ii)","","- C10 H18 Cd N4 O4 S2 -","- C10 H18 Cd N4 O4 S2 -","- C40 H72 Cd4 N16 O16 S8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104536","17.6928","0.0008","17.7186","0.0008","16.7094","0.0007","90","","99.431","0.001","90","","5167.5","0.4","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","bis(1,3-bis(2,6-Isopropylphenyl)-4,5-dihydro-2-ylidene-copper(ii) hexafluorophosphate","","- C54 H76 Cu F6 N4 P -","- C54 H76 Cu F6 N4 P -","- C216 H304 Cu4 F24 N16 P4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104537","12.188","0.002","20.503","0.002","9.154","0.002","90","","116.97","0.03","90","","2038.7","0.8","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(N,N'-bis(1-Benzylisopropylidene)propane-1,3-diamine-copper(ii)","","- C23 H24 Cu N2 O2 -","- C23 H24 Cu N2 O2 -","- C92 H96 Cu4 N8 O8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104538","27.598","0.004","6.2826","0.0008","23.002","0.003","90","","103.652","0.003","90","","3875.6","0.9","293","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-Allyl-3-methyl-2-phenyl-5-(phenylthio)-1,2,3,4-tetrahydropyrimido(4,5-d) pyrimidine","","- C22 H22 N4 S -","- C22 H22 N4 S -","- C176 H176 N32 S8 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104539","15.171","","14.962","","10.068","","90","","94.1","","90","","2279.47","","183","2","183","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Sodium (1,4,7,10-tetraacetato-1,4,7,10-tetra-azacyclododecane-N,N',N"",N'"",O,O') gallium(iii) pentahydrate","","- C16 H34 Ga N4 Na O13 -","- C16 H34 Ga N4 Na O13 -","- C64 H136 Ga4 N16 Na4 O52 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","199471","2020-10-21","18:00:00",""
"2104540","27.675","0.004","10.3601","0.0015","15.082","0.002","90","","110.954","0.002","90","","4038.3","1","293","2","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(mu(2)-phthalato-tetraaqua-bis[3,2-f2'3'-h]quinoxaline)di-nickel dihydrate","","- C44 H36 N8 Ni2 O14 -","- C44 H36 N8 Ni2 O14 -","- C176 H144 N32 Ni8 O56 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104541","16.0645","0.0015","10.2243","0.001","21.086","0.002","90","","104.469","0.001","90","","3353.5","0.6","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","(1,1'-bis(t-butyl(dimethyl)silylamido)ferrocene)-methyl-bis(tetrahydrofuran)- scandium","","- C31 H57 Fe N2 O2 Sc Si2 -","- C31 H57 Fe N2 O2 Sc Si2 -","- C124 H228 Fe4 N8 O8 Sc4 Si8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104542","21.8163","0.0002","8.9653","0.0001","23.2716","0.0002","90","","104.718","0.001","90","","4402.33","0.08","102","2","102","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","1,4-bis(1'-carboxy-2'-methylprop-2'-yl)benzene","","- C16 H22 O4 -","- C16 H22 O4 -","- C192 H264 O48 -","12","1.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.54184","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104543","22.744","0.004","7.138","0.002","21.509","0.004","90","","120.197","0.004","90","","3018.1","1.2","293","2","293","2","","","","","","","","5","C 1 c 1","C -2yc","9","","(mu(2)-5-Nitroisophthalato-O,O')-aqua-hexamethyl-di-tin(iv) 1,10-phenanthroline","","- C26 H31 N3 O7 Sn2 -","- C26 H31 N3 O7 Sn2 -","- C104 H124 N12 O28 Sn8 -","4","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104544","15.16","0.002","4.8871","0.0005","21.788","0.003","90","","98.02","0.01","90","","1598.5","0.3","298","","","","","","","","","","","3","C 1 c 1","C -2yc","9","","Beta-naphthaflavone 4'-propargyl ether","","- C22 H14 O3 -","- C22 H14 O3 -","- C88 H56 O12 -","4","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7093","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104545","8.274","0.0002","8.839","0.0002","10.086","0.0002","93.235","0.002","100.546","0.002","101.55","0.001","707.16","0.03","296.1","","","","","","","","","","","6","P -1","-P 1","2","","catena-[bis(mu2-1,2-bis(4-Pyridyl)ethane)diisothiocyanato-iron(ii) ethanol solvate","","- C28 H30 Fe N6 O S2 -","- C28 H24 Fe N6 O S2 -","- C28 H24 Fe N6 O S2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104546","9.246","0.0003","9.3525","0.0003","21.5658","0.0008","87.784","0.001","78.42","0.001","66.072","0.001","1667.99","0.1","150","2","","","","","","","","","","5","P -1","-P 1","2","","(eta(5)-Cyclopentadienyl)-(N,N'-bis(2,6-di-isopropylphenyl)-2,3- dihydroimidazole-2-ylidene)-(phenylthiolato)-nickel","","- C38 H46 N2 Ni S -","- C38 H46 N2 Ni S -","- C76 H92 N4 Ni2 S2 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104547","5.4982","0.0011","7.7104","0.0015","13.452","0.003","82.25","0.03","82.83","0.03","78.55","0.03","551","0.2","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","2-(1'-hydroxycyclododecyl)cyclododecanone","","- C24 H44 O2 -","- C24 H44 O2 -","- C24 H44 O2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104548","4.8969","","8.0055","","9.001","","80.439","","75.416","","72.802","","324.614","","245","","","","","","","","","","","5","P -1","-P 1","2","","trans-bis(1,1,1-Triflouro-2,4-pentadionato)platinum(ii)","","- C10 H8 F6 O4 Pt -","- C10 F6 O4 Pt -","- C10 F6 O4 Pt -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104549","10.911","0.003","17.863","0.005","5.573","0.003","90","","93.4","0.03","90","","1084.3","0.7","298","","","","","","","","","","Local laboratory","5","P 1 21 1","P 2yb","4","","2-Phenyl-1-(4-methoxyphenyl)-5-(5-(tricyanoethenyl)-2-thienyl)pyrrole","","- C26 H16 N4 O S -","- C26 H16 N4 O S -","- C52 H32 N8 O2 S2 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104550","8.504","0.0006","10.0582","0.0007","11.3229","0.0008","90.242","0.001","110.246","0.001","105.451","0.001","870.83","0.11","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","bis(1-n-Butyl-1,4-diazabicyclo(2.2.2)octan-1-ium)bis(2-thioxo-1,3-dithiole- 4,5-dithiolato)-nickel(ii)","","- C26 H42 N4 Ni S10 -","- C26 H42 N4 Ni S10 -","- C26 H42 N4 Ni S10 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104551","13.6779","0.0013","10.8762","0.001","16.0769","0.0014","90","","90.024","0.002","90","","2391.7","0.4","173","2","173","2","","","","","","","","6","P 1 21 1","P 2yb","4","trans-(1,4-bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)benzene)2Cu2Cl4","trans-bis(mu(2)-(1,4-bis((S)-4-isopropyl-4,5-dihydro-oxazol-2-yl)benzene))- tetrachloro-di-copper(ii)","","- C36 H48 Cl4 Cu2 N4 O4 -","- C36 H48 Cl4 Cu2 N4 O4 -","- C72 H96 Cl8 Cu4 N8 O8 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104552","11.3991","0.001","14.296","0.0016","14.8001","0.0011","68.146","0.001","68.994","0.001","88.697","0.002","2072.6","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","(mu(2)-3,6,9-trioxaundecane-1,11-dithiolato-S,S,S',S')-hexacarbonyl-di-iron","","- C14 H16 Fe2 O9 S2 -","- C14 H16 Fe2 O9 S2 -","- C56 H64 Fe8 O36 S8 -","4","2","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104553","7.888","0.002","8.103","0.002","9.59","0.002","71.95","0.003","77.227","0.004","71.76","0.003","548.3","0.2","293","2","273","2","","","","","","","","6","P -1","-P 1","2","","catena(bis(mu(2)-4-Methylpyridine-N-oxide-O)-tetrakis(mu(2)-thiocyanato-S,N)- di-nickel(ii))","","- C16 H14 N6 Ni2 O2 S4 -","- C16 H8 N6 Ni2 O2 S4 -","- C16 H8 N6 Ni2 O2 S4 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104554","10.616","0.004","10.616","","17.008","0.006","90","","90","","90","","1916.8","1","183.1","","","","","","","","","","","7","P -4 n 2","P -4 -2n","118","","catena-(tetrakis(mu(3)-2,6-bis(acetylacetato)pyridine)octakis(mu(2)-cyano)- hexadeca-aqua-tetracyano-di-chromium-tetra-cobalt-di-lanthanum","","- C32 H30 Co2 Cr La N8 O12 -","- C32 H22 Co2 Cr La N8 O12 -","- C64 H44 Co4 Cr2 La2 N16 O24 -","2","0.25","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104555","10.636","0.002","10.636","","16.878","0.002","90","","90","","90","","1909.3","0.4","183.1","","","","","","","","","","","7","P -4 n 2","P -4 -2n","118","","catena-(tetrakis(mu(3)-2,6-bis(acetylacetato)pyridine)octakis(mu(2)-cyano)- hexadeca-aqua-tetracyano-di-chromium-tetra-cobalt-di-lanthanum","","- C32 H30 Co2 Cr Gd N8 O12 -","- C32 H22 Co2 Cr Gd N8 O12 -","- C64 H44 Co4 Cr2 Gd2 N16 O24 -","2","0.25","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104556","10.281","0.007","15.338","0.01","13.684","0.009","90","","92.126","0.001","90","","2156","2","","","293","2","","","","","","","","9","P 1 21 1","P 2yb","4","","","","- C41 H42 Cl2 F6 Fe N2 P Pd Sb -","- C41 H42 Cl2 F6 Fe N2 P Pd Sb -","- C82 H84 Cl4 F12 Fe2 N4 P2 Pd2 Sb2 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","x-ray","0.71073","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104557","8.6244","0.0003","14.6244","0.0005","15.3213","0.0005","104.322","0.002","97.42","0.002","105.32","0.002","1766.29","0.11","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","Tetraphenylarsonium tris(mu(2)-acetamidato)-tetrachloro-di-platinum(ii) pentane solvate","","- C32.5 H38 As Cl4 N3 O3 Pt2 -","- C30 H32 As Cl4 N3 O3 Pt2 -","- C60 H64 As2 Cl8 N6 O6 Pt4 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104558","8.0791","0.0018","15.672","0.003","36.082","0.008","90","","90","","90","","4568.5","1.7","223","2","223","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","(R)-Binaphthyl-Tf2,OH","(R)-2-(bis(Trifluoromethanesulfonato)methyl)-2'-hydroxy-1,1'-binaphthalene","","- C23 H14 F6 O5 S2 -","- C23 H14 F6 O5 S2 -","- C184 H112 F48 O40 S16 -","8","2","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104559","6.627","0.0008","10.997","0.0002","11.606","0.0002","97.894","0.008","102.044","0.009","106.543","0.009","775.29","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","meso-2,2,7,7-Tetramethyl-4,5-bis(1,4,4-trimethyl-3-oxopent-1-en-1-ylamino)- octane-3,6-dione","","- C28 H48 N2 O4 -","- C28 H12 N2 O4 -","- C28 H12 N2 O4 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104560","9.644","0.002","10.568","0.002","11.065","0.003","75.74","0.03","84.36","0.03","68.5","0.03","1016.9","0.5","293","","293","","","","","","","","","3","P -1","-P 1","2","","2-Biphenylmethanol","","- C13 H12 O -","- C13 O -","- C52 O4 -","4","2","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104561","8.406","0.0013","10.4494","0.0016","14.278","0.002","104.405","0.003","90.34","0.003","99.668","0.003","1196","0.3","203","2","203","2","","","","","","","","6","P -1","-P 1","2","","bis(4-Mercaptophenoxy)-bis(2-pyridylmethoxy)-titanium","","- C24 H22 N2 O4 S2 Ti -","- C24 H20 N2 O4 S2 Ti -","- C48 H40 N4 O8 S4 Ti2 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104562","9.1271","0.0018","11.004","0.003","5.916","0.002","102.48","0.02","98.16","0.02","105.538","0.018","546.2","0.3","200.1","","","","","","","","","","","3","P -1","-P 1","2","","6,6,12,12-Tetrafluoro-2,8-diphenyl-6,12-dihydroindeno(1,2-b)fluorene","","- C32 H18 F4 -","- C32 H18 F4 -","- C32 H18 F4 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104563","9.698","0.009","14.93","0.006","4.881","0.008","99.46","0.07","98.38","0.1","79.63","0.05","680.8","1.3","200.1","","","","","","","","","","","4","P -1","-P 1","2","","6,6,12,12-Tetrafluoro-bis-2,8-bis(4-trifluoroacetyl)phenyl)-6,12- dihydroindeno(1,2-b)fluorene","","- C36 H16 F10 O2 -","- C36 H16 F10 O2 -","- C36 H16 F10 O2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104564","9.1937","0.0005","11.5288","0.0006","12.5921","0.0007","87.648","0.001","80.507","0.001","71.088","0.001","1245.22","0.12","293","2","293","2","","","","","","","synthesis","4","P -1","-P 1","2","","t-Butyl-1-(t-butoxycarbonylhydrazino)-2-(4-nitrophenylhydrazono)cyclopentane-1- carboxylate","","- C21 H31 N5 O6 -","- C21 H31 N5 O6 -","- C42 H62 N10 O12 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104565","10.62","0.003","10.801","0.003","14.555","0.005","68.923","0.004","83.075","0.004","86.064","0.004","1545.9","0.8","295","2","","","","","","","","","","6","P -1","-P 1","2","","bis(tetrakis(Imidazole)-zinc)bis(mu-4-oxo)-tetrakis(mu-3-oxo)- hexakis(mu-2-oxo)-tetradecaoxo-bis(imidazole)-octa-molybdenum hexahydrate","","- C30 H52 Mo8 N20 O32 Zn2 -","- C30 H52 Mo8 N20 O32 Zn2 -","- C30 H52 Mo8 N20 O32 Zn2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","203832","2020-10-21","18:00:00",""
"2104566","6.4358","0.0006","9.4851","0.0008","14.3753","0.0013","94.858","0.001","97.176","0.002","99.343","0.001","854.15","0.13","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","1,1'-bis(Dicyclohexylphosphino)cobaltocenium hexafluorophosphate","","- C34 H52 Co F6 P3 -","- C34 H52 Co F6 P3 -","- C34 H52 Co F6 P3 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104567","6.6176","0.0001","11.48","0.0002","12.5156","0.0002","67.493","0.001","77.202","0.001","86.996","0.001","856.01","0.03","273","2","273","2","","","","","","","","6","P -1","-P 1","2","","bis(mu(2)-Chloro)-bis(bis(2-pyridin-2-ylethyl)amine-N,N',N'')-di-copper(ii) diperchlorate","","- C28 H34 Cl4 Cu2 N6 O8 -","- C28 H34 Cl4 Cu2 N6 O8 -","- C28 H34 Cl4 Cu2 N6 O8 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104568","9.378","0.003","9.474","0.003","12.814","0.004","74.499","0.004","73.807","0.005","64.67","0.005","973.7","0.5","294","2","294","2","","","","","","","","5","P -1","-P 1","2","","8-Chloro-1-(p-chlorophenyl)-3,3-dimethyl-delta-carbolin-2,4-dione dichloromethane solvate","","- C39 H30 Cl6 N4 O4 -","- C39 H30 Cl6 N4 O4 -","- C39 H30 Cl6 N4 O4 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104569","5.838","0.001","9.441","0.002","11.595","0.002","77.15","0.03","87.89","0.03","86.22","0.03","621.6","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","N-Ethoxycarbonyl-N'-m-tolylthiourea","","- C11 H14 N2 O2 S -","- C11 H11 N2 O2 S -","- C22 H22 N4 O4 S2 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104570","8.7116","0.0003","8.9282","0.0004","10.3514","0.0004","81.577","0.003","71.429","0.003","66.61","0.002","700.3","0.05","273","2","273","2","","","","","","","","3","P -1","-P 1","2","","9-Phenyl-9H-xanthen-9-ol","","- C19 H14 O2 -","- C19 H14 O2 -","- C38 H28 O4 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104571","5.768","0.005","8.486","0.009","14.5","0.02","95.4","0.08","100.78","0.09","106.05","0.08","662","1.4","213.2","","","","","","","","","","","5","P -1","-P 1","2","","bis(Isopropylammonium)biphenyl-4,4'-disulfonate 1,4-dioxane clathrate","","- C22 H36 N2 O8 S2 -","- C22 H36 N2 O8 S2 -","- C22 H36 N2 O8 S2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.5419","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104572","6.27","0.05","7.99","0.03","14.5","0.2","82.5","0.6","89.7","0.7","89.4","0.4","720","12","296.2","","","","","","","","","","","5","P -1","-P 1","2","","bis(n-Propylammonium) biphenyl-4,4'-disulfonate 1,4-dioxane clathrate","","- C22 H36 N2 O8 S2 -","- C22 H36 N2 O8 S2 -","- C22 H36 N2 O8 S2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.5419","CuKα","","","","","","","","","","","","","","","","","has coordinates","287892","2023-11-30","16:04:09",""
"2104573","8.0057","0.0016","9.2327","0.0018","13.618","0.003","95.89","0.03","101.27","0.03","103.71","0.03","947.2","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","hexakis(1H-Imidazole)-cobalt(ii) bis(4-nitrobenzoate) dihydrate","","- C32 H36 Co N14 O10 -","- C32 H36 Co N14 O10 -","- C32 H36 Co N14 O10 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104574","9.8733","0.0019","10.3078","0.0018","11.5645","0.0014","111.169","0.01","93.351","0.013","93.971","0.013","1090.5","0.3","295","2","295","2","","","","","","","","6","P -1","-P 1","2","","catena-bis(mu(2)-N,N'-bis(2-Pyridyl)adipoamide)-di-silver(i) diperchlorate acetonitrile solvate","","- C18 H21 Ag Cl N5 O6 -","- C18 H21 Ag Cl N5 O6 -","- C36 H42 Ag2 Cl2 N10 O12 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","281689","2023-03-07","09:04:01",""
"2104575","9.8724","0.0018","10.2111","0.0011","11.5477","0.0012","111.007","0.008","93.701","0.012","93.778","0.01","1079.5","0.3","295","2","295","2","","","","","","","","7","P -1","-P 1","2","","catena-bis(mu(2)-N,N'-bis(2-Pyridyl)adipoamide)-di-silver(i) bis(tetrafluoro- borate) acetonitrile solvate monohydrate","","- C18 H22 Ag B F4 N5 O2.5 -","- C18 H21 Ag B F4 N5 O2.5 -","- C36 H42 Ag2 B2 F8 N10 O5 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","281689","2023-03-07","09:04:01",""
"2104576","11.0167","0.0008","8.9139","0.0008","14.87","0.001","90","","105.508","","90","","1407.1","0.19","113.2","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","2,2'-bis(Methoxymethoxy)-3-(2,2-dimethylindanon-5-yl)-(R)-1,1'-binaphthyl","","- C35 H32 O5 -","- C35 H32 O5 -","- C70 H64 O10 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104577","7.9747","0.0003","15.2901","0.0006","10.4868","0.0004","90","","99.03","","90","","1262.85","0.08","173","","173","","","","","","","","","6","P 1 21 1","P 2yb","4","PdCl2(t-Bu-QuinoxP*)","((R,R)-2,3-bis((t-butyl)methylphosphino)quinoxaline)-dichloro-palladium dichloromethane solvate","","- C19 H30 Cl4 N2 P2 Pd -","- C19 H30 Cl4 N2 P2 Pd -","- C38 H60 Cl8 N4 P4 Pd2 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104578","9.2049","0.0013","10.0699","0.0015","22.266","0.003","91.965","0.012","100.722","0.013","110.64","0.015","1886.5","0.5","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","4-Methylpyridinium 4-methylpyridine pentaborate","","- C12 H19 B5 N2 O10 -","- C12 H19 B5 N2 O10 -","- C48 H76 B20 N8 O40 -","4","2","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104579","17.269","","27.3","","8.154","","90","","90","","90","","3844.15","","295","2","295","2","","","","","","","","6","F d d 2","F 2 -2d","43","","Tribromo-bis(N,N'-dimethylpropyleneurea-O)-iron(iii)","","- C12 H24 Br3 Fe N4 O2 -","- C12 H24 Br3 Fe N4 O2 -","- C96 H192 Br24 Fe8 N32 O16 -","8","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104580","11.824","0.0004","12.2822","0.0004","14.4063","0.0005","104.507","0.002","94.677","0.002","98.883","0.002","1985.28","0.12","273","2","273","2","","","","","","","","6","P -1","-P 1","2","","bis(bis(mu(2)-3-Bromobenzoato-O,O')-2,2'-bipyridyl)-(3-bromobenzoato-O,O')- terbium(iii) bis(3-bromo-benzoic acid) dihydrate","","- C76 H52 Br8 N4 O18 Tb2 -","- C76 H54 Br8 N4 O18 Tb2 -","- C76 H54 Br8 N4 O18 Tb2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","194546","2020-10-21","18:00:00",""
"2104581","10.2618","0.0002","11.3104","0.0002","11.8008","0.0002","69.224","0.001","80.329","0.001","74.435","0.001","1229.6","0.04","273","2","273","2","","","","","","","","6","P -1","-P 1","2","","bis(bis(mu(2)-2-Bromobenzoato-O,O')-(acetato-O,O')-2,2'-bipridyl)-terbium(iii)","","- C52 H38 Br4 N4 O12 Tb2 -","- C52 H32 Br4 N4 O12 Tb2 -","- C52 H32 Br4 N4 O12 Tb2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104582","10.1048","0.0006","10.6755","0.0007","11.9266","0.0008","90.188","0.003","99.526","0.002","100.981","0.002","1244.79","0.14","273","2","273","2","","","","","","","","5","P -1","-P 1","2","","bis(mu(2)-phthalato)-bis(hydrogenphthalato)-bis(1,10-phenanthroline)- tetra-aquo-di-europium(iii)","","- C56 H34 Eu2 N4 O20 -","- C56 H34 Eu2 N4 O20 -","- C56 H34 Eu2 N4 O20 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104583","11.3325","0.0006","12.315","0.0007","12.801","0.0007","63.873","0.003","68.769","0.003","80.727","0.003","1495.09","0.15","273","2","273","2","","","","","","","","6","P -1","-P 1","2","","bis(mu(2)-2-Chlorobenzoato-O,O,O')-bis(mu(2)-2-chlorobenzoato-O,O')- bis(2-chlorobenzoato-O,O')-bis(2,2'-bipyridyl)di-dysprosium(iii)","","- C62 H40 Cl6 Dy2 N4 O12 -","- C62 H40 Cl6 Dy2 N4 O12 -","- C62 H40 Cl6 Dy2 N4 O12 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104584","8.9803","0.0002","9.116","0.0002","11.8392","0.0005","89.394","0.005","85.806","0.005","75.797","0.004","937.04","0.05","173.1","","","","","","","","","","","6","P -1","-P 1","2","","(N-(3-Methylpropyl)-N,N-bis(2-pyridylmethyl)amine-N,N',N"",O)-chloro- copper(ii) perchlorate.","","- C16 H21 Cl2 Cu N3 O5 -","- C16 H21 Cl2 Cu N3 O5 -","- C32 H42 Cl4 Cu2 N6 O10 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104585","12.818","0.0012","12.9727","0.0013","13.4625","0.0011","60.716","0.002","78.783","0.002","83.127","0.003","1914.4","0.3","296.1","","","","","","","","","","","4","P -1","-P 1","2","MeVinax","Trimethyl-vinaxanthone acetone chloroform solvent","","- C38 H35 Cl3 O15 -","- C38 H34 Cl3 O15 -","- C76 H68 Cl6 O30 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71075","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104586","8.913","0.002","5.0967","0.0011","31.892","0.007","90","","95.313","0.003","90","","1442.5","0.5","298","2","298","2","","","","","","","","4","C 1 2 1","C 2y","5","","N-benzyl-D-glycero-D-gulo-heptonamide","","- C14 H21 N O7 -","- C14 H20.5 N O7 -","- C56 H82 N4 O28 -","4","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104587","13.518","0.003","14.663","0.003","16.499","0.003","92.87","0.03","90.92","0.03","94.06","0.03","3257.4","1.2","293","2","293","2","","","","","","","","8","P -1","-P 1","2","","(Acetylacetonato)-(N,N'-bis(2,6-bis(3,5-difluorophenyl)phenyl)-1,4-diaza- 2,3-dimethylbutadiene)-nickel(ii) tetrakis(pentafluorophenyl)borate dichloromethane solvent","","- C70 H33 B Cl2 F28 N2 Ni O2 -","- C70 H30 B Cl2 F28 N2 Ni O2 -","- C140 H60 B2 Cl4 F56 N4 Ni2 O4 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104588","8.6793","0.0005","11.7118","0.0007","11.852","0.0007","84.111","0.001","79.798","0.001","84.993","0.001","1176.51","0.12","273","2","273","2","","","","","","","","8","P -1","-P 1","2","","Chloro(eta(2)-4,5-dichloro-N-methyl-N'-(propen-3-yl)imidazol-2-ylidene)-eta(5)- pentamethylcyclopentadienyl-iridium(iii) hexafluorophosphate methanol solvate.","","- C35 H50 Cl6 F12 Ir2 N4 O P2 -","- C35 H46 Cl6 F12 Ir2 N4 O P2 -","- C35 H46 Cl6 F12 Ir2 N4 O P2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104589","10.143","0.0004","11.374","0.0005","16.292","0.0007","87.179","0.002","86.37","0.0019","73.739","0.0018","1799.77","0.13","293","","","","","","","","","","","3","P -1","-P 1","2","","1,3-bis(2,6-Dimethylphenyl)4,5,6,7-tetrahydro-3H-1,3-diazepin-2-yl radical.","","- C21 H26 N2 -","- C21 N2 -","- C84 N8 -","4","2","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104590","9.4284","0.0011","9.514","0.001","10.4025","0.0012","93.371","0.003","91.847","0.003","113.377","0.002","853.47","0.17","296","2","","","","","","","","","","5","P -1","-P 1","2","","N-(1-(1H-Pyrrol-2-yl)-2-phenylethylidene)-4-methylbenzenesulfonamide","","- C19 H18 N2 O2 S -","- C19 H18 N2 O2 S -","- C38 H36 N4 O4 S2 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104591","11.885","0.003","14.33","0.004","14.588","0.004","61.422","0.005","73.105","0.005","68.882","0.005","2014","0.9","293","2","","","","","","","","","","5","P -1","-P 1","2","","","","- C76 H96 Cl6 N6 O12 -","- C76 H96 Cl6 N6 O12 -","- C76 H96 Cl6 N6 O12 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104592","10.376","0.005","8.884","0.005","4.378","0.005","83.046","0.005","84.413","0.005","71.181","0.005","378.5","0.5","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","2,4,13,15-Tetraoxa(5.5)metacyclophane","","- C18 H20 O4 -","- C18 H20 O4 -","- C18 H20 O4 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104593","8.32","0.005","8.445","0.005","7.603","0.005","118.167","0.005","66.439","0.005","124.566","0.005","381.4","0.4","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","2,4,13,15-Tetraoxa(5.5)paracyclophane","","- C18 H20 O4 -","- C18 H20 O4 -","- C18 H20 O4 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104594","9.5281","0.0012","9.6978","0.0012","9.7154","0.0012","76.882","0.002","79.524","0.002","66.31","0.001","796.47","0.17","273","2","273","2","","","","","","","","5","P -1","-P 1","2","","bis(mu(2)-N-Salicylideneglycinato-N,O,O,O')-tetrakis(imidazole-N)-di- nickel(ii)","","- C30 H30 N10 Ni2 O6 -","- C30 H30 N10 Ni2 O6 -","- C30 H30 N10 Ni2 O6 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104595","8.608","0.004","9.683","0.004","10.836","0.005","88.964","0.006","66.644","0.006","85.468","0.005","826.5","0.6","273","2","","","","","","","","","","5","P -1","-P 1","2","","N-Salicylideneglycinato-N,O,O')-bis(imidazole-N)-di-zinc(ii)","","- C15 H15 N5 O3 Zn -","- C15 H15 N5 O3 Zn -","- C30 H30 N10 O6 Zn2 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104596","11.3322","0.0006","12.3125","0.0007","12.8349","0.0007","63.915","0.003","68.774","0.003","80.844","0.003","1499.3","0.15","273","2","273","2","","","","","","","","6","P -1","-P 1","2","","bis(mu(2)-2-Chlorobenzoato-O,O,O')-bis(mu(2)-2-chlorobenzoato-O,O')- bis(2-chlorobenzoato-O,O')-bis(2,2'-bipyridine-N,N')-di-terbium(ii).","","- C62 H40 Cl6 N4 O12 Tb2 -","- C62 H40 Cl6 N4 O12 Tb2 -","- C62 H40 Cl6 N4 O12 Tb2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104597","19.7692","0.0006","10.0002","0.0003","13.6106","0.0004","90","","126.373","0.03","90","","2166.5","0.8","298","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5,6-bis(Ethoxycarbonyl)-3,8-diphenyl-1,2,3,4,5a,7,8,8b-octaaza-acenaphthalene","","- C22 H20 N8 O4 -","- C22 H20 N8 O4 -","- C88 H80 N32 O16 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104598","8.922","0.0004","9.095","0.0005","9.656","0.0004","110.318","0.003","97.529","0.003","105.768","0.003","684.73","0.06","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","catena-(bis(mu(2)-oxalato-O,O',O'',O''')-bis(2,2'-bipyridine)-di-copper(ii)) tetrahydrate","","- C12 H12 Cu N2 O6 -","- C12 H8 Cu N2 O6 -","- C24 H16 Cu2 N4 O12 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","199861","2020-10-21","18:00:00",""
"2104599","13.1083","0.0002","20.455","0.0004","13.113","0.0003","90","","89.977","0.001","90","","3515.99","0.12","100","2","","","","","","","","","synthesis as described","4","P 1 21 1","P 2yb","4","","bis(bis(6-t-butyl-2-pyridinyl)amido)-zinc(ii)","","- C36 H48 N6 Zn -","- C36 H48 N6 Zn -","- C144 H192 N24 Zn4 -","4","2","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104600","5.097","0.0008","7.1061","0.0013","8.7475","0.0012","103.625","0.009","103.274","0.009","108.086","0.009","276.54","0.08","273","2","273","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H10 Cl2 N2 O8 -","- C6 H10 Cl2 N2 O8 -","- C6 H10 Cl2 N2 O8 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104601","11.536","0.0018","12.129","0.002","12.492","0.002","81.62","0.02","82.57","0.02","73.4","0.02","1650","0.5","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","(2,2'-Bipyridyl)-bis(4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedionato)- lead(ii)","","- C76 H48 F12 N4 O8 Pb2 -","- C76 H48 F12 N4 O8 Pb2 -","- C76 H48 F12 N4 O8 Pb2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104602","16.058","","17.557","","20.922","","90","","93.144","","90","","5889.67","","","","273","2","","","","","","","","6","C 1 c 1","C -2yc","9","","[N-methyl-N,N',N'-tris(2-pyridylmethylethane-1,2-diamine Mn H2O] ](BPh4)2","","- C69 H67 B2 Mn N5 O -","- C69 H65 B2 Mn N5 O -","- C276 H260 B8 Mn4 N20 O4 -","4","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","x-ray","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104603","10.089","0.0011","10.742","0.0008","11.418","0.0012","108.455","0.007","95.985","0.007","117.955","0.006","988.6","0.2","150","1","150","1","","","","","","","","7","P -1","-P 1","2","","bis(mu-2-Fluoro)di-n-butyl-diaquo-bis(2-(dimethylaminomethylphenyl)- ditin(IV) trifluoromethylsulfonate.","","- C28 H46 F8 N2 O8 S2 Sn2 -","- C28 H46 F8 N2 O8 S2 Sn2 -","- C28 H46 F8 N2 O8 S2 Sn2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104604","4.7559","0.0002","8.1563","0.0004","8.6068","0.0004","92.436","0.002","102.362","0.001","106.146","0.001","311.4","0.02","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","Trans-bis-(1,1,1-trifluoropentan-2,4-dionato) copper(II)","","- C10 H8 Cu F6 O4 -","- C10 H8 Cu F6 O4 -","- C10 H8 Cu F6 O4 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104605","7.848","0.0016","13.019","0.003","13.636","0.003","97.41","0.03","97.25","0.03","103.77","0.03","1324","0.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","catena-(tetrakis(mu(2)-3-(3-hydroxylphenyl)acrylato)-bis-(3-(3-hydroxyl- phenyl)acrylato)diaqua-di-europium(iii) dihydrate","","- C27 H27 Eu O12 -","- C27 H21 Eu O11 -","- C54 H42 Eu2 O22 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","249787","2020-10-21","18:00:00",""
"2104606","7.3094","0.0003","8.5764","0.0004","13.4415","0.0005","96.464","0.003","93.87","0.003","100.107","0.003","820.99","0.06","173","2","","","","","","","","","","6","P -1","-P 1","2","","bis(mu(2)-2-Amino-4,6-dimethylpyridine-N,N')-bis(2-amino-4,6-dimethyl- pyrimidine-N)-di-silver perchlorate.","","- C24 H36 Ag2 Cl2 N12 O8 -","- C24 H18 Ag2 Cl2 N12 O8 -","- C24 H18 Ag2 Cl2 N12 O8 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104607","7.89","0.09","5.76","0.03","11.18","0.07","90","","90.4","0.2","90","","508","7","","","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(2R,5R,6S)-6-Methyl-2-phenyl-4-oxa-1-azabicyclo[3,2,0]heptane-7-one","","- C12 H13 N O2 -","- C12 H13 N O2 -","- C24 H26 N2 O4 -","2","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104608","13.1202","0.0013","16.6253","0.0016","17.5706","0.0017","78.601","0.002","81.694","0.002","89.735","0.002","3716.5","0.6","90","2","90","2","","","","","","","","4","P -1","-P 1","2","","bis(mu(2)-5,10,15-Tris(3,5-di-t-butyl)phenyl)-20(1H-1,2,3-triazol-4-yl)- di-zinc(ii) acetonitrile benzene solvate","","- C168 H194 N22 Zn2 -","- C168 H194 N22 Zn2 -","- C168 H194 N22 Zn2 -","1","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","194481","2020-10-21","18:00:00",""
"2104609","14.737","","22.671","","20.833","0.004","90","","90","","90","","6960.4","1.3","150","2","","","","","","","","","","7","C 2 2 21","C 2c 2","20","","Tetrakis(mu(3)-Acetato-O,O,O')-bis(mu(2)-acetato-O,O)-bis(mu(2)-(eta- propyliminomethyl)-4-methyl-6-((bis(pyridin-2-ylmethyl)amino)phenolato)- bis(methanol)-tetra-nickel(ii)-sodium perchlorate.","","- C62 H80 Cl N8 Na Ni4 O20 -","- C62 H80 Cl N8 Na Ni4 O20 -","- C248 H320 Cl4 N32 Na4 Ni16 O80 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104610","14.8237","0.0016","22.6797","0.0016","21.3521","0.0018","90","","90","","90","","7178.5","1.1","150","2","","","","","","","","","","8","C 2 2 21","C 2c 2","20","","Tetrakis(mu(3)-Acetato-O,O,O')-bis(mu(2)-acetato-O,O)-bis(mu(2)-(eta- propyliminomethyl)-4-methyl-6-((bis(pyridin-2-ylmethyl)amino)phenolato)- bis(methanol)-tetra-nickel(ii)-sodium hexafluorophosphate.","","- C62 H80 F6 N8 Na Ni4 O16 P -","- C62 H80 F6 N8 Na Ni4 O16 P -","- C248 H320 F24 N32 Na4 Ni16 O64 P4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104611","8.697","0.003","16.353","0.003","12.652","0.004","90","","102.78","0.02","90","","1754.8","0.9","288.2","","","","","","","","","","","8","P 1 21/m 1","-P 2yb","11","","Dichloro-(bis(6-(neopentylamino)pyrid-2-ylmethyl)(pyrid-2-ylmethyl)amine- N,N',N'',N''')-ruthenium(iii) hexafluorophosphate monohydrate","","- C28 H44 Cl2 F6 N6 O2 P Ru -","- C28 H44 Cl2 F6 N6 O2 P Ru -","- C56 H88 Cl4 F12 N12 O4 P2 Ru2 -","2","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","191014","2020-10-21","18:00:00",""
"2104612","18.319","0.017","14.366","0.015","26.75","0.03","90","","110.29","0.07","90","","6603","12","200","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Catena-(tetrakis(mu(2)-(1-(1-imidazolyl)-4-(imidazol-1-ylmethyl)benzene))- bis(sulfato)-di-copper(ii) heptadecahydrate)","","- C26 H41 Cu N8 O12.5 S -","- C26 H24 Cu N8 O12.5 S -","- C208 H192 Cu8 N64 O100 S8 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71075","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104613","18.741","","14.455","","26.423","","90","","110.856","","90","","6689.01","","200","","200","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Catena-tetrakis(mu(2)-(1-(1-imidazole)-4-(imidazol-1-ylmethyl)benzene))- diaqua-bis(sulfato)-di-cobalt(ii) hydrate","","- C26 H40.5 Co N8 O12.25 S -","- C26 H24 Co N8 O12.25 S -","- C208 H192 Co8 N64 O98 S8 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104614","15.127","","10.928","","22.186","","90","","106.339","","90","","3519.4","","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N-Benzoyl-N',N""-bis(piperidine)phosphoric triamide","","- C17 H26 N3 O2 P -","- C17 H26 N3 O2 P -","- C136 H208 N24 O16 P8 -","8","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104615","13.266","0.0005","16.846","0.0007","16.703","0.0008","90","","90","","90","","3732.8","0.3","296.1","","","","","","","","","","","6","P b a m","-P 2 2ab","55","","catena-[tetrakis(mu(2)-1,2-bis(4-pyridyl)ethane)-tetrakis(isoselenocyanato)- di(iron(ii) bis(ethanol) clathrate]","","- C30 H36 Fe N6 O2 Se2 -","- C32 H24 Fe N6 Se2 -","- C128 H96 Fe4 N24 Se8 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104616","4.6688","0.0017","19.13","0.01","15.883","0.009","90","","100.99","0.01","90","","1392.6","1.2","293","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","cis-bis(1,1,1-Trifluoro-2,4-pentadionato)platinum(ii)","","- C10 H8 F6 O4 Pt -","- C10 F6 O4 Pt -","- C40 F24 O16 Pt4 -","4","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104617","11.816","0.002","15.599","0.003","19.642","0.004","90","","98.22","0.03","90","","3583.2","1.2","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","mu(2)-N-(3-Carboxysalicylidene)-N'-(salicylaldehyde)- (1,2-ethylenediamine-N,N',O,O,O',O'-aqua-(methanol)-di-copper(ii)- magnesium methanol solvate","","- C36 H36 Cu2 Mg N4 O11 -","- C36 H36 Cu2 Mg N4 O11 -","- C144 H144 Cu8 Mg4 N16 O44 -","4","1","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","199607","2020-10-21","18:00:00",""
"2104618","25.844","","13.221","0.008","12.663","0.008","90","","98.278","","90","","4282","4","203","2","203","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(4-Adamantylphenoxy)-bis(2-pyridylmethoxy)-titanium","","- C44 H50 N2 O4 Ti -","- C44 H50 N2 O4 Ti -","- C176 H200 N8 O16 Ti4 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104619","11.978","0.001","12.653","0.001","10.363","0.001","90","","90","","90","","1570.6","0.2","295","","","","","","","","","","","4","P b c n","-P 2n 2ab","60","","bis(2-Methylamino-4-methylimino-2-pentene)copper(II)","","- C14 H26 Cu N4 -","- C12 Cu N4 -","- C48 Cu4 N16 -","4","0.5","BK5088","Marsh, Richard E.","Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?","Acta Crystallographica Section B","2009","65","6","782","783","10.1107/S0108768109046448","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104620","15.4073","0.0002","15.4073","0.0002","19.6748","0.0003","90","","90","","90","","4670.5","0.11","10","","","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D6.75 N O -","- C192 D216 N32 O32 -","32","4","BK5090","Palatinus, Lukáš; Damay, Françoise","Towards a more reliable symmetry determination from powder diffraction: a redetermination of the low-temperature structure of 4-methylpyridine-<i>N</i>-oxide","Acta Crystallographica Section B","2009","65","6","784","786","10.1107/S0108768109042608","powder diffraction","neutron","1.2253","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104621","5.4698","0.0008","5.4698","0.0008","8.992","0.003","90","","90","","120","","232.99","0.09","298","2","298","2","","","","","","","","3","R 3 m :H","R 3 -2""","160","","","","- K N O3 -","- K N O3 -","- K3 N3 O9 -","3","0.166667","BP5023","Freney, Evelyn J.; Garvie, Laurence A. J.; Groy, Thomas L.; Buseck, Peter R.","Growth and single-crystal refinement of phase-III potassium nitrate, KNO~3~","Acta Crystallographica Section B","2009","65","6","659","663","10.1107/S0108768109041019","","","0.71073","MoKα","","0.0224","0.0224","","","0.0544","0.0544","","","","","","1.226","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104622","5.4325","0.0002","5.4325","0.0002","8.8255","0.0007","90","","90","","120","","225.56","0.02","123","2","123","2","","","","","","","","3","R 3 m :H","R 3 -2""","160","","","","- K N O3 -","- K N O3 -","- K3 N3 O9 -","3","0.166667","BP5023","Freney, Evelyn J.; Garvie, Laurence A. J.; Groy, Thomas L.; Buseck, Peter R.","Growth and single-crystal refinement of phase-III potassium nitrate, KNO~3~","Acta Crystallographica Section B","2009","65","6","659","663","10.1107/S0108768109041019","","","0.71073","MoKα","","0.0167","0.0167","","","0.041","0.041","","","","","","1.137","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104623","26.4353","0.0019","5.1398","0.0004","9.0845","0.0006","90","","90","","90","","1234.33","0.15","100","2","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","chlorpropamide, ε`-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5033","Drebushchak, Tatiana N.; Chesalov, Yury A.; Boldyreva, Elena V.","A conformational polymorphic transition in the high-temperature ε-form of chlorpropamide on cooling: a new ε'-form","Acta Crystallographica Section B","2009","65","6","770","781","10.1107/S010876810903290X","","","0.71073","MoKα","","0.073","0.0466","","","0.0833","0.0878","","","","","","0.971","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104624","19.805","0.002","7.35","0.0007","9.1295","0.0009","90","","90","","90","","1329","0.2","250","2","250","2","","","","","","","","6","P n a 21","P 2c -2n","33","chlorpropamide, ε-form","4-chloro-<i>N</i>-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5033","Drebushchak, Tatiana N.; Chesalov, Yury A.; Boldyreva, Elena V.","A conformational polymorphic transition in the high-temperature ε-form of chlorpropamide on cooling: a new ε'-form","Acta Crystallographica Section B","2009","65","6","770","781","10.1107/S010876810903290X","","","0.71073","MoKα","","0.0873","0.0442","","","0.091","0.0984","","","","","","0.849","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104625","26.455","0.004","5.1924","0.0009","9.1219","0.0011","90","","90","","90","","1253","0.3","200","2","200","2","","","","","","","","6","P n a 21","P 2c -2n","33","chlorpropamide, ε`-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5033","Drebushchak, Tatiana N.; Chesalov, Yury A.; Boldyreva, Elena V.","A conformational polymorphic transition in the high-temperature ε-form of chlorpropamide on cooling: a new ε'-form","Acta Crystallographica Section B","2009","65","6","770","781","10.1107/S010876810903290X","","","0.71073","MoKα","","0.1103","0.0542","","","0.1186","0.1274","","","","","","0.902","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104626","26.657","0.006","5.0938","0.0016","8.9941","0.0018","90","","90","","90","","1221.3","0.5","105","2","105","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5033","Drebushchak, Tatiana N.; Chesalov, Yury A.; Boldyreva, Elena V.","A conformational polymorphic transition in the high-temperature ε-form of chlorpropamide on cooling: a new ε'-form","Acta Crystallographica Section B","2009","65","6","770","781","10.1107/S010876810903290X","","","0.71073","MoKα","","0.0641","0.0407","","","0.1001","0.1361","","","","","","1.061","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104627","26.675","0.005","5.1438","0.0014","9.037","0.0016","90","","90","","90","","1240","0.5","200","2","200","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5033","Drebushchak, Tatiana N.; Chesalov, Yury A.; Boldyreva, Elena V.","A conformational polymorphic transition in the high-temperature ε-form of chlorpropamide on cooling: a new ε'-form","Acta Crystallographica Section B","2009","65","6","770","781","10.1107/S010876810903290X","","","0.71073","MoKα","","0.0621","0.0393","","","0.0764","0.092","","","","","","1.105","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104628","26.673","0.006","5.2296","0.0019","9.088","0.002","90","","90","","90","","1267.7","0.6","295","2","295","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5033","Drebushchak, Tatiana N.; Chesalov, Yury A.; Boldyreva, Elena V.","A conformational polymorphic transition in the high-temperature ε-form of chlorpropamide on cooling: a new ε'-form","Acta Crystallographica Section B","2009","65","6","770","781","10.1107/S010876810903290X","","","0.71073","MoKα","","0.0906","0.0512","","","0.093","0.1163","","","","","","1.13","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104629","","","","","","","","","","","","","","","","","","","","","","","","","","0","","","","","","","?","","","","","HW5005","King, Graham; Garcia-Martin, Susana; Woodward, Patrick M.","Octahedral tilt twinning and compositional modulation in NaLaMgWO~6~","Acta Crystallographica Section B","2009","65","6","676","683","10.1107/S0108768109032728","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104630","27.82406","0.00016","5.35267","0.00004","5.16992","0.00003","90","","92.0469","0.0004","90","","769.48","0.009","298","","298","","","","","","","","via synthetic","4","P 1 21 1","P 2yb","4","","(S)-4-decyloxycarbonyl-2-azetidinone","","- C14 H25 N O3 -","- C14 H25 N O3 -","- C28 H50 N2 O6 -","2","1","KD5033","Seijas, Luis E.; Mora, Asiloé J.; Delgado, Gerzon E.; López-Carrasquero, Francisco; Báez, María E.; Brunelli, Michela; Fitch, Andrew N.","Molecular and crystalline structures of three (<i>S</i>)-4-alkoxycarbonyl-2-azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data","Acta Crystallographica Section B","2009","65","6","724","730","10.1107/S0108768109036386","powder diffraction","x-ray","0.850227","","","","","","","","","0.08634","","1.76","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104631","31.08412","0.00033","5.35782","0.00004","5.21197","0.00005","90","","94.1094","0.0007","90","","865.786","0.014","298","","298","","","","","","","","via synthetic","4","P 1 21 1","P 2yb","4","","(S)-4-dodecyloxycarbonyl-2-azetidinone","","- C16 H29 N O3 -","- C16 H29 N O3 -","- C32 H58 N2 O6 -","2","1","KD5033","Seijas, Luis E.; Mora, Asiloé J.; Delgado, Gerzon E.; López-Carrasquero, Francisco; Báez, María E.; Brunelli, Michela; Fitch, Andrew N.","Molecular and crystalline structures of three (<i>S</i>)-4-alkoxycarbonyl-2-azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data","Acta Crystallographica Section B","2009","65","6","724","730","10.1107/S0108768109036386","powder diffraction","x-ray","0.850227","","","","","","","","","0.06302","","1.87","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104632","37.15863","0.00033","5.35911","0.00005","5.30974","0.00005","90","","92.1693","0.0006","90","","1056.61","0.017","298","","298","","","","","","","","via synthetic","4","P 1 21 1","P 2yb","4","","(S)-4-hexadecyloxycarbonyl-2-azetidinone","","- C20 H37 N O3 -","- C20 H37 N O3 -","- C40 H74 N2 O6 -","2","1","KD5033","Seijas, Luis E.; Mora, Asiloé J.; Delgado, Gerzon E.; López-Carrasquero, Francisco; Báez, María E.; Brunelli, Michela; Fitch, Andrew N.","Molecular and crystalline structures of three (<i>S</i>)-4-alkoxycarbonyl-2-azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data","Acta Crystallographica Section B","2009","65","6","724","730","10.1107/S0108768109036386","powder diffraction","x-ray","0.850227","","","","","","","","","0.06998","","2.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104633","11.1055","0.0001","11.6712","0.0001","18.0627","0.0001","90","","102.675","0.0003","90","","2284.13","0.03","100","2","100","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C33 H23 N O -","- C33 H23 N O -","- C132 H92 N4 O4 -","4","1","PI5002","Farrugia, Louis J.; Kočovský, Pavel; Senn, Hans Martin; Vyskočil, Štěpán","Weak intra- and intermolecular interactions in a binaphthol imine: an experimental charge-density study on (±)-8'-benzhydrylideneamino-1,1'-binaphthyl-2-ol","Acta Crystallographica Section B","2009","65","6","757","769","10.1107/S010876810903273X","","x-ray","0.71073","MoKα","","0.042","0.024","","","","0.015","","","","","","1.768","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104634","8.8195","0.0003","17.5085","0.0005","18.308","0.0005","90","","90.444","0.001","90","","2826.97","0.15","90","2","90","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C28 H10 Co4 O12 -","- C28 H10 Co4 O12 -","- C112 H40 Co16 O48 -","4","1","PI5003","Overgaard, Jacob; Platts, Jamie A.; Iversen, Bo B.","Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex","Acta Crystallographica Section B","2009","65","6","715","723","10.1107/S0108768109045091","","","0.71073","MoKα","","0.021","0.016","","","","0.021","","","","","","1.53","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104635","20.574","0.0005","25.593","0.0008","10.586","0.0007","90","","90","","90","","5574.1","0.4","100","2","","","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C129 H132 Ag2 Br2 N P6 -","- C129 H132 Ag2 Br2 N P6 -","- C258 H264 Ag4 Br4 N2 P12 -","2","0.5","PS5003","Omondi, Bernard; Venter, Gertruida J. S.; Roodt, Andreas; Meijboom, Reinout","Isomorphism in monomeric 1:3 complexes of silver(I) salts with tri-<i>p</i>-tolylphosphine","Acta Crystallographica Section B","2009","65","6","699","706","10.1107/S0108768109036404","","","0.71069","MoKα","","","0.0426","","","","0.0947","","","","","","1.059","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104636","20.134","0.005","25.899","0.0006","10.636","0.0002","90","","90","","90","","5546.1","1.4","100","2","","","","","","","","","","7","P n a 21","P 2c -2n","33","","","","- C128 H126 Ag2 N2 O P6 S2 -","- C128 H126 Ag2 N2 O P6 S2 -","- C256 H252 Ag4 N4 O2 P12 S4 -","2","0.5","PS5003","Omondi, Bernard; Venter, Gertruida J. S.; Roodt, Andreas; Meijboom, Reinout","Isomorphism in monomeric 1:3 complexes of silver(I) salts with tri-<i>p</i>-tolylphosphine","Acta Crystallographica Section B","2009","65","6","699","706","10.1107/S0108768109036404","","","0.71069","MoKα","","","0.0336","","","","0.0744","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104637","19.8625","0.0008","25.3785","0.0009","11.6858","0.0005","90","","90","","90","","5890.6","0.4","100","2","","","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C66 H69 Ag Cl O5 P3 -","- C66 H69 Ag Cl O5 P3 -","- C264 H276 Ag4 Cl4 O20 P12 -","4","1","PS5003","Omondi, Bernard; Venter, Gertruida J. S.; Roodt, Andreas; Meijboom, Reinout","Isomorphism in monomeric 1:3 complexes of silver(I) salts with tri-<i>p</i>-tolylphosphine","Acta Crystallographica Section B","2009","65","6","699","706","10.1107/S0108768109036404","","","0.71073","MoKα","","","0.0397","","","","0.1091","","","","","","1.039","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104638","7.488","0.001","13.934","0.001","14.275","0.001","90","","90","","90","","1489.4","0.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","bergenin","","","- C14 H18 O10 -","- C14 H18 O10 -","- C56 H72 O40 -","4","1","SN5088","Dittrich, Birger; Weber, Manuela; Kalinowski, Roman; Grabowsky, Simon; Hübschle, Christian B.; Luger, Peter","How to easily replace the independent atom model ‒ the example of bergenin, a potential anti-HIV agent of traditional Asian medicine","Acta Crystallographica Section B","2009","65","6","749","756","10.1107/S0108768109046060","","","1.54178","CuKα","","0.015","0.013","","","","0.026","","","","","","1.867","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104639","9.4715","0.0004","11.4963","0.0005","13.0802","0.0006","90","","90","","90","","1424.27","0.11","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.71073","MoKα","","0.0686","0.0638","","0.1525","0.1496","0.1525","","","","","","1.0783","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104640","9.431","0.003","11.438","0.007","13.018","0.003","90","","90","","90","","1404.3","1","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.0738","0.0415","","0.0606","0.0465","0.0465","","","","","","0.9772","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104641","9.1517","0.0006","11.1659","0.0016","12.5744","0.0007","90","","90","","90","","1284.9","0.2","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.0724","0.0464","","0.0714","0.0595","0.0595","","","","","","1.0281","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104642","9.0252","0.0005","11.0298","0.0014","12.335","0.0006","90","","90","","90","","1227.9","0.18","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.0649","0.0445","","0.0623","0.0554","0.0554","","","","","","0.9819","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104643","8.944","0.0005","10.9336","0.0014","12.1698","0.0006","90","","90","","90","","1190.09","0.18","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.0727","0.0464","","0.0657","0.0544","0.0544","","","","","","0.9971","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104644","8.8854","0.0005","10.8632","0.0014","12.0516","0.0006","90","","90","","90","","1163.27","0.17","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.0691","0.0446","","0.0633","0.053","0.053","","","","","","0.9897","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104645","8.8458","0.0005","10.8143","0.0014","11.9708","0.0006","90","","90","","90","","1145.14","0.17","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.0761","0.0428","","0.0595","0.0479","0.0479","","","","","","0.9885","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104646","8.8188","0.0006","10.7838","0.0017","11.9105","0.0008","90","","90","","90","","1132.7","0.2","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.078","0.0449","","0.0637","0.0513","0.0513","","","","","","0.9832","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104647","8.7881","0.0013","10.735","0.002","11.859","0.002","90","","90","","90","","1118.8","0.3","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.0944","0.0532","","0.0891","0.0607","0.0607","","","","","","1.0186","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104648","8.7873","0.001","10.71","0.002","11.8632","0.0012","90","","90","","90","","1116.5","0.3","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.0994","0.0606","","0.0936","0.0746","0.0746","","","","","","1.0228","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104649","8.778","0.002","10.656","0.004","11.884","0.003","90","","90","","90","","1111.6","0.6","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","Betaine monohydrate","","","- C5 H13 N O3 -","- C5 H13 N O3 -","- C40 H104 N8 O24 -","8","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4762","synchrotron","","0.1307","0.0997","","0.1512","0.1348","0.1348","","","","","","1.0183","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104650","6.9233","0.0002","19.0222","0.0005","5.303","0.0002","90","","90","","90","","698.39","0.04","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Cysteic acid monohydrate","","","- C3 H9 N O6 S -","- C3 H9 N O6 S -","- C12 H36 N4 O24 S4 -","4","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.71073","MoKα","","0.0324","0.032","","0.0439","0.0437","0.0439","","","","","","1.2012","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104651","6.8922","0.0002","19.0021","0.0019","5.2919","0.0002","90","","90","","90","","693.06","0.08","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Cysteic acid monohydrate","","","- C3 H9 N O6 S -","- C3 H9 N O6 S -","- C12 H36 N4 O24 S4 -","4","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4769","synchrotron","","0.0408","0.0305","","0.0358","0.0342","0.0342","","","","","","1.0431","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104652","6.7622","0.0002","18.7945","0.0019","5.2343","0.0002","90","","90","","90","","665.24","0.07","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Cysteic acid monohydrate","","","- C3 H9 N O6 S -","- C3 H9 N O6 S -","- C12 H36 N4 O24 S4 -","4","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4769","synchrotron","","0.0509","0.0288","","0.0326","0.029","0.029","","","","","","0.9038","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104653","6.6284","0.0003","18.508","0.003","5.1615","0.0003","90","","90","","90","","633.2","0.11","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Cysteic acid monohydrate","","","- C3 H9 N O6 S -","- C3 H9 N O6 S -","- C12 H36 N4 O24 S4 -","4","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4769","synchrotron","","0.0403","0.0333","","0.0356","0.03","0.03","","","","","","0.8308","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104654","6.549","0.0003","18.259","0.003","5.1169","0.0003","90","","90","","90","","611.87","0.11","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Cysteic acid monohydrate","","","- C3 H9 N O6 S -","- C3 H9 N O6 S -","- C12 H36 N4 O24 S4 -","4","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4769","synchrotron","","0.0504","0.0325","","0.0333","0.0278","0.0278","","","","","","1.0501","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104655","6.4955","0.0004","18","0.004","5.093","0.0004","90","","90","","90","","595.47","0.15","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Cysteic acid monohydrate","","","- C3 H9 N O6 S -","- C3 H9 N O6 S -","- C12 H36 N4 O24 S4 -","4","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","","synchrotron","","0.0614","0.0434","","0.0591","0.0444","0.0444","","","","","","0.9179","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104656","6.4885","0.0014","17.834","0.007","5.0983","0.0013","90","","90","","90","","590","0.3","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Cysteic acid monohydrate","","","- C3 H9 N O6 S -","- C3 H9 N O6 S -","- C12 H36 N4 O24 S4 -","4","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.4769","synchrotron","","0.1079","0.0778","","0.1457","0.0931","0.0931","","","","","","0.9157","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104657","6.5299","0.0005","7.6432","0.0006","11.6081","0.0009","90","","93.59","0.005","90","","578.22","0.08","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C18 H26 N2 O12 S2 -","2","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.71073","MoKα","","0.057","0.0528","","0.0555","0.0547","0.0555","","","","","","1.1771","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104658","6.4946","0.0004","7.6198","0.0003","11.5599","0.0017","90","","93.306","0.007","90","","571.12","0.09","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C18 H26 N2 O12 S2 -","2","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.478","synchrotron","","0.0432","0.0355","","0.0392","0.0354","0.0354","","","","","","0.8985","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104659","6.3782","0.0003","7.4754","0.0003","11.445","0.0013","90","","92.591","0.007","90","","545.14","0.07","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C18 H26 N2 O12 S2 -","2","1","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.478","synchrotron","","0.0361","0.0288","","0.03","0.0267","0.0267","","","","","","0.8801","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104660","10.2176","0.0008","8.2463","0.0005","12.6853","0.0017","90","","114.238","0.009","90","","974.61","0.18","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C36 H52 N4 O24 S4 -","4","2","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.478","synchrotron","","0.0948","0.0682","","0.0904","0.0667","0.0667","","","","","","0.9493","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104661","9.9602","0.0009","8.1894","0.0006","12.475","0.002","90","","113.06","0.011","90","","936.3","0.2","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C36 H52 N4 O24 S4 -","4","2","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.478","synchrotron","","0.0805","0.0529","","0.0785","0.0533","0.0533","","","","","","0.9869","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104662","9.7934","0.0008","8.1603","0.0005","12.3534","0.0017","90","","112.384","0.009","90","","912.86","0.17","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C36 H52 N4 O24 S4 -","4","2","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.478","synchrotron","","0.0737","0.0553","","0.0691","0.0593","0.0593","","","","","","1.0205","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104663","9.7046","0.0005","8.1477","0.0003","12.3071","0.0013","90","","112.034","0.006","90","","902.05","0.12","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C36 H52 N4 O24 S4 -","4","2","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.478","synchrotron","","0.0743","0.0584","","0.0824","0.0639","0.0639","","","","","","0.9996","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104664","9.6213","0.0011","8.129","0.0008","12.298","0.003","90","","112.049","0.013","90","","891.5","0.3","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C36 H52 N4 O24 S4 -","4","2","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.478","synchrotron","","0.0861","0.0672","","0.0919","0.0742","0.0742","","","","","","0.959","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104665","9.5437","0.0017","8.1824","0.0012","12.151","0.004","90","","111.3","0.02","90","","884.1","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","S-4-Sulfo-L-Phenylalanine monohydrate","","","- C9 H13 N O6 S -","- C9 H13 N O6 S -","- C36 H52 N4 O24 S4 -","4","2","WS5073","Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.","Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition","Acta Crystallographica Section B","2009","65","6","731","748","10.1107/S0108768109039469","","","0.478","synchrotron","","0.1495","0.1111","","0.1976","0.1263","0.1263","","","","","","0.7378","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104666","10.22887","0.00001","10.22887","0.00001","10.66337","0.00002","90","","90","","120","","966.23","0.002","","","298","","","","","","","","","3","P 3","P 3","143","","","","- Ge9 O33 Pb15 -","- Ge9 O33 Pb15 -","- Ge9 O33 Pb15 -","1","0.333333","BK5091","Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.","Polysomatic apatites","Acta Crystallographica Section B","2010","66","1","1","16","10.1107/S0108768109053981","powder diffraction","neutron","","neutron","","","","","","","","","","1.43","","","","","","","has coordinates","199608","2020-10-21","18:00:00",""
"2104667","10.13385","0.00003","10.13385","0.00003","10.52045","0.00006","90","","90","","120","","935.651","0.007","","","298","","","","","","","","","5","P 3","P 3","143","","","","- Bi1.5 Ge9 Na1.5 O33 Pb12 -","- Bi1.807 Ge9 Na1.519 O33 Pb11.674 -","- Bi1.807 Ge9 Na1.519 O33 Pb11.674 -","1","0.333333","BK5091","Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.","Polysomatic apatites","Acta Crystallographica Section B","2010","66","1","1","16","10.1107/S0108768109053981","powder diffraction","neutron","","neutron","","","","","","","","","","2.35","","","","","","","has coordinates","199608","2020-10-21","18:00:00",""
"2104668","10.08745","0.00003","10.08745","0.00003","10.40506","0.00007","90","","90","","120","","916.934","0.007","","","298","","","","","","","","","5","P 3","P 3","143","","","","- Bi3 Ge9 Na3 O33 Pb9 -","- Bi3.007 Ge9 Na3.03 O33 Pb8.933 -","- Bi3.007 Ge9 Na3.03 O33 Pb8.933 -","1","0.333333","BK5091","Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.","Polysomatic apatites","Acta Crystallographica Section B","2010","66","1","1","16","10.1107/S0108768109053981","powder diffraction","neutron","","neutron","","","","","","","","","","2.5","","","","","","","has coordinates","199608","2020-10-21","18:00:00",""
"2104669","10.0898","0.0001","10.0898","0.0001","13.2506","0.0001","90","","90","","120","","1168.24","0.019","","","298","","","","","","","","","5","P 63/m","-P 6c","176","","","","- Ca8 Cl3.8 O42.1 Pb12 Si12 -","- Ca8 Cl3.8 O42.1 Pb12 Si12 -","- Ca8 Cl3.8 O42.1 Pb12 Si12 -","1","0.0833333","BK5091","Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.","Polysomatic apatites","Acta Crystallographica Section B","2010","66","1","1","16","10.1107/S0108768109053981","powder diffraction","neutron","","neutron","","","","","","","","","","3.4","","","","","","","has coordinates","199608","2020-10-21","18:00:00",""
"2104670","5.9672","0.0007","14.4798","0.0017","7.1105","0.0009","90","","90","","90","","614.37","0.13","297","2","297","2","","","","","","","","4","C m c m","-C 2c 2","63","ammonium dioxotetrafluoromolybdate","ammonium dioxotetrafluoromolybdate","","- F4 Mo N2 O2 -","- F4 Mo0.994 N2 O2 -","- F16 Mo3.976 N8 O8 -","4","0.25","BP5027","Udovenko, Anatoly A.; Vasiliev, Alexander D.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of dioxofluoromolybdate, (NH~4~)~2~MoO~2~F~4~","Acta Crystallographica Section B","2010","66","1","34","39","10.1107/S0108768109052987","","","0.71073","MoKα","","0.0268","0.0254","","","0.0762","0.077","","","","","","1.295","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104671","7.1452","0.0004","5.8979","0.0003","14.2737","0.0007","90","","90","","90","","601.52","0.05","223","2","223","2","","","","","","","","4","P n m a","-P 2ac 2n","62","ammonium dioxotetrafluoromolybdate","ammonium dioxotetrafluoromolybdate","","- F4 Mo N2 O2 -","- F4 H8 Mo N2 O2 -","- F16 H32 Mo4 N8 O8 -","4","0.5","BP5027","Udovenko, Anatoly A.; Vasiliev, Alexander D.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of dioxofluoromolybdate, (NH~4~)~2~MoO~2~F~4~","Acta Crystallographica Section B","2010","66","1","34","39","10.1107/S0108768109052987","","","0.71073","MoKα","","0.0248","0.0233","","","0.062","0.0626","","","","","","1.222","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104672","12.207","0.0008","20.1548","0.0014","3.9753","0.0003","90","","90","","90","","978.04","0.12","296","2","293","","","","","","","","","3","Fddd(00\g)ss0","","","","","","- Mn0.729 O1.458 Rb -","- Mn O Rb -","- Mn16 O16 Rb16 -","16","","CK5041","Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin","Structures of incommensurate and commensurate composite crystals Rb~<i>x~</i>MnO~2~ (<i>x</i> = 1.3711, 1.3636)","Acta Crystallographica Section B","2010","66","1","27","33","10.1107/S0108768109053312","","","0.71073","MoKα","","0.1608","0.0412","","","0.0428","0.0504","","","","","","1.18","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104673","12.1639","0.0004","20.1013","0.0007","3.9865","0.0002","90","","90","","90","","974.74","0.07","296","2","293","","","","","","","","","3","Fddd(00\g)ss0","","","","","","- Mn0.733 O1.467 Rb -","- Mn O Rb -","- Mn16 O16 Rb16 -","16","","CK5041","Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin","Structures of incommensurate and commensurate composite crystals Rb~<i>x~</i>MnO~2~ (<i>x</i> = 1.3711, 1.3636)","Acta Crystallographica Section B","2010","66","1","27","33","10.1107/S0108768109053312","","","0.71073","MoKα","","0.2787","0.0412","","","0.0465","0.0587","","","","","","1.17","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104674","5.059105","0.000005","5.059105","","32.53711","0.00005","90","","90","","120","","721.202","0.0013","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","","","- Li0.94 Ni1.04 O7 Ti2.67 -","- Li0.942667 Ni1.04 O7 Ti2.67307 -","- Li5.656 Ni6.24 O42 Ti16.0384 -","6","0.5","DR5025","Gemmi, Mauro; Klein, Holger; Rageau, Amelie; Strobel, Pierre; Le Cras, Federic","Structure solution of the new titanate Li~4~Ti~8~Ni~3~O~21~ using precession electron diffraction","Acta Crystallographica Section B","2010","66","1","60","68","10.1107/S010876810904631X","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104675","8.36437","0.00006","8.36437","","8.36437","","90","","90","","90","","585.194","0.004","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Li Ni0.5 O4 Ti1.5 -","- Li Ni0.5 O4 Ti1.5 -","- Li8 Ni4 O32 Ti12 -","8","0.0416667","DR5025","Gemmi, Mauro; Klein, Holger; Rageau, Amelie; Strobel, Pierre; Le Cras, Federic","Structure solution of the new titanate Li~4~Ti~8~Ni~3~O~21~ using precession electron diffraction","Acta Crystallographica Section B","2010","66","1","60","68","10.1107/S010876810904631X","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104676","13.58943","0.00006","13.57355","0.00005","13.62296","0.00004","90","","90","","90","","2512.85","0.016","298","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","cesium copper leucite","","","- Cs2 Cu O12 Si5 -","- Cs2 Cu O12 Si5 -","- Cs16 Cu8 O96 Si40 -","8","1","HW5006","Bell, A. M. T.; Knight, K. S.; Henderson, C. M. B.; Fitch, A. N.","Revision of the structure of Cs~2~CuSi~5~O~12~ leucite as orthorhombic <i>Pbca</i>","Acta Crystallographica Section B","2010","66","1","51","59","10.1107/S0108768109054895","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104677","13.6322","0.0004","13.6322","","13.6322","","90","","90","","90","","2533.37","0.07","298","","298","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","cesium copper leucite","","","- Cs8 Cu4 O48 Si20 -","- Cs8 Cu4.00008 O48 Si19.9999 -","- Cs16 Cu8.00016 O96 Si39.9998 -","2","0.0208333","HW5006","Bell, A. M. T.; Knight, K. S.; Henderson, C. M. B.; Fitch, A. N.","Revision of the structure of Cs~2~CuSi~5~O~12~ leucite as orthorhombic <i>Pbca</i>","Acta Crystallographica Section B","2010","66","1","51","59","10.1107/S0108768109054895","powder diffraction","","1.7974","","","","","","","","","","","1.65","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104678","12.3794","0.0009","5.8723","0.0005","17.5615","0.0015","90","","94.873","0.004","90","","1272.03","0.18","258","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","WS5072","Derollez, Patrick; Dudognon, Emeline; Affouard, Frédéric; Danède, Florence; Correia, Natália T.; Descamps, Marc","<i>Ab initio</i> structure determination of phase II of racemic ibuprofen by X-ray powder diffraction","Acta Crystallographica Section B","2010","66","1","76","80","10.1107/S0108768109047363","powder diffraction","","1.54056","X-ray","","","","","","","","","","20.1","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104679","8.7406","0.0003","15.4925","0.0006","24.5352","0.001","90","","91.2","0.001","90","","3321.7","0.2","100","2","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C74 H48 Ag2 F12 N2 P4 S2 -","- C74 H48 Ag2 F12 N2 P4 S2 -","- C148 H96 Ag4 F24 N4 P8 S4 -","2","0.5","ZB5008","Omondi, Bernard; Meijboom, Reinout","Concomitant polymorphic behavior of di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-bis[bis(tri-<i>p</i>-fluorophenylphosphine-κ<i>P</i>)silver(I)]","Acta Crystallographica Section B","2010","66","1","69","75","10.1107/S0108768109048769","","","0.71069","MoKα","","","0.0367","","","","0.0963","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104680","18.5885","0.0015","14.0668","0.0012","38.275","0.003","90","","96.551","0.004","90","","9942.8","1.4","100","2","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C74 H48 Ag2 F12 N2 P4 S2 -","- C74 H48 Ag2 F12 N2 P4 S2 -","- C444 H288 Ag12 F72 N12 P24 S12 -","6","1.5","ZB5008","Omondi, Bernard; Meijboom, Reinout","Concomitant polymorphic behavior of di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-bis[bis(tri-<i>p</i>-fluorophenylphosphine-κ<i>P</i>)silver(I)]","Acta Crystallographica Section B","2010","66","1","69","75","10.1107/S0108768109048769","","","0.71073","MoKα","","","0.026","","","","0.0714","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104681","36.4368","0.001","11.5998","0.0004","45.8014","0.0011","90","","90","","90","","19358.4","1","150","1","150","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C24 H17.2 Fe Na2 O4.6 -","- C24 H17.2 Fe Na2 O4.6 -","- C960 H688 Fe40 Na80 O184 -","40","5","BK5092","Gallagher, John F.; Alley, Steven; Brosnan, Marianne; Lough, Alan J.","1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with <i>Z</i>' = 5, <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]·0.6H~2~O [1,1'-Fc = (η^5^-(C~5~H~4~)~2~Fe]","Acta Crystallographica Section B","2010","66","2","196","205","10.1107/S0108768110004040","","","0.71073","MolybdenumKα","","0.2296","0.0637","","","0.113","0.1576","","","","","","0.942","","","","has coordinates,has Fobs","283803","2023-05-16","08:05:53",""
"2104682","9.1028","0.0003","9.6826","0.0005","25.3805","0.0012","83.683","0.002","82.2","0.003","89.46","0.003","2202.82","0.17","150","1","150","1","","","","","","","","4","P -1","-P 1","2","1,1'-bis-[ethyl(para-benzoate)]ferrocene","1,1'-bis-[ethyl(para-benzoate)]ferrocene","","- C28 H26 Fe O4 -","- C28 H26 Fe O4 -","- C112 H104 Fe4 O16 -","4","2","BK5092","Gallagher, John F.; Alley, Steven; Brosnan, Marianne; Lough, Alan J.","1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with <i>Z</i>' = 5, <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]·0.6H~2~O [1,1'-Fc = (η^5^-(C~5~H~4~)~2~Fe]","Acta Crystallographica Section B","2010","66","2","196","205","10.1107/S0108768110004040","","","0.71073","MolybdenumKα","","0.0963","0.0536","","","0.1197","0.1416","","","","","","1.021","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104683","7.0192","","8.4063","","4.6264","","90","","108.611","","90","","258.708","","","","293","","","","","","","","","3","C2/m(\a0\g)-1s","","","","","","- Cr2 O7 P2 -","- Cr2.1692 O7.3366 P1.9996 -","- Cr4.3384 O14.6732 P3.9992 -","2","","BP5028","Li, Liang; Schönleber, Andreas; van Smaalen, Sander","Modulation functions of incommensurately modulated Cr~2~P~2~O~7~ studied by the maximum entropy method (MEM)","Acta Crystallographica Section B","2010","66","2","130","140","10.1107/S0108768110003393","","","0.71069","MoKα","","0.0484","0.0217","","","0.0396","0.0568","","","","","","1.58","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104684","7.0192","","8.4063","","4.6264","","90","","108.611","","90","","258.708","","","","293","","","","","","","","","3","C2/m(\a0\g)0s","","","","","","- Cr2 O7 P2 -","- Cr2.1672 O7.336 P2 -","- Cr4.3344 O14.672 P4 -","2","","BP5028","Li, Liang; Schönleber, Andreas; van Smaalen, Sander","Modulation functions of incommensurately modulated Cr~2~P~2~O~7~ studied by the maximum entropy method (MEM)","Acta Crystallographica Section B","2010","66","2","130","140","10.1107/S0108768110003393","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104686","12.5576","0.0004","12.5576","0.0004","11.274","0.0007","90","","90","","90","","1777.83","0.14","298","2","298","2","","","","","","","","3","I 41","I 4bw","80","","Bismuth Tungsten Oxide","","- Bi35.66 O66.51 W4.34 -","- Bi35.66 O66.512 W4.34 -","- Bi35.66 O66.512 W4.34 -","1","0.125","BP5029","Sharma, Neeraj; Macquart, Rene B.; Avdeev, Maxim; Christensen, Mogens; McIntyre, Garry J.; Chen, Yu-Sheng; Ling, Chris D.","Re-investigation of the structure and crystal chemistry of the Bi~2~O~3~‒W~2~O~6~ `type (Ib)' solid solution using single-crystal neutron and synchrotron X-ray diffraction","Acta Crystallographica Section B","2010","66","2","165","172","10.1107/S0108768110001874","","neutron","","neutron","","0.276","0.18","","","0.2228","0.2276","","","","","","6.37","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104688","5.8","0.002","5.813","0.002","8.207","0.005","90","","89.966","0.005","90","","276.7","0.2","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Ca O6 Sr2 W -","- Ca O6 Sr2 W -","- Ca2 O12 Sr4 W2 -","2","0.5","CK5040","Madariaga, G.; Faik, A.; Breczewski, T.; Igartua, J. M.","Crystal growth and twinned crystal structure of Sr~2~CaWO~6~","Acta Crystallographica Section B","2010","66","2","109","116","10.1107/S0108768110002041","","","0.71069","MoKα","","0.0681","0.042","","","0.124","0.1339","","","","","","1.04","","","","has coordinates,has Fobs","223448","2020-10-21","18:00:00",""
"2104689","15.3658","0.0002","5.72177","0.00005","10.9987","0.0001","90","","135.237","0.0007","90","","680.936","0.015","293","","293","","101","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- B2 Ga4 O9 -","- B2 Ga4 O9 -","- B8 Ga16 O36 -","4","0.5","KD5038","Cong, Rihong; Yang, Tao; Li, Kuo; Li, Hongmei; You, Liping; Liao, Fuhui; Wang, Yingxia; Lin, Jianhua","Mullite-type Ga~4~B~2~O~9~: structure and order‒disorder phenomenon","Acta Crystallographica Section B","2010","66","2","141","150","10.1107/S0108768110000650","powder diffraction","","1.5406","CuKα","","","","","","","","","","2.0567","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104690","13.131","0.003","8.198","0.003","6.329","0.001","90","","90","","90","","681.3","0.3","100","2","100","2","","","","","","","","3","P n m a","-P 2ac 2n","62","Tetramethylsilane","","","- C4 H12 Si -","- C4 H12 Si -","- C16 H48 Si4 -","4","0.5","OG5040","Wolf, Alexandra K.; Glinnemann, Jürgen; Fink, Lothar; Alig, Edith; Bolte, Michael; Schmidt, Martin U.","Predicted crystal structures of tetramethylsilane and tetramethylgermane and an experimental low-temperature structure of tetramethylsilane","Acta Crystallographica Section B","2010","66","2","229","236","10.1107/S0108768110003423","","","0.71073","MoKα","","0.1393","0.1229","","","0.3357","0.3547","","","","","","1.214","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104691","9.614","0.006","5.227","0.003","21.385","0.013","90","","100.326","0.007","90","","1057.2","1.1","110","2","110","2","101","1","","","","","","4","P 1 21 1","P 2yb","4","L-Abu","(S)-2-aminobutyric acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C32 H72 N8 O16 -","8","4","PS5004","Görbitz, Carl Henrik","<small>L</small>-2-Aminobutyric acid: two fully ordered polymorphs with <i>Z</i>' = 4","Acta Crystallographica Section B","2010","66","2","253","259","10.1107/S0108768110005732","","","0.71073","MoKα","","0.0619","0.0578","","","0.1619","0.1647","","","","","","1.12","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104692","9.646","0.002","5.2145","0.0012","42.885","0.01","90","","100.295","0.003","90","","2122.3","0.8","110","2","110","2","","","","","","","","4","I 1 2 1","I 2y","5","L-Abu","(S)-2-aminobutyric acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C64 H144 N16 O32 -","16","4","PS5004","Görbitz, Carl Henrik","<small>L</small>-2-Aminobutyric acid: two fully ordered polymorphs with <i>Z</i>' = 4","Acta Crystallographica Section B","2010","66","2","253","259","10.1107/S0108768110005732","","","0.71073","MoKα","","0.05","0.044","","","0.1165","0.1195","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104693","3.2465","0.0009","19.64","0.005","3.0979","0.0008","90","","90","","90","","197.53","0.09","298","","298","","","","","","","","","3","Cmmm(00\g)0s0","","","","","","- Ga0.25 O1.25 Zn0.75 -","- Ga0.5 O2 Zn1.4999 -","- Ga4 O16 Zn11.9992 -","8","","SN5090","Michiue, Yuichi; Kimizuka, Noboru","Superspace description of the homologous series Ga~2~O~3~(ZnO)~<i>m~</i>","Acta Crystallographica Section B","2010","66","2","117","129","10.1107/S0108768109053713","","","0.71069","MoKα","","0.1801","0.0439","","","0.0683","0.0988","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104694","3.2494","0.0014","19.722","0.006","3.0513","0.0011","90","","90","","90","","195.54","0.12","298","","298","","","","","","","","","3","Cmcm(00\g)000","","","","","","- Ga0.1818 O1.0909 Zn0.8181 -","- Ga0.2828 O2 Zn1.2271 -","- Ga2.2624 O16 Zn9.8168 -","8","","SN5090","Michiue, Yuichi; Kimizuka, Noboru","Superspace description of the homologous series Ga~2~O~3~(ZnO)~<i>m~</i>","Acta Crystallographica Section B","2010","66","2","117","129","10.1107/S0108768109053713","","","0.71069","MoKα","","0.0827","0.034","","","0.0598","0.0677","","","","","","1.35","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104695","22.7681","0.0002","6.9352","0.0001","13.5789","0.0001","90","","92.578","0.001","90","","2141.96","0.04","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Sodium Strontium Silicate Hydrate","BisSodium BisStrontium Octasilicate TetraHydrate","","- H8 Na2 O23 Si8 Sr2 -","- Na2.01 O23 Si8 Sr2 -","- Na8.04 O92 Si32 Sr8 -","4","0.5","WH5008","Cadoni, Marcella; Ferraris, Giovanni","Two new silicate structures based on a rhodesite-type heteropolyhedral microporous framework","Acta Crystallographica Section B","2010","66","2","151","157","10.1107/S0108768109050009","","","0.71073","MoKα","","0.0278","0.021","","","0.0752","0.0797","","","","","","0.642","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104696","22.4102","0.0003","7.0292","0.0001","13.314","0.0002","90","","92.538","0.001","90","","2095.24","0.05","293","2","293","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","Sodium Strontium Silicate hydrate","TetraSodium BisStrontium OctaSilicate TetraHydrate","","- H8 Na4 O23 Si8 Sr -","- Na4 O23 Si8 Sr -","- Na16 O92 Si32 Sr4 -","4","1","WH5008","Cadoni, Marcella; Ferraris, Giovanni","Two new silicate structures based on a rhodesite-type heteropolyhedral microporous framework","Acta Crystallographica Section B","2010","66","2","151","157","10.1107/S0108768109050009","","","0.71073","MoKα","","0.0573","0.0328","","","0.0637","0.065","","","","","","1.617","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104697","7.4128","0.0001","30.9652","0.0006","7.1756","0.0001","90","","90","","90","","1647.08","0.05","293","2","293","2","","","","","","","","6","C m m 2","C 2 -2","35","Sodium Potassium Cerium Silicate Hydrate","Trisodium Cerium Phyllo-hexasilicate Dihydrate","","- Ce H4.5 K0.26 Na2.74 O17.25 Si6 -","- Ce K0.252 Na2.748 O17.25 Si6 -","- Ce4 K1.008 Na10.992 O69 Si24 -","4","0.5","WH5009","Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni","New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets","Acta Crystallographica Section B","2010","66","2","158","164","10.1107/S0108768109055359","","","0.71073","MoKα","","0.0365","0.0326","","","0.0901","0.0934","","","","","","0.644","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104698","7.4217","0.0002","31.0393","0.0007","7.1962","0.0001","90","","90","","90","","1657.75","0.06","293","2","293","2","","","","","","","","6","C m m 2","C 2 -2","35","Sodium Potassium Lanthanum Silicate Hydrate","Trisodium Lanthanum Phyllo-hexasilicate Dihydrate","","- H4.5 K0.28 La Na2.72 O17.25 Si6 -","- K0.27 La Na2.73 O17.25 Si6 -","- K1.08 La4 Na10.92 O69 Si24 -","4","0.5","WH5009","Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni","New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets","Acta Crystallographica Section B","2010","66","2","158","164","10.1107/S0108768109055359","","","0.71073","MoKα","","0.0778","0.074","","","0.1706","0.1723","","","","","","1.378","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104699","7.4153","0.0003","31.0018","0.0014","7.1532","0.0003","90","","90","","90","","1644.43","0.12","293","2","293","2","","","","","","","","5","C m m 2","C 2 -2","35","Sodium Lanthanum Silicate Hydrate","Trisodium Lanthanum Phyllo-hexasilicate Dihydrate","","- H4.5 La Na3 O17.25 Si6 -","- La Na3 O17.25 Si6 -","- La4 Na12 O69 Si24 -","4","0.5","WH5009","Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni","New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets","Acta Crystallographica Section B","2010","66","2","158","164","10.1107/S0108768109055359","","","0.71073","MoKα","","0.0548","0.0528","","","0.1491","0.15","","","","","","1.285","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104700","7.3907","0.0001","30.8726","0.0006","7.1271","0.0001","90","","90","","90","","1626.19","0.04","293","2","293","2","","","","","","","","6","C m m 2","C 2 -2","35","Sodium Europium Lanthanum Silicate Hydrate","Trisodium Europium Lanthanum Phyllo-hexasilicate Dihydrate","","- Eu0.32 H5.28 La0.68 Na2.74 O17.51 Si6 -","- Eu0.32 La0.68 Na2.7 O17.55 Si6 -","- Eu1.28 La2.72 Na10.8 O70.2 Si24 -","4","0.5","WH5009","Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni","New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets","Acta Crystallographica Section B","2010","66","2","158","164","10.1107/S0108768109055359","","","0.71073","MoKα","","0.0587","0.0513","","","0.1324","0.1358","","","","","","1.044","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104701","7.1699","0.0002","13.2151","0.0003","17.3664","0.0005","107.673","0.0015","96.0833","0.0014","103.76","0.0012","1494.34","0.07","300","2","300","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0791","0.0678","","","0.184","0.1986","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104702","7.1247","0.0002","13.1767","0.0004","17.2946","0.0006","107.732","0.0017","96.0184","0.0016","103.566","0.0013","1475.84","0.08","250","2","250","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0723","0.0577","","","0.1604","0.1737","","","","","","1.027","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104703","7.0855","0.0003","13.1506","0.0005","17.251","0.0008","107.936","0.003","95.762","0.002","103.432","0.0015","1461.58","0.11","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0822","0.0568","","","0.1513","0.1701","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104704","6.897","0.0002","13.1061","0.0003","17.5747","0.0005","107.295","0.0016","94.5678","0.0012","105.338","0.0011","1440.99","0.07","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0543","0.0394","","","0.0986","0.1065","","","","","","1.024","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104705","6.8625","0.0002","13.068","0.0003","17.5693","0.0005","107.271","0.0017","94.0866","0.0013","105.75","0.0012","1428.17","0.07","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0523","0.0393","","","0.1009","0.1084","","","","","","1.036","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104706","6.8472","0.0002","13.0645","0.0005","17.5942","0.0006","107.211","0.002","93.712","0.002","105.976","0.002","1426.92","0.09","30","2","30","2","","","","","","","","6","P -1","-P 1","2","","Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone solvate","","- C20 H26 Cl2 Cu N6 O14 -","- C20 H26 Cl2 Cu N6 O14 -","- C40 H52 Cl4 Cu2 N12 O28 -","2","1","ZB5011","Kilner, Colin A.; Halcrow, Malcolm A.","Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition","Acta Crystallographica Section B","2010","66","2","206","212","10.1107/S0108768110003678","","","0.71073","MoKα","","0.0333","0.0276","","","0.0691","0.0731","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104707","9.8642","0.0001","11.7922","0.0001","12.8064","0.0002","99.1087","0.0005","112.27","0.0005","92.3805","0.0005","1352.72","0.03","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H40 Al N3 O24 -","- C10 H40 Al N3 O24 -","- C20 H80 Al2 N6 O48 -","2","1","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.09","0.0446","","","0.1002","0.1172","","","","","","0.989","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104708","18.6039","0.0003","9.3611","0.0001","31.5795","0.0005","90","","99.3468","0.0007","90","","5426.65","0.14","90","0.2","90","0.2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H40 Al N3 O24 -","- C10 H40 Al N3 O24 -","- C80 H320 Al8 N24 O192 -","8","1","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.08","0.0422","","","0.0995","0.1136","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104709","18.0939","0.0002","9.4487","0.0001","19.0682","0.0003","90","","116.086","0.0006","90","","2927.9","0.07","90","0.2","90","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H77.44 Cr2 N6 O45.32 -","- C30 H77.472 Cr2 N6 O45.316 -","- C60 H154.944 Cr4 N12 O90.632 -","2","0.5","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.0843","0.0727","","","0.203","0.2146","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104710","7.4649","0.0001","9.5487","0.0001","13.3944","0.0002","73.8388","0.0007","88.0601","0.0007","73.6959","0.0007","879.13","0.02","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H24 N2 O13 Pd -","- C10 H24 N2 O13 Pd -","- C20 H48 N4 O26 Pd2 -","2","1","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.0263","0.0207","","","0.0489","0.0516","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104711","7.0048","0.0001","9.8871","0.0002","13.844","0.0003","79.8454","0.0009","87.7567","0.0009","70.4587","0.0011","889.21","0.03","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H50 N4 O26 Pd -","- C20 H50 N4 O26 Pd -","- C20 H50 N4 O26 Pd -","1","0.5","ZB5012","Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt","More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^","Acta Crystallographica Section B","2010","66","2","213","221","10.1107/S0108768110007202","","","0.71073","MoKα","","0.025","0.0244","","","0.0621","0.0626","","","","","","1.087","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104712","7.4","0.007","16.996","0.013","7.865","0.007","90","","112.717","0.012","90","","912.4","1.4","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O6 -","- C6 H6 Cl N O6 -","- C24 H24 Cl4 N4 O24 -","4","1","HW5007","Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen","Reversible phase transition of pyridinium-3-carboxylic acid perchlorate","Acta Crystallographica Section B","2010","66","3","387","395","10.1107/S0108768110001576","","","0.71073","MoKα","","0.0861","0.0767","","","0.206","0.2155","","","","","","1.062","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104713","7.404","0.006","16.793","0.011","7.751","0.006","90","","112.817","0.01","90","","888.3","1.2","148","2","148","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O6 -","- C6 H6 Cl N O6 -","- C24 H24 Cl4 N4 O24 -","4","1","HW5007","Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen","Reversible phase transition of pyridinium-3-carboxylic acid perchlorate","Acta Crystallographica Section B","2010","66","3","387","395","10.1107/S0108768110001576","","","0.71073","MoKα","","0.0635","0.0585","","","0.1425","0.1468","","","","","","1.093","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104714","7.4564","0.001","16.5261","0.0018","7.1282","0.0008","90","","79.754","0.004","90","","864.37","0.18","103","5","103","5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 Cl N O6 -","- C6 H6 Cl N O6 -","- C24 H24 Cl4 N4 O24 -","4","1","HW5007","Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen","Reversible phase transition of pyridinium-3-carboxylic acid perchlorate","Acta Crystallographica Section B","2010","66","3","387","395","10.1107/S0108768110001576","","","0.71073","MoKα","","0.0394","0.036","","","0.0955","0.098","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104715","4.08125","0.0001","4.08125","","4.08125","","90","","90","","90","","67.9798","0.0017","298","","298","","0","","","","","","","4","P m -3 m","-P 4 2 3","221","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104716","4.08028","0.00006","4.08028","","4.08028","","90","","90","","90","","67.9313","0.001","298","","298","","130000","","","","","","","4","P m -3 m","-P 4 2 3","221","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104717","4.07639","0.00011","4.07639","","4.07639","","90","","90","","90","","67.7372","0.0018","298","","298","","400000","","","","","","","4","P m -3 m","-P 4 2 3","221","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104718","5.7515","0.0008","5.7515","","14.095","0.004","90","","90","","120","","403.79","0.13","298","","298","","1090000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104719","5.7444","0.0009","5.7444","","14.078","0.004","90","","90","","120","","402.31","0.13","298","","298","","1510000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104720","5.7374","0.0009","5.7374","","14.056","0.004","90","","90","","120","","400.7","0.13","298","","298","","1840000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104721","5.7275","0.0005","5.7275","","14.024","0.003","90","","90","","120","","398.41","0.09","298","","298","","2630000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104722","5.7147","0.0005","5.7147","","13.996","0.002","90","","90","","120","","395.84","0.07","298","","298","","3580000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104723","5.7002","0.0005","5.7002","","13.935","0.002","90","","90","","120","","392.12","0.07","298","","298","","5100000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104724","5.7001","0.0006","5.7001","","13.901","0.002","90","","90","","120","","391.15","0.07","298","","298","","5480000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104725","5.6828","0.0003","5.68276","","13.8439","0.0012","90","","90","","120","","387.18","0.04","298","","298","","7350000","","","","","","","4","R -3 c :H","-R 3 2""c","167","PST","Lead Scandium Tantalate","","- O3 Pb Sc0.5 Ta0.5 -","- O3 Pb Sc0.5 Ta0.5 -","- O18 Pb6 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104726","4.08373","0.00009","4.08373","","4.08373","","90","","90","","90","","68.1038","0.0015","298","","298","","0","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104727","4.08121","0.0001","4.08121","","4.08121","","90","","90","","90","","67.9778","0.0017","298","","298","","170000","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104728","4.07621","0.00011","4.07621","","4.07621","","90","","90","","90","","67.7282","0.0018","298","","298","","590000","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104729","4.07168","0.00005","4.07168","","4.07168","","90","","90","","90","","67.5027","0.0008","298","","298","","980000","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104730","4.05291","0.00009","4.05291","","4.05291","","90","","90","","90","","66.5734","0.0015","298","","298","","2750000","","","","","","","5","P m -3 m","-P 4 2 3","221","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","1","0.0208333","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104731","5.7209","0.0004","5.7209","","14.016","0.002","90","","90","","120","","397.27","0.06","298","","298","","3520000","","","","","","","5","R -3 c :H","-R 3 2""c","167","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba1.38 O18 Pb4.62 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104732","5.6797","0.0005","5.6797","","13.919","0.003","90","","90","","120","","388.86","0.09","298","","298","","6870000","","","","","","","5","R -3 c :H","-R 3 2""c","167","PST-Ba","Ba-doped Lead Scandium Tantalate","","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5 -","- Ba1.38 O18 Pb4.62 Sc3 Ta3 -","6","0.166667","HW5008","Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich","Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure","Acta Crystallographica Section B","2010","66","3","280","291","10.1107/S0108768110014631","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104733","24.814","0.013","18.458","0.005","10.2575","0.0018","90","","90","","90","","4698","3","293","2","293","2","","","","","","","","8","P 21 21 2","P 2 2ab","18","","","","- C24 H86 F7 Ga14 N8 O72 P16 Zn2 -","- C24 H72 F7 Ga16 N8 O72 P16 -","- C48 H144 F14 Ga32 N16 O144 P32 -","2","0.5","HW5009","Helliwell, M.; Helliwell, J. R.; Kaucic, V.; Zabukovec Logar, N.; Teat, S. J.; Warren, J. E.; Dodson, E. J.","Determination of zinc incorporation in the Zn-substituted gallophosphate ZnULM-5 by multiple wavelength anomalous dispersion techniques","Acta Crystallographica Section B","2010","66","3","345","357","10.1107/S0108768110011237","","","0.6787","synchrotron","","0.0368","0.0366","","","0.094","0.0941","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104734","6.89339","0.0002","28.67216","0.00034","6.88524","0.00008","90","","119.967","0.0027","90","","1178.93","0.05","299","","299","","","","","","","","Renison Bell tin mine, Tasmania, Australia","2","P 1 21/c 1","-P 2ybc","14","Pyrrhotite 5C","nona iron deca sulphide","Pyrrhotite 5C","- Fe9 S10 -","- Fe9 S10 -","- Fe36 S40 -","4","1","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","x-ray","0.825218","Synchrotron","","","","","","","","","0.01974","2.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104735","6.89268","0.00016","28.67214","0.00034","6.8852","0.00008","90","","119.956","0.0021","90","","1178.93","0.04","299","","299","","","","","","","","Renison Bell tin mine, Tasmania, Australia","2","P 1 21/c 1","-P 2ybc","14","Pyrrhotite 5C","nona iron deca sulphide","Pyrrhotite 5C","- Fe9 S10 -","- Fe9 S10 -","- Fe36 S40 -","4","1","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","x-ray","0.825218","Synchrotron","","","","","","","","","0.01982","2.891","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104736","4.15706","0.00001","4.15706","0.00001","4.15706","0.00001","90","","90","","90","","71.8388","0.0003","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","Lanthanum Hexaboride","","","- B6 La -","- B6 La -","- B6 La -","1","0.0208333","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02147","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104737","5.43096","0.00006","5.43096","0.00006","5.43096","0.00006","90","","90","","90","","160.188","0.003","","","","","","","","","","","","1","F d -3 m","F 4d 2 3 -1d","227","Silicon","Silicon","Silicon","- Si -","- Si -","- Si8 -","8","","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.06253","","","","","","","","has coordinates","201401","2020-10-21","18:00:00",""
"2104738","6.89967","0.00021","28.66865","0.00055","6.88177","0.00027","90","","120.007","0.0042","90","","1178.79","0.08","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Pyrrhotite 5C","","Pyrrhotite 5C","- Fe9 S10 -","- Fe9 S10 -","- Fe36 S40 -","4","1","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01171","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104739","11.91383","0.00028","6.87079","0.00015","12.91089","0.00034","90","","118.034","0.0018","90","","932.85","0.04","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","Pyrrhotite 4C","","Pyrrhotite 4C","- Fe7 S8 -","- Fe7 S8 -","- Fe28 S32 -","4","0.5","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.0149","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104740","11.938","0.001","6.85191","0.00045","12.94671","0.00098","90","","117.832","0.0053","90","","936.51","0.13","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","Pyrrhotite 4C","","Pyrrhotite 4C","- Fe7 S8 -","- Fe7 S8 -","- Fe28 S32 -","4","0.5","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01191","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104741","5.74339","0.00061","5.66981","0.00053","5.78711","0.00064","90","","112.191","0.012","90","","174.49","0.03","","","","","","","","","","","","3","P -1","-P 1","2","","","Arsenopyrite","- As Fe S -","- As Fe S -","- As4 Fe4 S4 -","4","2","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02067","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104742","5.2888","0.0004","5.2888","0.0004","10.4221","0.0012","90","","90","","90","","291.52","0.05","","","","","","","","","","","","3","I -4 2 d","I -4 2bw","122","","","Chalcopyrite","- Cu Fe S2 -","- Cu Fe S2 -","- Cu4 Fe4 S8 -","4","0.25","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01587","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104743","4.7357","0.00016","4.7357","0.00016","3.18732","0.00022","90","","90","","90","","71.482","0.006","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","Cassiterite","- O2 Sn -","- O2 Sn -","- O4 Sn2 -","2","0.125","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02054","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104744","9.37245","0.00049","9.37245","0.00049","6.88302","0.00063","90","","90","","120","","523.62","0.06","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Fluorapatite","- Ca5 F O12 P3 -","- Ca5 F O12 P3 -","- Ca10 F2 O24 P6 -","2","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01652","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104745","15.9607","0.003","15.9607","0.003","7.19","0.0022","90","","90","","120","","1586.2","0.6","","","","","","","","","","","","9","R 3 m :H","R 3 -2""","160","","","Foitite","- Al6.89 B3 Fe1.6 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6 -","- Al6.8901 B3 Fe1.5999 Li0.2199 Mg0.0501 Mn0.24 Na0.25 O31 Si6 -","- Al20.6703 B9 Fe4.7997 Li0.6597 Mg0.1503 Mn0.72 Na0.75 O93 Si18 -","3","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01414","","","","","","","","has coordinates","208816","2020-10-21","18:00:00",""
"2104746","4.68658","0.00024","4.68658","0.00024","15.3832","0.0012","90","","90","","120","","292.61","0.03","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Siderite","- C Fe O3 -","- C Fe O3 -","- C6 Fe6 O18 -","6","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01728","","","","","","","","has coordinates","209175","2020-10-21","18:00:00",""
"2104747","4.15706","0.00001","4.15706","0.00001","4.15706","0.00001","90","","90","","90","","71.8388","0.0003","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","Lanthanum Hexaboride","","","- B6 La -","- B6 La -","- B6 La -","1","0.0208333","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02146","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104749","6.88904","0.00035","28.66859","0.00055","6.88286","0.00032","90","","119.869","0.003","90","","1178.79","0.09","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Pyrrhotite 5C","","Pyrrhotite 5C","- Fe9 S10 -","- Fe9 S10 -","- Fe36 S40 -","4","1","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01183","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104750","11.91356","0.00028","6.87062","0.00015","12.91102","0.00034","90","","118.034","0.0018","90","","932.82","0.04","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","Pyrrhotite 4C","","Pyrrhotite 4C","- Fe7 S8 -","- Fe7 S8 -","- Fe28 S32 -","4","0.5","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01498","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104751","11.9381","0.0011","6.85202","0.00045","12.9461","0.001","90","","117.831","0.0054","90","","936.5","0.14","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","Pyrrhotite 4C","","Pyrrhotite 4C","- Fe7 S8 -","- Fe7 S8 -","- Fe28 S32 -","4","0.5","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01202","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104752","5.74336","0.00061","5.66981","0.00053","5.78711","0.00063","90","","112.19","0.011","90","","174.49","0.03","","","","","","","","","","","","3","P -1","-P 1","2","","","Arsenopyrite","- As Fe S -","- As Fe S -","- As4 Fe4 S4 -","4","2","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02071","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104754","4.73576","0.00016","4.73576","0.00016","3.18726","0.00022","90","","90","","90","","71.482","0.006","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","Cassiterite","- O2 Sn -","- O2 Sn -","- O4 Sn2 -","2","0.125","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.02045","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104755","9.37243","0.00049","9.37243","0.00049","6.88313","0.00063","90","","90","","120","","523.63","0.06","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Fluorapatite","- Ca5 F O12 P3 -","- Ca5 F O12 P3 -","- Ca10 F2 O24 P6 -","2","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01657","","","","","","","","has coordinates","191079","2020-10-21","18:00:00",""
"2104756","15.9608","0.003","15.9608","0.003","7.19","0.0022","90","","90","","120","","1586.2","0.6","","","","","","","","","","","","9","R 3 m :H","R 3 -2""","160","","","Foitite","- Al6.89 B3 Fe1.6 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6 -","- Al6.8901 B3 Fe1.5999 Li0.2199 Mg0.0501 Mn0.24 Na0.25 O31 Si6 -","- Al20.6703 B9 Fe4.7997 Li0.6597 Mg0.1503 Mn0.72 Na0.75 O93 Si18 -","3","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01414","","","","","","","","has coordinates","208816","2020-10-21","18:00:00",""
"2104757","4.68653","0.00024","4.68653","0.00024","15.3832","0.0012","90","","90","","120","","292.6","0.03","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Siderite","- C Fe O3 -","- C Fe O3 -","- C6 Fe6 O18 -","6","0.166667","KD5037","Elliot, Alexander Dean","Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)","Acta Crystallographica Section B","2010","66","3","271","279","10.1107/S0108768110011845","powder diffraction","","","","","","","","","","","","0.01725","","","","","","","","has coordinates","209175","2020-10-21","18:00:00",""
"2104758","10.241","0.0003","11.216","0.0002","10.1672","0.0002","90","","104.594","0.003","90","","1130.16","0.05","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2NA SA double salt","","","- H16 N6 O10 S -","- H16 N6 O10 S -","- H64 N24 O40 S4 -","4","1","KD5044","Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.","Structures of relevant ammonium salts in fertilizers","Acta Crystallographica Section B","2010","66","3","358","365","10.1107/S0108768110015430","","","0.71073","MoKα","","0.0578","0.039","","","0.0699","0.0661","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104759","10.3178","0.0002","11.4014","0.0002","10.2567","0.0002","90","","105.956","0.001","90","","1160.09","0.04","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2NA SA double salt","","","- H16 N6 O10 S -","- H16 N6 O10 S -","- H64 N24 O40 S4 -","4","1","KD5044","Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.","Structures of relevant ammonium salts in fertilizers","Acta Crystallographica Section B","2010","66","3","358","365","10.1107/S0108768110015430","","","0.71073","MoKα","","0.0559","0.0436","","","0.1391","0.1373","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104760","9.8642","0.0001","5.9636","0.0001","12.3046","0.0002","90","","93.115","0.001","90","","722.763","0.018","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","3NA SA double salt","","","- H20 N8 O13 S -","- H20 N8 O13 S -","- H40 N16 O26 S2 -","2","1","KD5044","Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.","Structures of relevant ammonium salts in fertilizers","Acta Crystallographica Section B","2010","66","3","358","365","10.1107/S0108768110015430","","","0.71073","MoKα","","0.0201","0.0195","","","0.0504","0.0504","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104761","9.9566","0.0003","5.9332","0.0002","12.4161","0.0003","90","","92.817","0.002","90","","732.59","0.04","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","3NA SA double salt","","","- H20 N8 O13 S -","- H20 N8 O13 S -","- H40 N16 O26 S2 -","2","1","KD5044","Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.","Structures of relevant ammonium salts in fertilizers","Acta Crystallographica Section B","2010","66","3","358","365","10.1107/S0108768110015430","","","0.71073","MoKα","","0.0647","0.0449","","","0.097","0.0776","","","","","","1.016","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104762","4.1327","0.0002","4.1327","0.0002","4.1327","0.0002","90","","90","","90","","70.583","0.006","100","1","100","1","","","","","","","","2","P m -3 m","-P 4 2 3","221","samarium hexaboride","samarium hexaboride","","- B6 Sm -","- B6 Sm -","- B6 Sm -","1","0.0208333","OG5039","Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi","X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K","Acta Crystallographica Section B","2010","66","3","292","306","10.1107/S0108768110009250","","","0.71073","MoKα","","0.00956","0.00887","","","0.00891","0.01003","","","","","","0.8573","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104763","4.1325","0.0002","4.1325","0.0002","4.1325","0.0002","90","","90","","90","","70.573","0.006","165","1","165","1","","","","","","","","2","P m -3 m","-P 4 2 3","221","samarium hexaboride","samarium hexaboride","","- B6 Sm -","- B6 Sm -","- B6 Sm -","1","0.0208333","OG5039","Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi","X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K","Acta Crystallographica Section B","2010","66","3","292","306","10.1107/S0108768110009250","","","0.71073","MoKα","","0.0096","0.00793","","","0.00837","0.0115","","","","","","1.1108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104764","4.1338","0.0002","4.1338","0.0002","4.1338","0.0002","90","","90","","90","","70.64","0.006","230","1","230","1","","","","","","","","2","P m -3 m","-P 4 2 3","221","samarium hexaboride","samarium hexaboride","","- B6 Sm -","- B6 Sm -","- B6 Sm -","1","0.0208333","OG5039","Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi","X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K","Acta Crystallographica Section B","2010","66","3","292","306","10.1107/S0108768110009250","","","0.71073","MoKα","","0.1164","0.0103","","","0.0115","0.1397","","","","","","1.0393","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104765","4.1346","0.0002","4.1346","0.0002","4.1346","0.0002","90","","90","","90","","70.681","0.006","298","1","298","1","","","","","","","","2","P m -3 m","-P 4 2 3","221","samarium hexaboride","samarium hexaboride","","- B6 Sm -","- B6 Sm -","- B6 Sm -","1","0.0208333","OG5039","Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi","X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K","Acta Crystallographica Section B","2010","66","3","292","306","10.1107/S0108768110009250","","","0.71073","MoKα","","0.00771","0.00747","","","0.00755","0.01053","","","","","","0.9796","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104766","9.928","0.0004","19.9226","0.0008","12.01","0.0005","90","","107.924","0.001","90","","2260.18","0.16","90","1","90","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H22 N2 S2 Zn -","- C26 H22 N2 S2 Zn -","- C104 H88 N8 S8 Zn4 -","4","1","PI5004","Scheins, Stephan; Zheng, Shao-Liang; Benedict, Jason B.; Coppens, Philip","Charge-density analysis of the ground state of a photochromic 1,10-phenanthroline zinc(II) bis(thiolate) complex","Acta Crystallographica Section B","2010","66","3","366","372","10.1107/S0108768110009687","","","0.71073","MoKα","","0.026","0.014","","","","0.017","0.019","","","","","0.917","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104767","7.9264","0.0004","8.2922","0.0004","5.8892","0.0003","90","","90","","90","","387.08","0.03","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.71073","MoKα","","0.0228","0.0212","","","0.05","0.0506","","","","","","1.259","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104768","7.848","0.006","8.23","0.005","5.875","0.003","90","","90","","90","","379.5","0.4","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.71073","MoKα","","0.0279","0.0279","","","0.0766","0.0766","","","","","","1.192","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104769","7.7333","0.0017","8.173","0.01","5.8228","0.0012","90","","90","","90","","368","0.5","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.71073","MoKα","","0.0409","0.0409","","","0.1059","0.1059","","","","","","1.063","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104770","7.64","0.002","8.114","0.009","5.794","0.001","90","","90","","90","","359.2","0.4","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.71073","MoKα","","0.0446","0.0426","","","0.1143","0.1168","","","","","","1.149","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104771","7.4596","0.001","8.058","0.002","5.747","0.002","90","0.03","90","0.03","90","0.017","345.45","0.15","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi4 Ga8 O18 -","2","0.25","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.45","synchrotron","","0.0751","0.0481","","","0.0785","0.0839","","","","","","1.108","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104772","6.966","0.004","8.155","0.002","11.49","0.01","90","0.07","90","0.08","90","0.04","652.7","0.7","293","2","293","2","","","","","","","","3","P b n m","-P 2c 2ab","62","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi8 Ga16 O36 -","4","0.5","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.45","synchrotron","","0.0755","0.0514","","","0.089","0.0974","","","","","","1.149","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104773","6.705","0.001","8.107","0.002","11.393","0.002","90","","90","","90","","619.3","0.2","293","2","293","2","","","","","","","","3","P b n m","-P 2c 2ab","62","","bismuth gallium oxide","","- Bi2 Ga4 O9 -","- Bi2 Ga4 O9 -","- Bi8 Ga16 O36 -","4","0.5","SN5096","Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred","Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase","Acta Crystallographica Section B","2010","66","3","323","337","10.1107/S0108768110010104","","","0.45","synchrotron","","0.0534","0.0363","","","0.0594","0.0643","","","","","","1.15","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104774","7.7085","0.0007","7.7158","0.0007","15.9918","0.0014","97.889","0.001","91.533","0.002","118.38","0.001","824.28","0.13","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Mn N O10 -","- C10 H20 Mn N O10 -","- C20 H40 Mn2 N2 O20 -","2","1","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.0503","0.0421","","","0.1091","0.1144","","","","","","1.056","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104775","7.902","0.004","13.238","0.007","15.966","0.008","86.226","0.008","80.642","0.008","89.99","0.008","1644.3","1.5","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Mn N O10 -","- C10 H20 Mn N O10 -","- C40 H80 Mn4 N4 O40 -","4","2","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.066","0.0387","","","0.1023","0.117","","","","","","1.005","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104776","7.901","0.004","13.298","0.007","16.832","0.008","109.655","0.007","94.745","0.008","90.033","0.008","1659","1.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Mn N O10 -","- C10 H20 Mn N O10 -","- C40 H80 Mn4 N4 O40 -","4","2","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.0571","0.0371","","","0.0998","0.1108","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104777","7.8378","0.0005","12.9697","0.0008","31.268","0.002","90","","94.69","0.001","90","","3167.9","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H20 Mn N O10 -","- C10 H20 Mn N O10 -","- C80 H160 Mn8 N8 O80 -","8","2","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.0425","0.037","","","0.095","0.0983","","","","","","1.127","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104778","7.5897","0.0006","11.8987","0.001","10.235","0.0008","90","","110.549","0.001","90","","865.49","0.12","100","2","100","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C10 H22 B F4 Mn O8 -","- C10 H22 B F4 Mn O8 -","- C20 H44 B2 F8 Mn2 O16 -","2","0.25","ZB5009","Biju, A. R.; Rajasekharan, M. V.","Polymorphism in the nitrate salt of the [Mn(acetylacetonate)~2~(H~2~O)~2~]^+^ ion","Acta Crystallographica Section B","2010","66","3","373","379","10.1107/S0108768110009961","","","0.71073","MoKα","","0.0544","0.0544","","","0.1331","0.1331","","","","","","1.177","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104779","5.1744","0.0006","9.3697","0.0013","13.919","0.003","90","","90","","90","","674.83","0.19","103","2","103","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","PHS","pyrazinium hydrogensulphate","","- C4 H6 N2 O4 S -","- C4 H6 N2 O4 S -","- C16 H24 N8 O16 S4 -","4","1","EB5006","Budzianowski, Armand; Derzsi, Mariana; Leszczyński, Piotr J.; Cyrański, Michał K.; Grochala, Wojciech","Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions","Acta Crystallographica Section B","2010","66","4","451","457","10.1107/S0108768110019580","","","0.71073","MoKα","","0.0232","0.0212","","","0.0572","0.0578","","","","","","1.046","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104780","5.1748","0.0005","9.429","0.0011","13.9135","0.0015","90","","90","","90","","678.88","0.13","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","PHS","pyrazinium hydrogensulphate","","- C4 H6 N2 O4 S -","- C4 H6 N2 O4 S -","- C16 H24 N8 O16 S4 -","4","1","EB5006","Budzianowski, Armand; Derzsi, Mariana; Leszczyński, Piotr J.; Cyrański, Michał K.; Grochala, Wojciech","Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions","Acta Crystallographica Section B","2010","66","4","451","457","10.1107/S0108768110019580","","","0.71073","MoKα","","0.0323","0.0272","","","0.0629","0.0645","","","","","","1.029","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104781","5.3552","0.0007","7.4832","0.001","16.506","0.002","86.484","0.012","88.111","0.011","77.487","0.012","644.4","0.15","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H6 N2 O4 S -","- C4 H6 N2 O4 S -","- C16 H24 N8 O16 S4 -","4","2","EB5006","Budzianowski, Armand; Derzsi, Mariana; Leszczyński, Piotr J.; Cyrański, Michał K.; Grochala, Wojciech","Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions","Acta Crystallographica Section B","2010","66","4","451","457","10.1107/S0108768110019580","","","0.71073","MoKα","","0.1536","0.0491","","","0.0935","0.1085","","","","","","0.824","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104782","5.7952","0.0006","5.933","0.008","12.362","0.003","90","","90","","90","","425","0.6","293","2","293","2","200000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0621","0.0358","","","0.0803","0.0858","","","","","","0.871","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104783","5.7464","0.0005","5.834","0.005","12.26","0.002","90","","90","","90","","411","0.4","293","2","293","2","800000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0581","0.0353","","","0.0743","0.0789","","","","","","0.898","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104784","5.6999","0.0014","5.772","0.007","12.161","0.006","90","","90","","90","","400.1","0.5","293","2","293","2","1500000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.1162","0.0442","","","0.0853","0.094","","","","","","0.81","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104785","5.6729","0.0007","5.671","0.002","12.047","0.005","90","","90","","90","","387.6","0.2","293","2","293","2","2200000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.077","0.0354","","","0.0781","0.0848","","","","","","0.861","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104786","5.6254","0.0009","5.573","0.003","11.942","0.006","90","","90","","90","","374.4","0.3","293","2","293","2","2900000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0866","0.0525","","","0.1075","0.1144","","","","","","0.901","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104787","5.6084","0.0007","5.552","0.002","11.857","0.004","90","","90","","90","","369.2","0.19","293","2","293","2","3500000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","(S)-2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0855","0.0457","","","0.1011","0.1074","","","","","","0.89","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104788","5.6083","0.0005","5.5139","0.0014","11.815","0.003","90","","90","","90","","365.36","0.14","293","2","293","2","3900000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0681","0.0402","","","0.0803","0.0848","","","","","","0.944","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104789","5.5845","0.0005","5.4749","0.0019","11.721","0.003","90","","90","","90","","358.36","0.16","293","2","293","2","4700000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0573","0.0342","","","0.0597","0.0634","","","","","","0.887","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104790","5.5441","0.0004","5.4007","0.0012","11.587","0.002","90","","90","","90","","346.94","0.1","293","2","293","2","5900000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-alanine","2-Aminopropanoic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5038","Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.","Pressure-induced phase transitions in <small>L</small>-alanine, revisited","Acta Crystallographica Section B","2010","66","4","458","471","10.1107/S010876811001983X","","","0.71073","MoKα","","0.0481","0.0312","","","0.0628","0.0655","","","","","","0.935","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104791","5.89406","0.00017","8.38619","0.00023","8.24063","0.00022","90","","90","","90","","407.32","0.02","215","1","","","","","","","","","","5","P m c 21","P 2c -2","26","","","","- C H6 Br3 N Sn -","- C Br3 N Sn -","- C2 Br6 N2 Sn2 -","2","0.5","KD5041","Swainson, Ian; Chi, Lisheng; Her, Jae-Hyuk; Cranswick, Lachlan; Stephens, Peter; Winkler, Björn; Wilson, Daniel J.; Milman, Victor","Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH~3~NH~3~SnBr~3~","Acta Crystallographica Section B","2010","66","4","422","429","10.1107/S0108768110014734","powder diffraction","","0.700136","synchrotron","","","","","","","0.0876","","0.0687","2.011","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104792","8.93178","0.00024","16.1181","0.0004","8.56656","0.00023","90","","90","","90","","1233.27","0.06","300","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Cu O4 P Rb -","- Cu O4 P Rb -","- Cu12 O48 P12 Rb12 -","12","1.5","KD5046","Henry, Paul F.; Kimber, Simon A. J.; Argyriou, Dimitri N.","Polymorphism and piezochromicity in the three-dimensional network-based phosphate RbCuPO~4~","Acta Crystallographica Section B","2010","66","4","412","421","10.1107/S0108768110020720","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104793","8.60296","0.00025","9.6593","0.00026","5.05388","0.00015","90","","91.4224","0.0019","90","","419.84","0.02","300","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- Cu O4 P Rb -","- Cu O4 P Rb -","- Cu4 O16 P4 Rb4 -","4","2","KD5046","Henry, Paul F.; Kimber, Simon A. J.; Argyriou, Dimitri N.","Polymorphism and piezochromicity in the three-dimensional network-based phosphate RbCuPO~4~","Acta Crystallographica Section B","2010","66","4","412","421","10.1107/S0108768110020720","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104794","8.3222","0.0002","9.5441","0.0002","27.0123","0.0006","90","","90","","90","","2145.53","0.08","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","HEPES","4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid","","- C8 H18 N2 O4 S -","- C8 H18 N2 O4 S -","- C64 H144 N16 O32 S8 -","8","1","PI5006","Śledź, Paweł; Kamiński, Radosław; Chruszcz, Maksymilian; Zimmerman, Matthew D.; Minor, Wladek; Woźniak, Krzysztof","An experimental charge density of HEPES","Acta Crystallographica Section B","2010","66","4","482","492","10.1107/S0108768110023025","","x-ray","0.71073","MoKα","","0.063","0.023","","","","0.048","0.027","","","","","1.171","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104795","9.9548","0.0008","20.3681","0.0016","8.8471","0.0007","90","","96.125","0.002","90","","1783.6","0.2","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H25 N4 O4 P -","- C15 H25 N4 O4 P -","- C60 H100 N16 O16 P4 -","4","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0843","0.0562","","","0.1147","0.1226","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104796","16.2973","0.0012","11.1318","0.0008","9.4354","0.0007","90","","94.881","0.002","90","","1705.5","0.2","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H21 N4 O6 P -","- C15 H21 N4 O6 P -","- C60 H84 N16 O24 P4 -","4","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0659","0.0487","","","0.1124","0.126","","","","","","1.046","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104797","8.8631","0.001","33.466","0.004","15.5399","0.0018","90","","93.195","0.003","90","","4602.2","0.9","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C33 H50 La N11 O23 P2 -","- C33 H50 La N11 O23 P2 -","- C132 H200 La4 N44 O92 P8 -","4","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0799","0.0554","","","0.1022","0.1118","","","","","","1.007","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104798","8.7152","0.0004","33.5889","0.0014","15.3815","0.0008","90","","92.113","0.004","90","","4499.6","0.4","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C32 H49 Er N11 O23 P2 -","- C30 H44 Er N11 O22 P2 -","- C120 H176 Er4 N44 O88 P8 -","4","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0541","0.042","","","0.1054","0.1088","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104799","9.1631","0.0002","9.3224","0.0002","11.4353","0.0003","109.909","0.002","110.445","0.002","96.024","0.002","832.34","0.04","120","","120","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H21 N4 O4 P -","- C15 H20.9988 N4 O4 P -","- C30 H41.9976 N8 O8 P2 -","2","1","PS5006","Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.","Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide","Acta Crystallographica Section B","2010","66","4","441","450","10.1107/S0108768110018550","","","0.71073","MoKα","","0.0398","0.0346","","","0.0945","0.0955","","","","","","3.18","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104800","10.9907","0.0011","13.8123","0.0014","17.224","0.0017","71.469","0.001","88.621","0.002","70.319","0.001","2324.2","0.4","100","2","100","2","","","","","","","","3","P -1","-P 1","2","diethyltroegersbase","2,8-diethyl-1,5-methanodibenzodiazocine","","- C19 H22 N2 -","- C19 H22 N2 -","- C114 H132 N12 -","6","3","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0765","0.0552","","","0.139","0.1559","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2104801","7.6347","0.0011","15.454","0.002","15.936","0.002","66.214","0.002","82.257","0.002","85.37","0.002","1704.1","0.4","100","2","100","2","","","","","","","","3","P -1","-P 1","2","isoprpyl Tr\:oger's Base","2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C21 H26 N2 -","- C21 H26 N2 -","- C84 H104 N8 -","4","2","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0849","0.0534","","","0.1372","0.1594","","","","","","0.989","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104802","14.9437","0.0017","33.259","0.004","10.7536","0.0012","90","","104.713","0.002","90","","5169.4","1","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","isopropyl Tr\:oger's base","2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C21 H26 N2 -","- C21 H26 N2 -","- C252 H312 N24 -","12","3","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.1003","0.0675","","","0.1292","0.1431","","","","","","1.109","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104803","14.985","0.003","11.195","0.002","10.746","0.0018","90","","104.873","0.002","90","","1742.3","0.6","148","2","148","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","isopropyl Tr\:oger's base","2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C21 H26 N2 -","- C21 H26 N2 -","- C84 H104 N8 -","4","1","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0977","0.0468","","","0.1146","0.135","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104804","15.529","0.004","12.186","0.003","10.764","0.002","90","","110.147","0.006","90","","1912.3","0.8","90","2","90","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","tert-butyltr\:oger's base","2,8-bis(tert-butyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C23 H30 N2 -","- C23 H30 N2 -","- C92 H120 N8 -","4","1","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0611","0.0458","","","0.1116","0.1214","","","","","","1.139","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104805","28.37","0.002","6.6841","0.0005","21.6271","0.0016","90","","105.94","0.001","90","","3943.4","0.5","100","2","100","2","","","","","","","","3","C 1 2 1","C 2y","5","tert-butyltr\:oger's base","S,S-2,8-bis(tert-butyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine","","- C23 H30 N2 -","- C23 H30 N2 -","- C184 H240 N16 -","8","2","RY5032","Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey","Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons","Acta Crystallographica Section B","2010","66","4","472","481","10.1107/S0108768110021981","","","0.71073","MoKα","","0.0775","0.0541","","","0.1068","0.1198","","","","","","1.013","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104806","4.236","","4.236","","101.5087","","90","","90","","120","","1577.41","","92","","92","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Ge Sb6 Te10 -","- Ge Sb6 Te10 -","- Ge3 Sb18 Te30 -","3","0.0833333","SO5032","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Fujita, Tomoko; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Structural investigation of GeSb~6~Te~10~ and GeBi~6~Te~10~ intermetallic compounds in the chalcogenide homologous series","Acta Crystallographica Section B","2010","66","4","407","411","10.1107/S0108768110024080","powder diffraction","","0.42354","synchrotron","","0.0403","0.0403","","","0.0351","0.0351","","","4.754","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104807","4.3515","","4.3515","","101.8739","","90","","90","","120","","1670.6","","92","","92","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Bi6 Ge Te10 -","- Bi5.999 Ge1.001 Te10 -","- Bi17.997 Ge3.003 Te30 -","3","0.0833333","SO5032","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Fujita, Tomoko; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki","Structural investigation of GeSb~6~Te~10~ and GeBi~6~Te~10~ intermetallic compounds in the chalcogenide homologous series","Acta Crystallographica Section B","2010","66","4","407","411","10.1107/S0108768110024080","powder diffraction","","0.42308","synchrotron","","0.0552","0.0552","","","0.0411","0.0411","","","3.795","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104808","17.8301","0.0002","7.4833","0.0001","14.8133","0.0005","90","","90","","90","","1976.51","0.08","295","2","295","2","","","","","","","","5","C m c 21","C 2c -2","36","","diaqua(15-crown-5)nickel(II) hydrogen sulfate","","- C10 H26 Ni O15 S2 -","- C10 H26 Ni O15 S2 -","- C40 H104 Ni4 O60 S8 -","4","0.5","ZB5013","Siegler, Maxime A.; Stavitski, Eli","On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110‒295K","Acta Crystallographica Section B","2010","66","4","430","440","10.1107/S0108768110020410","","","0.71073","MoKα","","0.0253","0.0214","","","0.046","0.0476","","","","","","1.099","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104809","17.7219","0.0005","7.5069","0.0003","14.717","0.0004","90","","90","","90","","1957.9","0.11","210","2","210","2","","","","","","","","5","P b c 21","P 2c -2b","29","","diaqua(15-crown-5)nickel(II) hydrogen sulfate","","- C10 H26 Ni O15 S2 -","- C10 H26 Ni O15 S2 -","- C40 H104 Ni4 O60 S8 -","4","1","ZB5013","Siegler, Maxime A.; Stavitski, Eli","On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110‒295K","Acta Crystallographica Section B","2010","66","4","430","440","10.1107/S0108768110020410","","","0.71073","MoKα","","0.0428","0.0261","","","0.0608","0.069","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104810","17.8198","0.0003","14.8945","0.0001","14.6052","0.0007","90","","90","","90","","3876.5","0.2","110","2","110","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","diaqua(15-crown-5)nickel(II) hydrogen sulfate","","- C10 H26 Ni O15 S2 -","- C10 H26 Ni O15 S2 -","- C80 H208 Ni8 O120 S16 -","8","2","ZB5013","Siegler, Maxime A.; Stavitski, Eli","On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110‒295K","Acta Crystallographica Section B","2010","66","4","430","440","10.1107/S0108768110020410","","","0.71073","MoKα","","0.0684","0.0307","","","0.0597","0.0709","","","","","","1.015","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104811","15.7799","0.0017","19.394","0.002","10.5789","0.0011","94.982","0.001","95.188","0.001","89.963","0.002","3212","0.6","100","2","100","2","","","","","","","","2","P -1","-P 1","2","","1-(2,4,6-Tri-tert-butylphenyl)-2-(3,5-di-tert-butylphenyl)- 2-methylpropane","","- C36 H58 -","- C36 H58 -","- C144 H232 -","4","2","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.0778","0.0473","","","0.112","0.1288","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104812","15.7799","0.0017","19.394","0.002","10.5789","0.0011","94.982","0.001","95.188","0.001","89.963","0.002","3212","0.6","100","2","100","2","","","","","","","","2","P -1","-P 1","2","","1-(2,4,6-Tri-tert-butylphenyl)-2-(3,5-di-tert-butylphenyl)- 2-methylpropane","","- C36 H58 -","- C36 H58 -","- C144 H232 -","4","2","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1166","0.0534","","","0.1107","0.1381","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104813","15.85","0.004","19.464","0.005","10.596","0.003","95.112","0.011","95.102","0.011","90.084","0.009","3242.9","1.5","145","2","145","2","","","","","","","","2","P -1","-P 1","2","","1-(2,4,6-Tri-tert-butylphenyl)-2-(3,5-di-tert-butylphenyl)- 2-methylpropane","","- C36 H58 -","- C36 H58 -","- C144 H232 -","4","2","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.7107","MoKα","","0.1679","0.0856","","","0.1903","0.2579","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104814","9.868","0.0007","9.9061","0.0007","9.9285","0.0007","77.626","0.003","60.758","0.003","76.286","0.003","817.15","0.1","128","2","128","2","","","","","","","","2","P -1","-P 1","2","","2,5-bis(3,5-di-tert-butylphenyl)-2,5-dimethylhexane","","- C36 H58 -","- C36 H58 -","- C36 H58 -","1","0.5","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.7107","MoKα","","0.2047","0.0772","","","0.1452","0.2279","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104815","9.7668","0.0008","16.5318","0.0014","30.463","0.003","90","","90","","90","","4918.6","0.8","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.0773","0.0457","","","0.1053","0.1269","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104816","9.7668","0.0008","16.5318","0.0014","30.463","0.003","90","","90","","90","","4918.6","0.8","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1024","0.0486","","","0.1007","0.1312","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104817","9.7954","0.0007","28.071","0.002","12.519","0.0009","90","","96.349","0.001","90","","3421.2","0.4","100","2","100","2","","","","","","","","2","P 1 21 1","P 2yb","4","","Trans-1-(3, 5-di-t-butylphenyl)-2-(3, 4-benzo-5, 7-di-t-butylphenanthrenyl)-ethylene","","- C42 H50 -","- C42 H50 -","- C168 H200 -","4","2","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1645","0.0662","","","0.1402","0.1862","","","","","","1","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104818","15.8912","0.0015","15.343","0.0014","8.6285","0.0008","90","","92.68","0.002","90","","2101.5","0.3","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.0986","0.0482","","","0.1089","0.1355","","","","","","1.024","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104819","15.8912","0.0015","15.343","0.0014","8.6285","0.0008","90","","92.68","0.002","90","","2101.5","0.3","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1378","0.057","","","0.1205","0.1601","","","","","","1.016","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104820","16.495","0.003","17.36","0.003","23.009","0.004","90","","90","","90","","6589","2","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,2"",4,4"",6,6""-hexa-tert-butyl-azobenzene","","- C36 H58 N2 -","- C36 H58 N2 -","- C288 H464 N16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.7107","MoKα","","0.1428","0.0847","","","0.2108","0.2396","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104821","10.0239","0.0007","10.0397","0.0007","9.9982","0.0007","77.364","0.002","60.735","0.002","76.06","0.003","845.83","0.1","293","2","293","2","","","","","","","","2","P -1","-P 1","2","","2,5-bis(3,5-di-tert-butylphenyl)-2,5-dimethylhexane","","- C36 H58 -","- C36 H58 -","- C36 H58 -","1","0.5","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1384","0.0848","","","0.2397","0.2981","","","","","","1.083","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104822","9.7674","0.0002","16.534","0.0003","30.4455","0.0005","90","","90","","90","","4916.77","0.16","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","1.54178","CuKα","","0.0409","0.0383","","","0.0929","0.0948","","","","","","1.025","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104823","9.888","0.0006","16.6917","0.001","30.5802","0.0018","90","","90","","90","","5047.2","0.5","298","2","298","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.0906","0.0503","","","0.1335","0.1613","","","","","","1.03","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104824","9.8836","0.0003","16.7096","0.0005","30.5719","0.001","90","","90","","90","","5049","0.3","298","2","298","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,15-di-(tert-butyl)-hexahelicene","","- C34 H31.98 I0.02 -","- C34 H31.98 I0.02 -","- C272 H255.84 I0.16 -","8","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","1.54178","CuKα","","0.0636","0.0494","","","0.1326","0.143","","","","","","1.052","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104825","15.8991","0.0005","15.355","0.0005","8.622","0.0003","90","","92.677","0.002","90","","2102.6","0.12","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","1.54178","CuKα","","0.0454","0.038","","","0.0971","0.1031","","","","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104826","15.99","0.002","15.712","0.002","8.6656","0.0011","90","","92.544","0.002","90","","2175","0.5","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","0.71073","MoKα","","0.1095","0.0551","","","0.1337","0.16","","","","","","1.013","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104827","15.9882","0.0003","15.7045","0.0003","8.6555","0.0002","90","","92.549","0.001","90","","2171.13","0.08","296","2","296","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene","","- C30 H26 -","- C30 H26 -","- C120 H104 -","4","1","BK5096","Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.","Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well","Acta Crystallographica Section B","2010","66","6","622","638","10.1107/S0108768110040024","","","1.54178","CuKα","","0.061","0.0457","","","0.125","0.1367","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104828","10.6554","0.0002","10.6554","0.0002","10.6554","0.0002","90","","90","","90","","1209.79","0.04","300","","300","","","","","","","","","4","F d -3 m :1","F 4d 2 3 -1d","227","potassium acidic niobate hydrate","potassium hydrogen niobate hydroxide hydrate","","- H17.14 K3.52 Nb8 O30.32 -","- H17.136 K3.52 Nb8 O30.32 -","- H34.272 K7.04 Nb16 O60.64 -","2","0.0104167","BP5032","Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.","Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~","Acta Crystallographica Section B","2010","66","6","594","602","10.1107/S0108768110038620","powder diffraction","neutron","1.8265","neutron","","","","","","","","6.17","","1.48","","","","","","","has coordinates","209185","2020-10-21","18:00:00",""
"2104829","10.635","0.004","10.635","0.004","10.635","0.004","90","","90","","90","","1202.9","0.8","298.1","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- K0.71 Nb O3.5 -","- K2.84 Nb4 O14 -","- K11.36 Nb16 O56 -","4","0.0208333","BP5032","Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.","Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~","Acta Crystallographica Section B","2010","66","6","594","602","10.1107/S0108768110038620","","","0.7107","MoKα","","","0.043","","","","0.06","","","","","","1.825","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104830","10.645","0.004","10.645","0.004","10.645","0.004","90","","90","","90","","1206.2","0.8","298.1","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- K0.72 Nb O3.5 -","- K2.88 Nb4 O14 -","- K11.52 Nb16 O56 -","4","0.0208333","BP5032","Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.","Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~","Acta Crystallographica Section B","2010","66","6","594","602","10.1107/S0108768110038620","","","0.7107","MoKα","","","0.042","","","","0.058","","","","","","1.763","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104831","10.665","0.008","10.665","0.008","10.665","0.008","90","","90","","90","","1213.1","1.6","298.1","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- K0.67 Nb O3.5 -","- K2.68 Nb4 O14 -","- K10.72 Nb16 O56 -","4","0.0208333","BP5032","Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.","Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~","Acta Crystallographica Section B","2010","66","6","594","602","10.1107/S0108768110038620","","","0.7107","MoKα","","","0.042","","","","0.046","","","","","","1.948","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104832","11.48059","0.00043","8.00253","0.0003","5.93697","0.00026","90","","112.328","0.0025","90","","504.56","0.04","348","","348","","","","","","","","","4","C 1 2 1","C 2y","5","Magnesium perchlorate dihydrate","","","- Cl2 H8 Mg O12 -","- Cl2 H8 Mg O12 -","- Cl4 H16 Mg2 O24 -","2","0.5","KD5043","Robertson, Kevin; Bish, David","Determination of the crystal structure of magnesium perchlorate hydrates by X-ray powder diffraction and the charge-flipping method","Acta Crystallographica Section B","2010","66","6","579","584","10.1107/S0108768110039686","powder diffraction","","1.5418","CuKα","","","","","","","","","0.058","15.05","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104833","14.38776","0.00064","5.21861","0.00019","5.43805","0.00025","90","","108.199","0.0021","90","","387.89","0.03","423","","423","","","","","","","","","4","C 1 2/m 1","-C 2y","12","Magnesium perchlorate dihydrate","","","- Cl2 H4 Mg O10 -","- Cl2 H4 Mg O10 -","- Cl4 H8 Mg2 O20 -","2","0.25","KD5043","Robertson, Kevin; Bish, David","Determination of the crystal structure of magnesium perchlorate hydrates by X-ray powder diffraction and the charge-flipping method","Acta Crystallographica Section B","2010","66","6","579","584","10.1107/S0108768110039686","powder diffraction","","1.5418","CuKα","","","","","","","","","0.036","6.23","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104834","5.6182","0.0002","26.8034","0.0006","6.951","0.0002","90","","110.693","0.002","90","","979.2","0.05","83","2","83","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","2-azidobiphenyl","2-azidobiphenyl","","- C12 H9 N3 -","- C12 H9 N3 -","- C48 H36 N12 -","4","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0413","0.0364","","","0.1022","0.1047","","","","","","1.109","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104835","5.6598","0.0002","27.1299","0.0005","6.9417","0.0002","90","","110.83","0.002","90","","996.23","0.05","83","2","83","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","2-azidobiphenyl","2-azidobiphenyl","","- C12 H9 N3 -","- C12 H9 N3 -","- C48 H36 N12 -","4","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0752","0.0491","","","0.1198","0.1302","","","","","","1.028","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104836","4.7195","0.0002","16.9565","0.0006","12.6172","0.0004","90","","100.623","0.001","90","","992.4","0.06","80","2","80","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-(4-azidophenyl)butylic acid","4-(4-azidophenyl)butylic acid","","- C10 H11 N3 O2 -","- C10 H11 N3 O2 -","- C40 H44 N12 O8 -","4","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0642","0.0396","","","0.0947","0.1026","","","","","","0.974","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104837","3.7639","0.0005","6.5389","0.0012","15.141","0.003","80.829","0.006","83.77","0.005","86.189","0.005","365.25","0.11","80","2","80","2","","","","","","","","4","P -1","-P 1","2","3-carboxyphenylazide","3-carboxyphenylazide","","- C7 H5 N3 O2 -","- C7 H5 N3 O2 -","- C14 H10 N6 O4 -","2","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0516","0.0422","","","0.1255","0.1609","","","","","","1.097","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104838","7.1342","0.0002","19.2898","0.0005","25.4147","0.0006","90","","90","","90","","3497.5","0.16","80","2","80","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","4-(acetylamino)phenylazide","4-(acetylamino)phenylazide","","- C8 H8 N4 O -","- C8 H8 N4 O -","- C128 H128 N64 O16 -","16","2","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0535","0.0402","","","0.1051","0.112","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104839","3.7715","0.0001","13.1451","0.0002","8.3333","0.0002","90","","102.138","0.001","90","","403.902","0.016","80","2","80","2","","","","","","","","4","P 1 21 1","P 2yb","4","2,4,6-trichlorophenylazide","2,4,6-trichlorophenylazide","","- C6 H2 Cl3 N3 -","- C6 H2 Cl3 N3 -","- C12 H4 Cl6 N6 -","2","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0235","0.0227","","","0.0543","0.0545","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104840","15.4939","0.0001","29.0284","0.0002","7.3042","0.0001","90","","100.024","0.0003","90","","3235.01","0.05","80","2","80","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,5-dibromophenyl azide","2,5-dibromophenyl azide","","- C6 H3 Br2 N3 -","- C6 H3 Br2 N3 -","- C96 H48 Br32 N48 -","16","4","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.066","0.0408","","","0.0775","0.0839","","","","","","1.057","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104841","3.8918","0.0001","14.69","0.0003","15.6965","0.0004","90","","95.665","0.001","90","","892.99","0.04","80","2","80","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","2,4,6-tribromophenyl azide","2,4,6-tribromophenyl azide","","- C6 H2 Br3 N3 -","- C6 H2 Br3 N3 -","- C24 H8 Br12 N12 -","4","1","OG5042","Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi","Direct observation of arylnitrene formation in the photoreaction of arylazide crystals","Acta Crystallographica Section B","2010","66","6","639","646","10.1107/S0108768110036608","","","0.71073","MoKα","","0.0269","0.0224","","","0.0526","0.0536","","","","","","1.019","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104842","19.9575","0.0007","10.0329","0.0003","9.9849","0.0003","90","","106.64","0.002","90","","1915.57","0.11","88","2","88","2","","","","","","","","4","C 1 c 1","C -2yc","9","Dibenzylammonium 2-azidebenzoate","Dibenzylammonium 2-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C84 H80 N16 O8 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0279","0.0268","","","0.073","0.0733","","","","","","1.11","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104843","8.9705","0.0001","14.4208","0.0001","14.8689","0.0002","90","","90","","90","","1923.47","0.04","80","2","80","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Dibenzylammonium 3-azidebenzoate","Dibenzylammonium 3-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C84 H80 N16 O8 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0331","0.0297","","","0.0791","0.0806","","","","","","1.166","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104844","10.854","0.002","8.6662","0.0017","21.081","0.004","90","","104.51","0.03","90","","1919.7","0.7","78","2","82","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Dibenzylammonium 3-azidebenzoate","Dibenzylammonium 3-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C84 H80 N16 O8 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0419","0.0355","","","0.0968","0.1","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104845","9.1925","0.0005","10.1813","0.0005","11.3543","0.0006","110.816","0.001","103.168","0.002","103.37","0.001","908.51","0.08","82","2","82","2","","","","","","","","4","P -1","-P 1","2","Dicyclohexylammonium 3-azidebenzoate","Dicyclohexylammonium 3-azidebenzoate","","- C19 H28 N4 O2 -","- C19 H28 N4 O2 -","- C38 H56 N8 O4 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0388","0.0343","","","0.0974","0.0999","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104846","8.0615","0.0002","10.3615","0.0002","13.5356","0.0004","72.503","0.001","72.933","0.001","70.506","0.001","992.76","0.04","92","2","92","2","","","","","","","","4","P -1","-P 1","2","N-benzyl-2-phenylethylammonium 4-azidebenzoate","N-benzyl-2-phenylethylammonium 4-azidebenzoate","","- C22 H22 N4 O2 -","- C22 H22 N4 O2 -","- C44 H44 N8 O4 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0723","0.0495","","","0.1365","0.1482","","","","","","1.029","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104847","19.892","0.007","9.966","0.002","10.068","0.002","90","","107.06","0.04","90","","1908.1","1","88","2","88","2","","","","","","","","4","C 1 c 1","C -2yc","9","Dibenzylammonium 2-azidebenzoate","Dibenzylammonium 2-azidebenzoate","","- C21 H20 N4 O2 -","- C21.077 H20.044 N4.011 O2.022 -","- C84.308 H80.176 N16.044 O8.088 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0491","0.046","","","0.1354","0.1387","","","","","","1.021","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104848","8.9378","0.0002","14.5133","0.0003","14.9386","0.0003","90","","90","","90","","1937.79","0.07","80","2","82","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Dibenzylammonium 3-azidebenzoate","Dibenzylammonium 3-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C84 H80 N16 O8 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0741","0.0585","","","0.1688","0.1812","","","","","","1.056","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104849","10.908","0.002","8.7884","0.0018","21.24","0.004","90","","104.87","0.03","90","","1968","0.7","82","2","82","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Dibenzylammonium 3-azidebenzoate","Dibenzylammonium 3-azidebenzoate","","- C21 H20 N4 O2 -","- C20.986 H19.992 N3.998 O1.996 -","- C83.944 H79.968 N15.992 O7.984 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0872","0.0671","","","0.1778","0.1919","","","","","","1.061","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104850","9.2356","0.0004","10.2844","0.0005","11.377","0.0006","111.073","0.002","103.254","0.002","103.553","0.002","919.86","0.08","82","2","82","2","","","","","","","","4","P -1","-P 1","2","Dicyclohexylammonium 3-azidebenzoate","Dicyclohexylammonium 3-azidebenzoate","","- C19 H28 N4 O2 -","- C19 H28 N4 O2 -","- C38 H56 N8 O4 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.058","0.0486","","","0.1333","0.141","","","","","","0.902","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104851","5.619","0.0002","10.0392","0.0003","10.7068","0.0002","90","","92.4862","0.0015","90","","603.4","0.03","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C14 H16 N2 O2 -","- C14 H16 N2 O2 -","- C28 H32 N4 O4 -","2","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0279","0.027","","","0.0686","0.0695","","","","","","1.068","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104852","7.8134","0.0003","6.5487","0.0002","12.1725","0.0004","90","","95.0641","0.0017","90","","620.41","0.04","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C14 H16 N2 O2 -","- C14 H16 N2 O2 -","- C28 H32 N4 O4 -","2","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0364","0.032","","","0.0781","0.0806","","","","","","1.054","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104853","8.0807","0.0007","6.6311","0.0006","12.0895","0.0009","90","","96.428","0.007","90","","643.73","0.09","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C14 H16 N2 O2 -","- C14 H16 N2 O2 -","- C28 H32 N4 O4 -","2","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71069","MoKα","","0.0511","0.0399","","","0.1012","0.1077","","","","","","1.047","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104854","7.8284","0.0002","7.8284","0.0002","42.8636","0.0009","90","","90","","90","","2626.85","0.11","150","2","150","2","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","","- C15 H18 N2 O2 -","- C15 H18 N2 O2 -","- C120 H144 N16 O16 -","8","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.057","0.0387","","","0.0827","0.0906","","","","","","1.051","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104855","10.1348","0.0004","10.9014","0.0003","12.1599","0.0004","90","","90","","90","","1343.47","0.08","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H18 N2 O2 -","- C15 H18 N2 O2 -","- C60 H72 N8 O8 -","4","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0479","0.0355","","","0.0795","0.0848","","","","","","1.047","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104856","10.149","0.0005","10.939","0.001","12.31","0.001","90","","90","","90","","1366.66","0.18","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H18 N2 O2 -","- C15 H18 N2 O2 -","- C60 H72 N8 O8 -","4","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71069","MoKα","","0.047","0.0346","","","0.0946","0.1011","","","","","","1.069","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104857","12.2696","0.0005","6.5575","0.0003","11.496","0.0004","90","","68.163","0.002","90","","858.58","0.06","300","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","aspirin","","","- C9 H8 O4 -","- C9 H8 O4 -","- C36 H32 O16 -","4","1","SO5043","Chan, E. J.; Welberry, T. R.; Heerdegen, A. P.; Goossens, D. J.","Diffuse scattering study of aspirin forms (I) and (II)","Acta Crystallographica Section B","2010","66","6","696","707","10.1107/S0108768110037055","","","0.71073","MoKα","","0.058","0.0429","","","0.1178","0.1291","","","","","","1.094","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104858","8.5364","0.0002","15.0148","0.0003","21.3846","0.0003","90","","90","","90","","2740.91","0.09","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H13 N3 O2 S2 -","- C11 N3 O2 S2 -","- C88 N24 O16 S16 -","8","1","ZB5014","Hangan, Adriana; Borodi, Gheorghe; Filip, Xenia; Tripon, Carmen; Morari, Cristian; Oprean, Luminita; Filip, Claudiu","Structure of <i>N</i>-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, ^13^C solid-state NMR and molecular modelling","Acta Crystallographica Section B","2010","66","6","615","621","10.1107/S0108768110039327","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","","2.19","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104859","9.0538","0.0001","9.0538","0.0001","32.4921","0.0004","90","","90","","120","","2306.59","0.05","130","0.1","130","0.1","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- C15 H21 Cl N2 S -","- C15 H21 Cl N2 S -","- C90 H126 Cl6 N12 S6 -","6","1","ZB5015","Plutecka, Agnieszka; Rychlewska, Urszula; Prusinowska, Natalia; Gawroński, Jacek","Solid solution of two diastereomers of [3a(<i>R</i>,<i>S</i>),7a(<i>R</i>,<i>S</i>)]-3-[(1'<i>R</i>)-1-phenylethyl]perhydro-1,3-benzothiazol-2-iminium chloride","Acta Crystallographica Section B","2010","66","6","678","686","10.1107/S0108768110040760","","","1.54178","CuKα","","0.0282","0.0277","","","0.072","0.0721","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104860","17.3892","0.0016","17.3892","0.0016","6.986","0.0006","90","","90","","120","","1829.4","0.3","293","","293","","","","","","","","","4","X-3(00\g)0","","","","","","- Al12 Bi2 Ca6 O27 -","","","3","","SN5097","Pérez, O.; Malo, S.; Hervieu, M.","The modulated structure of the calcium aluminate Ca~6~(AlO~2~)~12~·Bi~2~O~3~","Acta Crystallographica Section B","2010","66","6","585","593","10.1107/S0108768110035792","","","0.71069","MoKα","","0.0628","0.043","","","0.0451","0.0464","","","","","","2.82","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104861","6.7248","0.0001","8.4605","0.0002","4.7791","0.0001","90","","105.319","0.001","90","","262.247","0.009","","","293","","","","","","","","","3","C2/m(\a0\g)0s","","","","Zinc(II) diarsenate(V)","","- As2 O7 Zn2 -","- As2 O7 Zn2 -","- As4 O14 Zn4 -","2","","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71069","MoKα","","0.0922","0.0292","","","0.0381","0.0462","","","","","","0.92","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104862","6.598","0.001","8.523","0.001","4.751","0.001","89.3","0.01","103.359","0.005","88.771","0.003","259.84","0.07","295","","293","","","","","","","","","3","C-1(\a\b\g)0","","","","Dicobalt(II) diarsenate(V)","","- As2 Co2 O7 -","- As2 Co2 O7 -","- As4 Co4 O14 -","2","","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71069","MoKα","","0.0334","0.0289","","","0.0338","0.0342","","","","","","1.63","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104863","6.499","","8.4276","","4.7223","","89.19","0.07","103.28","0.05","89.46","0.03","251.68","0.05","295","","295","","","","","","","","","3","C1(\a\b\g)0","","","","Dinickel(II) diarsenate(V)","","- As2 Ni2 O7 -","- As2 Ni2 O7 -","- As4 Ni4 O14 -","2","","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71069","MoKα","","0.0271","0.0269","","","0.0316","0.0317","","","","","","1.76","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104864","6.8601","0.0001","8.4366","0.0001","4.809","0.0001","90","","106.564","0.0007","90","","266.775","0.008","240","","240","","","","","","","","","3","C2/m(\a0\g)0s","","","","Zinc(II) diarsenate(V)","","- As2 O7 Zn2 -","- As2 O7 Zn2 -","- As4 O14 Zn4 -","2","","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71073","MoKα","","0.0391","0.0234","","","0.0296","0.0323","","","","","","1.24","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104865","8.11","0.0004","10.3363","0.0006","13.6177","0.0007","72.377","0.002","73.542","0.002","70.583","0.001","1004.67","0.09","92","2","92","2","","","","","","","","4","P -1","-P 1","2","N-benzyl-2-phenylethylammonium 4-azidebenzoate","N-benzyl-2-phenylethylammonium 4-azidebenzoate","","- C22 H22 N4 O2 -","- C22.07 H22.04 N4.01 O2.02 -","- C44.14 H44.08 N8.02 O4.04 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.1479","0.0787","","","0.2202","0.2573","","","","","","0.994","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104866","10.4763","0.0005","9.2909","0.0005","26.8857","0.0013","90","","99.468","0.002","90","","2581.3","0.2","88","2","88","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","(Dibenzylammonium 4-azidebenzoate) 4-azidebenzoic acid clathrate","(Dibenzylammonium 4-azidebenzoate) 4-azidebenzoic acid clathrate","","- C28 H25 N7 O4 -","- C28 H25 N7 O4 -","- C112 H100 N28 O16 -","4","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0443","0.0352","","","0.0971","0.105","","","","","","1.102","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104867","8.9331","0.0003","16.5714","0.0007","25.7127","0.0009","90","","90","","90","","3806.4","0.2","78","2","78","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Dibenzylammonium 4-azidebenzoate","Dibenzylammonium 4-azidebenzoate","","- C21 H20 N4 O2 -","- C21 H20 N4 O2 -","- C168 H160 N32 O16 -","8","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71075","MoKα","","0.0631","0.0541","","","0.1152","0.1211","","","","","","1.114","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104868","9.0015","0.0002","9.3009","0.0002","11.8819","0.0001","107.909","0.001","100.454","0.001","91.613","0.001","927.11","0.03","80","2","80","2","","","","","","","","4","P -1","-P 1","2","Dicyclohexylammonium 4-azidebenzoate","Dicyclohexylammonium 4-azidebenzoate","","- C19 H28 N4 O2 -","- C19 H28 N4 O2 -","- C38 H56 N8 O4 -","2","1","OG5043","Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation","Acta Crystallographica Section B","2010","66","6","647","661","10.1107/S010876811003661X","","","0.71073","MoKα","","0.0427","0.0364","","","0.1057","0.1085","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104869","12.925","0.003","8.273","0.002","23.954","0.005","90","","90","","90","","2561.4","1","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-(Amino-phenyl-methylene)chroman-2,4-dione","","- C16 H11 N O3 -","- C16 H11 N O3 -","- C128 H88 N8 O24 -","8","1","SN5099","Małecka, Magdalena; Checińska, Lilianna; Rybarczyk-Pirek, Agnieszka; Morgenroth, Wolfgang; Paulmann, Carsten","Electron density studies on hydrogen bonding in two chromone derivatives","Acta Crystallographica Section B","2010","66","6","687","695","10.1107/S0108768110040875","","","0.6","synchrotron","","0.029","0.025","","","","0.048","0.037","","","","","2.276","","","","has coordinates,has Fobs","201208","2020-10-21","18:00:00",""
"2104870","9.292","0.002","14.145","0.002","11.012","0.002","90","","110.576","0.003","90","","1355","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-(Methylamino-phenyl-methylene)chroman-2,4-dione","","- C17 H13 N O3 -","- C17 H13 N O3 -","- C68 H52 N4 O12 -","4","1","SN5099","Małecka, Magdalena; Checińska, Lilianna; Rybarczyk-Pirek, Agnieszka; Morgenroth, Wolfgang; Paulmann, Carsten","Electron density studies on hydrogen bonding in two chromone derivatives","Acta Crystallographica Section B","2010","66","6","687","695","10.1107/S0108768110040875","","","0.6","synchrotron","","0.027","0.025","","","","0.053","0.043","","","","","2.985","","","","has coordinates,has disorder,has Fobs","202246","2020-10-21","18:00:00",""
"2104871","6.7454","0.0008","8.7561","0.001","4.8004","0.0007","90","","102.723","0.012","90","","276.57","0.06","295","","295","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Dimanganese(II) diarsenate(V)","","- As2 Mn2 O7 -","- As2 Mn2 O7 -","- As4 Mn4 O14 -","2","0.25","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71073","MoKα","","0.0388","0.0365","","","0.0446","0.0447","","","","","","3.26","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104872","32.992","0.0016","5.3332","0.0004","8.9775","0.0006","58.472","0.001","149.011","0.001","126.976","0.001","649.64","0.08","295","","295","","","","","","","","","3","P -1","-P 1","2","","Dicobalt(II) diarsenate(V)","","- As2 Co2 O7 -","- As2 Co2 O7 -","- As10 Co10 O35 -","5","2.5","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71073","MoKα","","0.0334","0.0289","","","0.0338","0.0342","","","","","","1.63","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104873","19.497","0.004","5.297","0.001","8.868","0.002","58.32","0.02","148.78","0.02","127.3","0.02","377.6","0.3","295","","295","","","","","","","","","3","P 1","P 1","1","","Dinickel(II) diarsenate(V)","","- As2 Ni2 O7 -","- As2 Ni2 O7 -","- As6 Ni6 O21 -","3","3","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71069","MoKα","","0.0271","0.0269","","","0.0316","0.0317","","","","","","1.76","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104874","20.5802","0.0003","8.436","0.0001","9.618","0.0001","90","","106.564","0.0007","90","","1600.53","0.03","240","","240","","","","","","","","","3","I 1 2/c 1","-I 2yc","15","","Dizinc(II) diarsenate(V)","","- As2 O7 Zn2 -","- As2 O7 Zn2 -","- As24 O84 Zn24 -","12","1.5","SN5100","Weil, Matthias; Stöger, Berthold","Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure","Acta Crystallographica Section B","2010","66","6","603","614","10.1107/S0108768110040802","","","0.71073","MoKα","","0.0391","0.0234","","","0.0295","0.0322","","","","","","1.23","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104875","8.4202","0.0002","24.7788","0.0004","13.4204","0.0003","90","","91.673","0.0011","90","","2798.87","0.1","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H19 N2 O2.5 -","- C15 H19 N2 O2.5 -","- C120 H152 N16 O20 -","8","4","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.7107","MoKα","","0.0712","0.0535","","","0.126","0.137","","","","","","1.042","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104876","8.5217","0.0001","25.0552","0.0003","13.4521","0.0002","90","","90","","90","","2872.2","0.06","297","2","297","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C30 H38 N4 O5 -","- C30 H38 N4 O5 -","- C120 H152 N16 O20 -","4","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0449","0.0347","","","0.0873","0.0931","","","","","","1.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104877","22.1154","0.0007","6.3963","0.0002","29.5771","0.0007","90","","95.266","0.0018","90","","4166.2","0.2","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H18 N2 O2 -","- C15 H18 N2 O2 -","- C180 H216 N24 O24 -","12","6","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.7107","MoKα","","0.1122","0.0656","","","0.1234","0.1441","","","","","","1.082","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104878","7.4277","0.0002","7.4388","0.0003","13.5369","0.0005","90.176","0.002","79.737","0.002","70.8","0.002","693.52","0.04","150","2","150","2","","","","","","","","4","P 1","P 1","1","","","","- C16 H20 N2 O2 -","- C16 H20 N2 O2 -","- C32 H40 N4 O4 -","2","2","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.7107","MoKα","","0.041","0.0394","","","0.0994","0.1008","","","","","","1.077","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104879","10.053","0.0003","10.8372","0.0002","13.3352","0.0005","90","","90","","90","","1452.82","0.07","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H20 N2 O2 -","- C16 H20 N2 O2 -","- C64 H80 N8 O8 -","4","1","SO5040","Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald","Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives","Acta Crystallographica Section B","2010","66","6","662","677","10.1107/S0108768110040243","","","0.71073","MoKα","","0.0413","0.0345","","","0.0792","0.0836","","","","","","1.063","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104880","8.9594","0.0001","8.9594","0.0001","9.5583","0.0001","90","","90","","120","","664.46","0.013","140","2","140","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0216","0.0195","","","0.0467","0.0481","","","","","","1.096","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104881","8.9649","0.0001","8.9649","0.0001","9.5685","0.0001","90","","90","","120","","665.986","0.013","170","2","170","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0226","0.0206","","","0.0492","0.0505","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104882","8.9696","0.0002","8.9696","0.0002","9.5842","0.0001","90","","90","","120","","667.78","0.02","200","2","200","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0245","0.0222","","","0.0564","0.0577","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104883","8.979","0.0001","8.979","0.0001","9.5973","0.0002","90","","90","","120","","670.094","0.018","230","2","230","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0255","0.0233","","","0.0594","0.0608","","","","","","1.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104884","8.9855","0.0002","8.9855","0.0002","9.6043","0.0001","90","","90","","120","","671.55","0.02","260","2","260","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0263","0.0238","","","0.0614","0.0631","","","","","","1.048","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104885","8.9929","0.0002","8.9929","0.0002","9.6101","0.0002","90","","90","","120","","673.07","0.03","290","2","290","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 N6 O4 S Zn -","- C6 H24 N6 O3.99996 S Zn -","- C12 H48 N12 O7.99992 S2 Zn2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0258","0.0233","","","0.0621","0.0635","","","","","","1.057","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104886","8.9387","0.0001","8.9387","0.0001","9.5766","0.0001","90","","90","","120","","662.66","0.013","190","2","190","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0241","0.0221","","","0.0547","0.0557","","","","","","1.108","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104887","8.9445","0.0001","8.9445","0.0001","9.5826","0.0001","90","","90","","120","","663.936","0.013","210","2","210","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0243","0.0219","","","0.0557","0.057","","","","","","1.091","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104888","8.9513","0.0001","8.9513","0.0001","9.5876","0.0001","90","","90","","120","","665.293","0.013","230","2","230","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0255","0.0233","","","0.0591","0.0603","","","","","","1.115","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104889","8.9572","0.0001","8.9572","0.0001","9.5926","0.0001","90","","90","","120","","666.517","0.013","250","2","250","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0266","0.0238","","","0.0587","0.0609","","","","","","1.097","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104890","8.9664","0.0001","8.9664","0.0001","9.5996","0.0001","90","","90","","120","","668.375","0.013","270","2","270","2","","","","","","","","6","P -3 1 c","-P 3 2c","163","","","","- C6 H24 Cu N6 O4 S -","- C6 H24 Cu N6 O3.99996 S -","- C12 H48 Cu2 N12 O7.99992 S2 -","2","0.166667","BK5101","Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin","Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate","Acta Crystallographica Section B","2011","67","1","53","62","10.1107/S0108768110054571","","","0.71073","MoKα","","0.0279","0.0252","","","0.0637","0.0651","","","","","","1.122","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104891","23.0354","0.0003","23.0354","0.0003","29.6005","0.0003","90","","90","","90","","15706.9","0.3","100","2","100","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C384 H512 Mn32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0422","0.0316","","","","0.0458","","","1.4695","","","1.4695","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104892","23.0473","0.0003","23.0473","0.0003","29.6521","0.0003","90","","90","","90","","15750.5","0.3","200","2","200","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C384 H512 Mn32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0443","0.0326","","","","0.0463","","","1.4507","","","1.4507","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104893","23.0645","0.0003","23.0645","0.0003","29.6897","0.0003","90","","90","","90","","15794.1","0.3","279","2","279","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C384 H512 Mn32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0454","0.0348","","","","0.0501","","","1.5603","","","1.5603","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104894","16.3271","0.0002","16.3271","0.0002","14.8304","0.0002","90","","90","","90","","3953.4","0.09","283","2","283","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C96 H128 Mn8 N64 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0644","0.0478","","","","0.0746","","","2.5912","","","2.5912","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104895","16.3615","0.0002","16.3615","0.0002","14.803","0.0002","90","","90","","90","","3962.74","0.09","295","2","295","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-manganese(ii)-di-vanadium","","- C12 H16 Mn N8 O6 V2 -","- C12 H16 Mn N8 O6 V2 -","- C96 H128 Mn8 N64 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0686","0.04","","","","0.0601","","","2.0553","","","2.0553","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104896","22.8606","0.0003","22.8606","0.0003","29.2658","0.0003","90","","90","","90","","15294.5","0.3","100","2","100","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-cobalt(ii)-di-vanadium","","- C12 H16 Co N8 O6 V2 -","- C12 H16 Co N8 O6 V2 -","- C384 H512 Co32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0449","0.035","","","","0.0561","","","","","","1.8449","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104897","22.8863","0.0003","22.8863","0.0003","29.27","0.0003","90","","90","","90","","15331.1","0.3","170","2","170","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-cobalt(ii)-di-vanadium","","- C12 H16 Co N8 O6 V2 -","- C12 H16 Co N8 O6 V2 -","- C384 H512 Co32 N256 O192 V64 -","32","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0501","0.0399","","","","0.0647","","","","","","2.0952","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104898","16.2544","0.0002","16.2544","0.0002","14.5532","0.0002","90","","90","","90","","3845.04","0.09","180","2","180","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-cobalt(ii)-di-vanadium","","- C12 H16 Co N8 O6 V2 -","- C12 H16 Co N8 O6 V2 -","- C96 H128 Co8 N64 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0447","0.032","","","","0.0495","","","","","","1.8045","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104899","16.2666","0.0003","16.2666","0.0003","14.6057","0.0002","90","","90","","90","","3864.7","0.11","295","2","295","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-cobalt(ii)-di-vanadium","","- C12 H16 Co N8 O6 V2 -","- C12 H16 Co N8 O6 V2 -","- C96 H128 Co8 N64 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0453","0.0333","","","","0.047","","","","","","1.5614","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104900","16.1379","0.0003","14.3657","0.0002","16.3422","0.0004","90","","90.1205","0.0009","90","","3788.64","0.13","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-nickel(ii)-di-vanadium","","- C12 H16 N8 Ni O6 V2 -","- C12 H16 N8 Ni O6 V2 -","- C96 H128 N64 Ni8 O48 V16 -","8","2","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0591","0.0389","","","","0.0529","","","","","","1.6677","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104901","16.1988","0.0002","16.1988","0.0002","14.5589","0.0002","90","","90","","90","","3820.27","0.08","295","2","295","2","","","","","","","","6","P 42/n :2","-P 4bc","86","","catena-tetrakis(imidazole)-tetrakis(μ~2~-oxo)-dioxo-nickel(ii)-di-vanadium","","- C12 H16 N8 Ni O6 V2 -","- C12 H16 N8 Ni O6 V2 -","- C96 H128 N64 Ni8 O48 V16 -","8","1","GW5007","Chainok, Kittipong; Haller, Kenneth J.; Rae, A. David; Willis, Anthony C.; Williams, Ian D.","Investigation of the structure and phase transitions of the polymeric inorganic‒organic hybrids: [<i>M</i>(Im)~4~V~2~O~6~]~{∞~}; <i>M</i> = Mn, Co, Ni, Im = imidazole","Acta Crystallographica Section B","2011","67","1","41","52","10.1107/S0108768110042941","","","0.71073","MoKα","","0.0444","0.0314","","","","0.0481","","","","","","1.6997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104902","8.737","0.001","4.852","0.001","30.16","0.001","90","","95.52","0.01","90","","1272.6","0.3","110","","110","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Quercetin monohydrate","2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate","","- C15 H12 O8 -","- C15 H12 O8 -","- C60 H48 O32 -","4","1","GW5011","Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian","Structural analysis and multipole modelling of quercetin monohydrate ‒ a quantitative and comparative study","Acta Crystallographica Section B","2011","67","1","63","78","10.1107/S0108768110041996","","","1.54184","CuKα","","0.04","0.0387","","","0.0541","0.0542","","","","","","2.19","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104903","8.737","0.001","4.852","0.001","30.16","0.001","90","","95.52","0.01","90","","1272.6","0.3","110","","110","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Quercetin monohydrate","2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate","","- C15 H12 O8 -","- C15 H12 O8 -","- C60 H48 O32 -","4","1","GW5011","Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian","Structural analysis and multipole modelling of quercetin monohydrate ‒ a quantitative and comparative study","Acta Crystallographica Section B","2011","67","1","63","78","10.1107/S0108768110041996","","","1.54184","CuKα","","0.022","0.0204","","","0.0273","0.0275","","","","","","1.109","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104904","8.737","0.001","4.852","0.001","30.16","0.001","90","","95.52","0.01","90","","1272.6","0.3","110","","110","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Quercetin monohydrate","2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate","","- C15 H12 O8 -","- C15 H12 O8 -","- C60 H48 O32 -","4","1","GW5011","Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian","Structural analysis and multipole modelling of quercetin monohydrate ‒ a quantitative and comparative study","Acta Crystallographica Section B","2011","67","1","63","78","10.1107/S0108768110041996","","","1.54184","CuKα","","0.0219","0.0203","","","0.0272","0.0274","","","","","","1.112","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104905","6.1328","0.0001","7.5151","0.0001","8.5801","0.0001","98.263","0.0007","104.622","0.0008","102.14","0.0008","365.895","0.009","300","","300","","","","","","","","","3","P -1","-P 1","2","aluminum orthophosphate","AlPO4","","- Al O4 P -","- Al O4 P -","- Al6 O24 P6 -","6","3","WH5011","Kanzaki, Masami; Xue, Xianyu; Reibstein, Sindy; Berryman, Eleanor; Namgung, Seonyi","Structures of two new high-pressure forms of AlPO~4~ by X-ray powder diffraction and NMR spectroscopy","Acta Crystallographica Section B","2011","67","1","30","40","10.1107/S0108768110051050","powder diffraction","","1.00036","synchrotron","","","","","","","","","","1.43","","","","","","","has coordinates","204122","2020-10-21","18:00:00",""
"2104906","6.13219","0.00006","14.3465","0.0001","8.5762","0.00009","90","","104.743","0.0005","90","","729.656","0.012","300","","300","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","aluminum orthophosphate","AlPO4","","- Al O4 P -","- Al O4 P -","- Al12 O48 P12 -","12","3","WH5011","Kanzaki, Masami; Xue, Xianyu; Reibstein, Sindy; Berryman, Eleanor; Namgung, Seonyi","Structures of two new high-pressure forms of AlPO~4~ by X-ray powder diffraction and NMR spectroscopy","Acta Crystallographica Section B","2011","67","1","30","40","10.1107/S0108768110051050","powder diffraction","","1.00036","synchrotron","","","","","","","","","","1.55","","","","","","","has coordinates,has Fobs","204122","2020-10-21","18:00:00",""
"2104907","5.907","0.003","5.907","0.003","22.57","0.01","90","","90","","120","","682","0.6","413","2","413","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- H13 N3 O8 S2 -","- H13.0002 N3 O7.9998 S2 -","- H39.0006 N9 O23.9994 S6 -","3","0.0833333","EB5009","Sohn, Yoo Jung; Sparta, Karine M.; Meven, Martin; Heger, Gernot","Disorder of (NH~4~)~3~H(SO~4~)~2~ in the high-temperature phase I","Acta Crystallographica Section B","2011","67","2","116","121","10.1107/S0108768111007269","","neutron","0.555","neutron","","0.2689","0.0556","","","0.0859","0.1091","","","","","","1.51","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104908","14.5882","0.0005","9.2584","0.0002","19.1532","0.0006","90","","93.26","0.003","90","","2582.71","0.13","200","2","200","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","chlorpropamide, β^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C80 H104 Cl8 N16 O24 S8 -","8","2","GP5041","Drebushchak, Tatiana N.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Solid-state transformations in the β-form of chlorpropamide on cooling to 100K","Acta Crystallographica Section B","2011","67","2","163","176","10.1107/S0108768111004290","","","0.71073","MoKα","","0.1224","0.0553","","","0.1373","0.1467","","","","","","0.75","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104909","28.4475","0.0012","9.2322","0.0003","19.2298","0.0007","90","","95.562","0.004","90","","5026.6","0.3","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","chlorpropamide, β^III^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C160 H208 Cl16 N32 O48 S16 -","16","4","GP5041","Drebushchak, Tatiana N.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Solid-state transformations in the β-form of chlorpropamide on cooling to 100K","Acta Crystallographica Section B","2011","67","2","163","176","10.1107/S0108768111004290","","","0.71073","MoKα","","0.1238","0.0533","","","0.1238","0.1388","","","","","","0.809","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104910","7.8123","0.0001","6.9384","0.0001","14.1179","0.0003","90","","96.727","0.001","90","","759.99","0.02","100","2","100","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","1","GW5010","Gryl, Marlena; Krawczuk-Pantula, Anna; Stadnicka, Katarzyna","Charge-density analysis in polymorphs of urea‒barbituric acid co-crystals","Acta Crystallographica Section B","2011","67","2","144","154","10.1107/S0108768111002412","","","0.71073","MoKα","","0.058","0.036","","","","0.029","","","","","","1.358","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104911","16.0474","0.0005","5.028","0.0002","10.3879","0.0003","90","","110.093","0.002","90","","787.15","0.05","100","2","100","2","","","","","","","synthesis as described","4","C 1 c 1","C -2yc","9","barbituric acid urea addition compound","2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound","","- C5 H8 N4 O4 -","- C5 H8 N4 O4 -","- C20 H32 N16 O16 -","4","1","GW5010","Gryl, Marlena; Krawczuk-Pantula, Anna; Stadnicka, Katarzyna","Charge-density analysis in polymorphs of urea‒barbituric acid co-crystals","Acta Crystallographica Section B","2011","67","2","144","154","10.1107/S0108768111002412","","","0.71073","MoKα","","0.056","0.038","","","","0.027","","","","","","1.036","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104912","16.182","0.002","16.518","0.002","17.876","0.002","90","","106.42","0.01","90","","4583.3","1","90","2","90","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0895","0.0422","","","0.0812","0.0948","","","","","","0.995","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104913","16.188","0.002","16.526","0.002","17.876","0.002","90","","106.41","0.01","90","","4587.4","1","100","2","100","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0904","0.0415","","","0.0791","0.0923","","","","","","1","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104914","16.194","0.002","16.533","0.002","17.878","0.002","90","","106.4","0.01","90","","4591.8","1","110","2","110","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0943","0.0422","","","0.0794","0.0938","","","","","","1.002","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104915","16.2","0.002","16.54","0.002","17.88","0.002","90","","106.39","0.01","90","","4596.2","1","120","2","120","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0961","0.0422","","","0.0797","0.0944","","","","","","0.995","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104916","16.208","0.002","16.55","0.002","17.882","0.002","90","","106.38","0.01","90","","4602","1","130","2","130","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0989","0.0423","","","0.0781","0.0929","","","","","","0.99","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104917","16.214","0.002","16.56","0.002","17.882","0.002","90","","106.36","0.01","90","","4607","1","140","2","140","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1049","0.0428","","","0.069","0.08","","","","","","1.109","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104918","16.222","0.002","16.571","0.002","17.882","0.002","90","","106.34","0.01","90","","4612.8","1","150","2","150","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1082","0.0438","","","0.083","0.1004","","","","","","0.987","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104919","16.23","0.002","16.584","0.002","17.88","0.002","90","","106.32","0.01","90","","4618.6","1","160","2","160","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1117","0.0446","","","0.0856","0.1043","","","","","","0.98","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104920","16.238","0.002","16.598","0.002","17.878","0.002","90","","106.28","0.01","90","","4625.2","1","170","2","170","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1183","0.044","","","0.0829","0.1023","","","","","","0.985","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104921","16.242","0.002","16.608","0.002","17.874","0.002","90","","106.26","0.01","90","","4628.6","1","175","2","175","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.123","0.045","","","0.0766","0.0921","","","","","","1.055","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104922","16.246","0.002","16.618","0.002","17.87","0.002","90","","106.24","0.01","90","","4632","1","180","2","180","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1264","0.0454","","","0.0858","0.1064","","","","","","0.972","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104923","16.25","0.002","16.631","0.002","17.866","0.002","90","","106.2","0.01","90","","4636.6","1","185","2","185","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1309","0.0448","","","0.0739","0.0895","","","","","","1.048","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104924","16.254","0.002","16.644","0.002","17.86","0.002","90","","106.17","0.01","90","","4640.6","1","190","2","190","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.1443","0.0497","","","0.1058","0.1466","","","","","","1.021","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104925","8.129","0.002","16.658","0.004","8.926","0.002","90","","106.13","0.01","90","","1161.1","0.5","195","2","195","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0691","0.0427","","","0.0833","0.0929","","","","","","1.028","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104926","8.13","0.002","16.666","0.004","8.925","0.002","90","","106.11","0.01","90","","1161.8","0.5","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0687","0.0417","","","0.083","0.0917","","","","","","1.04","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104927","8.134","0.002","16.675","0.004","8.926","0.002","90","","106.09","0.01","90","","1163.2","0.5","210","2","210","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0717","0.0419","","","0.0826","0.0928","","","","","","1.028","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104928","8.137","0.002","16.679","0.004","8.927","0.002","90","","106.08","0.01","90","","1164.1","0.5","220","2","220","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0731","0.0424","","","0.083","0.0932","","","","","","1.029","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104929","8.141","0.002","16.687","0.004","8.93","0.002","90","","106.07","0.01","90","","1165.7","0.5","233","2","233","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0742","0.0415","","","0.0811","0.0918","","","","","","1.027","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104930","8.145","0.002","16.688","0.004","8.932","0.002","90","","106.06","0.01","90","","1166.7","0.5","243","2","243","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0753","0.0427","","","0.085","0.0955","","","","","","1.033","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104931","8.15","0.002","16.693","0.004","8.935","0.002","90","","106.05","0.01","90","","1168.2","0.5","253","2","253","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0782","0.0425","","","0.0837","0.095","","","","","","1.018","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104932","8.158","0.002","16.699","0.004","8.941","0.002","90","","106.03","0.01","90","","1170.7","0.5","263","2","263","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0826","0.0431","","","0.085","0.0974","","","","","","1.006","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104933","8.167","0.002","16.703","0.004","8.948","0.002","90","","106.02","0.01","90","","1173.2","0.5","273","2","273","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0889","0.0446","","","0.0856","0.0988","","","","","","0.997","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104934","8.18","0.002","16.701","0.004","8.96","0.002","90","","105.96","0.01","90","","1176.9","0.5","295","2","295","2","","","","","","","","5","P 1 21 1","P 2yb","4","","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0365","0.0306","","","0.0719","0.0751","","","","","","1.03","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104935","8.1578","0.0001","16.6971","0.0002","8.9482","0.001","90","","106.05","0.0006","90","","1171.34","0.13","250","2","250","2","","","","","","","","5","P 1 21 1","P 2yb","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C20 H68 N4 Ni2 O36 -","2","1","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0346","0.0293","","","0.0683","0.0711","","","","","","1.038","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104936","16.2526","0.0002","16.6254","0.0002","17.8851","0.0002","90","","106.233","0.001","90","","4640","0.1","185","1","185","1","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0547","0.0333","","","0.0721","0.0799","","","","","","1.049","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104937","16.2401","0.0002","16.6007","0.0002","17.8912","0.0002","90","","106.295","0.001","90","","4629.66","0.1","170","1","170","1","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0472","0.0306","","","0.0662","0.0723","","","","","","1.033","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104938","16.2238","0.0002","16.5763","0.0002","17.8917","0.0002","90","","106.344","0.001","90","","4617.18","0.1","150","0.2","150","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0434","0.0297","","","0.0628","0.068","","","","","","1.043","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104939","16.1879","0.0002","16.5322","0.0002","17.8839","0.0002","90","","106.413","0.001","90","","4591.08","0.1","100","0.2","100","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","hexaquanickel(II) nitrate (15-crown-5) monohydrate","hexaaquanickel(II) nitrate (15-crown-5) monohydrate","","- C10 H34 N2 Ni O18 -","- C10 H34 N2 Ni O18 -","- C80 H272 N16 Ni8 O144 -","8","","HW5014","Siegler, Maxime A.; Parkin, Sean; Angel, Ross J.; Brock, Carolyn Pratt","Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory","Acta Crystallographica Section B","2011","67","2","130","143","10.1107/S010876811100526X","","","0.71073","MoKα","","0.0354","0.0269","","","0.0578","0.0612","","","","","","1.032","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104940","7.4634","0.0002","22.0476","0.001","19.6139","0.0009","90","","90","","90","","3227.5","0.2","375","2","375","2","","","","","","","","5","C m c a","-C 2ac 2","64","","","","- C12 H40 Cd3 Cl10 N4 -","- C12 H39 Cd3 Cl10 N4 -","- C48 H156 Cd12 Cl40 N16 -","4","","KD5047","Gagor, Anna; Waśkowska, Alicja; Czapla, Zbigniew; Dacko, Slawomir","Structural phase transitions in tetra(isopropylammonium) decachlorotricadmate(II), [(CH~3~)~2~CHNH~3~]~4~Cd~3~Cl~10~, crystal with a two-dimensional cadmium(II) halide network","Acta Crystallographica Section B","2011","67","2","122","129","10.1107/S0108768110054583","","","0.71073","MoKα","","0.0487","0.0248","","","0.049","0.0539","","","","","","0.899","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104941","7.4298","0.0005","22.0791","0.0005","19.4442","0.0006","90","","90","","90","","3189.7","0.2","320","2","320","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H40 Cd3 Cl10 N4 -","- C12 H40.004 Cd3 Cl10 N4 -","- C48 H160.016 Cd12 Cl40 N16 -","4","0.5","KD5047","Gagor, Anna; Waśkowska, Alicja; Czapla, Zbigniew; Dacko, Slawomir","Structural phase transitions in tetra(isopropylammonium) decachlorotricadmate(II), [(CH~3~)~2~CHNH~3~]~4~Cd~3~Cl~10~, crystal with a two-dimensional cadmium(II) halide network","Acta Crystallographica Section B","2011","67","2","122","129","10.1107/S0108768110054583","","","0.71073","MoKα","","0.0325","0.024","","","0.0594","0.0615","","","","","","1.007","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104942","7.3918","0.0002","22.0135","0.0007","19.3938","0.0005","90","","90","","90","","3155.75","0.15","275","2","275","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H40 Cd3 Cl10 N4 -","- C12 H40 Cd3 Cl10 N4 -","- C48 H160 Cd12 Cl40 N16 -","4","1","KD5047","Gagor, Anna; Waśkowska, Alicja; Czapla, Zbigniew; Dacko, Slawomir","Structural phase transitions in tetra(isopropylammonium) decachlorotricadmate(II), [(CH~3~)~2~CHNH~3~]~4~Cd~3~Cl~10~, crystal with a two-dimensional cadmium(II) halide network","Acta Crystallographica Section B","2011","67","2","122","129","10.1107/S0108768110054583","","","0.71073","MoKα","","0.0434","0.0283","","","0.0448","0.0473","","","","","","0.825","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104943","14.717","0.0003","7.76462","0.00017","6.22813","0.00016","90","","101.015","0.0015","90","","698.59","0.03","123","2","123","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","ethyl-<i>tert</i>-butyl ether","2-ethoxy-2-methylpropane","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","0.5","OG5046","Hammer, Sonja M.; Alig, Edith; Fink, Lothar; Schmidt, Martin U.","Predicted and experimental crystal structures of ethyl-<i>tert</i>-butyl ether","Acta Crystallographica Section B","2011","67","2","155","162","10.1107/S0108768111001169","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","2.714","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104944","6.0341","0.0001","30.9087","0.0005","11.7024","0.0002","90","","103.366","0.001","90","","2123.45","0.06","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","bis(cyclohexanecarboxylic acid)(hexamethylenetetramine)","","- C20 H36 N4 O4 -","- C20 H36 N4 O4 -","- C80 H144 N16 O16 -","4","1","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0698","0.0502","","","0.1244","0.1366","","","","","","1.029","","","","has coordinates,has Fobs","211413","2020-10-21","18:00:00",""
"2104945","6.1529","0.0001","26.9424","0.0006","11.8758","0.0003","90","","100.553","0.001","90","","1935.4","0.07","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","bis(para-flourobenzoic acid).(hexamethylenetetramine)","","- C20 H22 F2 N4 O4 -","- C20 H22 F2 N4 O4 -","- C80 H88 F8 N16 O16 -","4","1","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0443","0.0379","","","0.095","0.0998","","","","","","1.013","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104946","6.1754","0.0018","28.234","0.007","12.154","0.003","90","","99.869","0.015","90","","2087.8","1","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","bis(toluidine carboxylic acid).(hexamethylenetetramine)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C88 H112 N16 O16 -","4","1","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.1952","0.1209","","","0.3241","0.3664","","","","","","1.099","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104947","30.803","0.0006","9.6904","0.0002","7.3655","0.0001","90","","90","","90","","2198.55","0.07","173","2","173","2","","","","","","","","4","C m c 21","C 2c -2","36","","bis(cinnamic acid).(hexamethylenetetramine)","","- C24 H28 N4 O4 -","- C24 H28 N4 O4 -","- C96 H112 N16 O16 -","4","0.5","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0327","0.0311","","","0.0828","0.0844","","","","","","1.072","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104948","12.0807","0.0004","7.473","0.0002","25.0633","0.0007","90","","98.909","0.001","90","","2235.39","0.11","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","bis(4-nitrobenzoic acid).(hexamethylenetetramine) dihydrate","","- C20 H26 N6 O10 -","- C20 H26 N6 O10 -","- C80 H104 N24 O40 -","4","0.5","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0417","0.0358","","","0.1042","0.1097","","","","","","1.014","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104949","5.9169","0.0004","21.6383","0.0015","6.1135","0.0004","90","","108.028","0.001","90","","744.29","0.09","173","2","173","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","(cis-cyclohexane-1,4-dicarboxylic acid).(hexamethylenetetramine)","","- C14 H24 N4 O4 -","- C14 H24 N4 O4 -","- C28 H48 N8 O8 -","2","0.5","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0417","0.0383","","","0.0982","0.1007","","","","","","1.135","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104950","23.7999","0.0004","44.9245","0.0008","5.7804","0.0001","90","","90","","90","","6180.4","0.19","173","2","173","2","","","","","","","","4","F d d 2","F 2 -2d","43","","(trans-cyclohexane-1,4-dicarboxylic acid).(hexamethylenetetramine)","","- C14 H24 N4 O4 -","- C14 H24 N4 O4 -","- C224 H384 N64 O64 -","16","1","SO5048","Lemmerer, Andreas","Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature","Acta Crystallographica Section B","2011","67","2","177","192","10.1107/S0108768111004964","","","0.71073","MoKα","","0.0364","0.0332","","","0.0957","0.0988","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104951","5.30756","0.00008","5.30756","0.00008","6.80615","0.00004","90","","90","","120","","166.044","0.004","293","","293","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","Rubidium sulfide","","","- Rb2 S -","- Rb2 S -","- Rb4 S2 -","2","0.0833333","WH5012","Santamaria-Perez, David; Vegas, Angel; Muehle, Claus; Jansen, Martin","High-pressure experimental study on Rb~2~S: antifluorite to Ni~2~In-type phase transitions","Acta Crystallographica Section B","2011","67","2","109","115","10.1107/S010876811005370X","powder diffraction","","","MoKα","","","","","","","","","","2.2846","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104952","8.167","0.01","5.101","0.006","9.957","0.011","90","","90","","90","","414.8","0.8","293","","293","","","","","","","","","2","P n m a","-P 2ac 2n","62","Rubidium sulfide","","","- Rb2 S -","- Rb2 S -","- Rb8 S4 -","4","0.5","WH5012","Santamaria-Perez, David; Vegas, Angel; Muehle, Claus; Jansen, Martin","High-pressure experimental study on Rb~2~S: antifluorite to Ni~2~In-type phase transitions","Acta Crystallographica Section B","2011","67","2","109","115","10.1107/S010876811005370X","powder diffraction","","","MoKα","","","","","","","","","","2.1646","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104953","10.186","0.0003","8.4277","0.0002","11.6457","0.0003","90","","109.591","0.002","90","","941.85","0.04","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.71073","MoKα","","0.0715","0.055","","0.0587","0.0514","0.0514","","","","","","1.1125","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104954","9.9825","0.0011","7.8892","0.0015","11.4879","0.0009","90","","109.78","0.006","90","","851.3","0.2","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0674","0.0446","","0.0614","0.0438","0.0438","","","","","","1.0086","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104955","9.9021","0.0014","7.6543","0.0018","11.4225","0.0011","90","","109.86","0.009","90","","814.3","0.2","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.068","0.0436","","0.0588","0.047","0.047","","","","","","1.036","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104956","9.8354","0.0013","7.4567","0.0019","11.3543","0.0012","90","","109.939","0.008","90","","782.8","0.2","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0655","0.042","","0.0664","0.0429","0.0429","","","","","","1.0406","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104957","9.7854","0.0007","7.2988","0.0011","11.3074","0.0007","90","","110.028","0.004","90","","758.75","0.14","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0587","0.0424","","0.0553","0.0442","0.0442","","","","","","1.0722","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104958","9.7527","0.0009","7.2058","0.0015","11.2786","0.0009","90","","110.132","0.006","90","","744.19","0.18","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0624","0.0409","","0.0752","0.0465","0.0465","","","","","","1.081","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104959","9.7286","0.001","7.1123","0.0017","11.2468","0.0011","90","","110.186","0.007","90","","730.4","0.2","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0595","0.0407","","0.0388","0.0292","0.0292","","","","","","1.0955","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104960","9.7119","0.0014","7.041","0.002","11.2282","0.0018","90","","110.229","0.01","90","","720.4","0.3","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bianthrone","","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","GW5012","Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon","The effect of pressure on the crystal structure of bianthrone","Acta Crystallographica Section B","2011","67","3","226","237","10.1107/S0108768111009657","","","0.4792","synchrotron","","0.0847","0.0512","","0.0622","0.039","0.039","","","","","","1.091","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104961","10.3653","0.0007","11.7998","0.0007","11.0749","0.0007","90","","110.217","0.006","90","","1271.1","0.15","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","bis-tetrathiafulvalene p-bromanil","","","- C18 H8 Br4 O2 S8 -","- C18 H8 Br4 O2 S8 -","- C36 H16 Br8 O4 S16 -","2","0.5","GW5013","García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude","Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA","Acta Crystallographica Section B","2011","67","3","244","249","10.1107/S0108768111015801","","","0.71073","MoKα","","0.0568","0.0384","","","0.0971","0.1048","","","","","","0.992","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104962","10.2781","0.0009","11.5982","0.0008","11.0418","0.0009","90","","110.434","0.008","90","","1233.44","0.18","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","bis-tetrathiafulvalene p-bromanil","","","- C18 H8 Br4 O2 S8 -","- C18 H8 Br4 O2 S8 -","- C36 H16 Br8 O4 S16 -","2","0.5","GW5013","García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude","Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA","Acta Crystallographica Section B","2011","67","3","244","249","10.1107/S0108768111015801","","","0.71073","MoKα","","0.0334","0.033","","","0.0826","0.0831","","","","","","1.124","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104963","10.2507","0.0006","11.5276","0.0009","10.9799","0.0009","90","","110.446","0.007","90","","1215.71","0.16","25","2","25","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","bis-tetrathiafulvalene p-bromanil","","","- C18 H8 Br4 O2 S8 -","- C18 H8 Br4 O2 S8 -","- C36 H16 Br8 O4 S16 -","2","0.5","GW5013","García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude","Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA","Acta Crystallographica Section B","2011","67","3","244","249","10.1107/S0108768111015801","","","0.71073","MoKα","","0.0265","0.0251","","","0.0662","0.067","","","","","","1.101","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104964","21.555","0.007","3.7583","0.0009","11.926","0.005","90","","136.14","0.02","90","","669.4","0.5","","","295","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Na O3 Ti1.25 -","- Na0.5 O4.5 Ti1.5 -","- Na4 O36 Ti12 -","8","1","KD5050","Andrusenko, Iryna; Mugnaioli, Enrico; Gorelik, Tatiana E.; Koll, Dominik; Panthöfer, Martin; Tremel, Wolfgang; Kolb, Ute","Structure analysis of titanate nanorods by automated electron diffraction tomography","Acta Crystallographica Section B","2011","67","3","218","225","10.1107/S0108768111014534","","","0.0197","electron","","0.2679","0.2665","","","0.5834","0.5921","","","","","","3.725","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104965","11.989","0.003","11.989","0.003","11.989","0.003","90","","90","","90","","1723.3","0.7","298","","298","","","","","","","","","3","I -4 3 d","I -4bd 2c 3","220","mayenite","","","- Al14 Ca12 O33 -","- Al14 Ca12 O33 -","- Al28 Ca24 O66 -","2","0.0416667","OG5045","Sakakura, Terutoshi; Tanaka, Kiyoaki; Takenaka, Yasuyuki; Matsuishi, Satoru; Hosono, Hideo; Kishimoto, Shunji","Determination of the local structure of a cage with an oxygen ion in Ca~12~Al~14~O~33~","Acta Crystallographica Section B","2011","67","3","193","204","10.1107/S0108768111005179","","","0.67954","synchrotron","","","0.0161","","","","0.024","","","","","","1.089","","","","has coordinates,has Fobs","190526","2020-10-21","18:00:00",""
"2104966","5.7913","0.0003","8.2458","0.0006","8.9223","0.001","116.823","0.008","104.589","0.009","91.602","0.005","362.99","0.06","90","0.1","90","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C16 H16 N4 O4 -","2","1","PI5008","Zarychta, Bartosz; Zaleski, Jacek; Kyzioł, Janusz; Daszkiewicz, Zdzisław; Jelsch, Christian","Charge-density analysis of 1-nitroindoline: refinement quality using free <i>R</i> factors and restraints","Acta Crystallographica Section B","2011","67","3","250","262","10.1107/S0108768111013140","","","0.71073","MoKα","","0.025","0.0211","","","0.023","0.0237","","","","","","0.958","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104967","9.517","0.003","10.723","0.003","32.993","0.008","90","","96.029","0.006","90","","3348.3","1.6","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H24 N3 O3 P -","- C15 H24 N3 O3 P -","- C120 H192 N24 O24 P8 -","8","2","SO5046","Gholivand, Khodayar; Mahzouni, Hamid Reza","Solid-state and gas-phase structures of two conformers of <i>N</i>-(4-methylphenyl)-<i>N</i>',<i>N</i>''-bis(morpholinyl) phosphoric triamide; insights from X-ray crystallography and DFT calculations","Acta Crystallographica Section B","2011","67","3","238","243","10.1107/S0108768111010470","","","0.71073","MoKα","","0.1087","0.0514","","","0.1013","0.1191","","","","","","0.868","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104968","22.8118","0.0008","19.2667","0.0007","17.3077","0.0006","90","","96.176","0.003","90","","7562.7","0.5","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C84 H106 B2 Co2 N4 O10 -","- C84 H106 B2 Co2 N4 O10 -","- C336 H424 B8 Co8 N16 O40 -","4","0.5","GW5014","Deutsch, Maxime; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Sakiyama, Hiroshi; Tone, Katsuya; Souhassou, Mohamed","<i>d</i>-Orbital orientation in a dimer cobalt complex: link to magnetic properties?","Acta Crystallographica Section B","2011","67","4","324","332","10.1107/S0108768111022671","","","0.7107","MoKα","","","0.0246","","","","0.0346","","","","","","1.73","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104969","13.0745","0.0002","12.9669","0.0002","13.6824","0.0003","90","","90","","90","","2319.66","0.07","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","bis(mu~2~-2-(dimethylamino)ethoxo-N,O,O)-di(phenolyato-O)-di-tin(II)","","- C20 H30 N2 O4 Sn2 -","- C20 H30 N2 O4 Sn2 -","- C80 H120 N8 O16 Sn8 -","4","0.5","GW5015","Korlyukov, Alexander A.; Khrustalev, Victor N.; Vologzhanina, Anna V.; Lyssenko, Konstantin A.; Nechaev, Mikhail. S.; Antipin, Mikhail Yu.","Bis(μ^2^-2-(dimethylamino)ethoxo-<i>N</i>,<i>O</i>,<i>O</i>)-di(phenolato-<i>O</i>)ditin(II): a high-resolution single-crystal X-ray diffraction and quantum chemical study","Acta Crystallographica Section B","2011","67","4","315","323","10.1107/S0108768111022695","","","0.71073","MoKα","","0.0472","0.0229","","","0.047","0.0921","","","","","","1.004","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104970","11.0299","0.0002","10.0921","0.0002","18.6365","0.0003","90","","97.238","0.002","90","","2057.99","0.07","100","","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","GW5016","Paul, Agnieszka; Kubicki, Maciej; Jelsch, Christian; Durand, Pierrick; Lecomte, Claude","<i>R</i>-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with <i>Z</i>' = 2","Acta Crystallographica Section B","2011","67","4","365","378","10.1107/S0108768111022683","","","0.71073","MoKα","","0.0298","0.0297","","","0.0252","0.0253","","","","","","1.069","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104971","9.4763","0.0006","5.8288","0.0004","11.0764","0.0007","90","","112.853","0.001","90","","563.79","0.06","183","2","183","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","ethyl chlorothioformate","","- C3 H5 Cl O S -","- C3 H5 Cl O S -","- C12 H20 Cl4 O4 S4 -","4","1","PS5011","Rodríguez Pirani, Lucas; Erben, Mauricio F.; Boese, Roland; Pozzi, C. Gustavo; Fantoni, Adolfo C.; Della Védova, Carlos O.","Conformational preference of chlorothioformate species: molecular structure of ethyl chlorothioformate, ClC(O)SCH~2~CH~3~, in the solid phase and NBO analysis","Acta Crystallographica Section B","2011","67","4","350","356","10.1107/S0108768111017575","","","0.71073","MoKα","","0.0194","0.0183","","","0.0491","0.0497","","","","","","1.072","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104972","14.1681","0.0002","14.1681","0.0002","13.4241","0.0002","90","","90","","120","","2333.67","0.06","296","2","296","2","101.3","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- Ca H1.25 O4.625 Se -","- Ca H1.25 O4.625 Se -","- Ca24 H30 O111 Se24 -","24","4","SN5102","Fritz, Susanne; Schmidt, Horst; Paschke, Iris; Magdysyuk, Oxana V.; Dinnebier, Robert E.; Freyer, Daniela; Voigt, Wolfgang","CaSeO~4~·0.625H~2~O ‒ water channel occupation in a bassanite related structure","Acta Crystallographica Section B","2011","67","4","293","301","10.1107/S0108768111018544","","","0.71073","MoKα","","0.0514","0.0329","","","0.0683","0.0738","","","","","","1.055","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104973","14.1035","0.0007","14.1035","0.0007","13.3622","0.001","90","","90","","120","","2301.8","0.2","100","2","100","2","101.3","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- Ca H1.25 O4.625 Se -","- Ca H1.25 O4.625 Se -","- Ca24 H30 O111 Se24 -","24","4","SN5102","Fritz, Susanne; Schmidt, Horst; Paschke, Iris; Magdysyuk, Oxana V.; Dinnebier, Robert E.; Freyer, Daniela; Voigt, Wolfgang","CaSeO~4~·0.625H~2~O ‒ water channel occupation in a bassanite related structure","Acta Crystallographica Section B","2011","67","4","293","301","10.1107/S0108768111018544","","","0.71073","MoKα","","0.0433","0.0327","","","0.0791","0.0817","","","","","","1.178","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104974","3.7888","0.0003","13.7784","0.0015","13.0368","0.0015","90","","90.979","0.005","90","","680.47","0.12","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,3-dichlorobenzaldehyde","","","- C7 H4 Cl2 O -","- C7 H4 Cl2 O -","- C28 H16 Cl8 O4 -","4","1","GP5044","Solanko, Katarzyna A.; Bond, Andrew D.","Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers","Acta Crystallographica Section B","2011","67","5","437","445","10.1107/S0108768111035786","","","0.71073","MoKα","","0.0479","0.0381","","","0.0892","0.0927","","","","","","1.127","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104975","3.815","0.0005","7.829","0.0011","17.895","0.003","89.091","0.005","85.728","0.005","81.115","0.005","526.6","0.13","120","2","120","2","","","","","","","","4","P -1","-P 1","2","2,5-dichlorobenzaldehyde","","","- C7 H4 Cl2 O -","- C7 H4 Cl2 O -","- C21 H12 Cl6 O3 -","3","1.5","GP5044","Solanko, Katarzyna A.; Bond, Andrew D.","Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers","Acta Crystallographica Section B","2011","67","5","437","445","10.1107/S0108768111035786","","","0.71073","MoKα","","0.0631","0.0367","","","0.0754","0.0806","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104976","3.8094","0.0003","14.8887","0.0013","6.2014","0.0005","90","","91.849","0.004","90","","351.54","0.05","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","3,4-dichlorobenzaldehyde","","","- C7 H4 Cl2 O -","- C7 H4 Cl2 O -","- C14 H8 Cl4 O2 -","2","1","GP5044","Solanko, Katarzyna A.; Bond, Andrew D.","Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers","Acta Crystallographica Section B","2011","67","5","437","445","10.1107/S0108768111035786","","","0.71073","MoKα","","0.0262","0.024","","","0.0547","0.0553","","","","","","1.086","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104977","3.7785","0.0005","31.353","0.005","12.058","0.002","90","","91.546","0.006","90","","1428","0.4","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","3,5-dichlorobenzaldehyde","","","- C7 H4 Cl2 O -","- C7 H4 Cl2 O -","- C56 H32 Cl16 O8 -","8","2","GP5044","Solanko, Katarzyna A.; Bond, Andrew D.","Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers","Acta Crystallographica Section B","2011","67","5","437","445","10.1107/S0108768111035786","","","0.71073","MoKα","","0.0911","0.0457","","","0.0877","0.0981","","","","","","1.02","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104978","6.5525","0.0003","6.8444","0.0003","9.5265","0.0002","71.798","0.002","85.988","0.002","89.219","0.002","404.86","0.03","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H4 S2 Tl2 -","- C3 H2 S Tl -","- C12 H8 S4 Tl4 -","4","2","HW5016","Stone, Kevin H.; Turner, Dayna L.; Singh, Mayank Pratap; Vaid, Thomas P.; Stephens, Peter W.","Hidden superlattice in Tl~2~(SC~6~H~4~S) and Tl~2~(SeC~6~H~4~Se) solved from powder X-ray diffraction","Acta Crystallographica Section B","2011","67","5","409","415","10.1107/S0108768111030692","powder diffraction","","0.698163","synchrotron","","","","","","","","","","1.218","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104979","6.67438","0.00008","6.84998","0.00008","9.82649","0.0001","72.513","0.002","84.79","0.002","88.659","0.003","426.725","0.01","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H4 Se2 Tl2 -","- C3 H2 Se Tl -","- C12 H8 Se4 Tl4 -","4","2","HW5016","Stone, Kevin H.; Turner, Dayna L.; Singh, Mayank Pratap; Vaid, Thomas P.; Stephens, Peter W.","Hidden superlattice in Tl~2~(SC~6~H~4~S) and Tl~2~(SeC~6~H~4~Se) solved from powder X-ray diffraction","Acta Crystallographica Section B","2011","67","5","409","415","10.1107/S0108768111030692","powder diffraction","","0.699855","synchrotron","","","","","","","","","","2.785","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104980","20.403","0.013","5.601","0.002","7.274","0.006","90","","108.48","0.08","90","","788.4","0.9","85","2","85","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","calcium bis(hydrogen methylphosphonate)","","","- C2 H8 Ca O6 P2 -","- C2 H8 Ca O6 P2 -","- C8 H32 Ca4 O24 P8 -","4","0.5","SO5049","Mermer, Adrian; Starynowicz, Przemysław","Charge-density distribution in hydrogen methylphosphonates of calcium and lithium","Acta Crystallographica Section B","2011","67","5","399","408","10.1107/S0108768111030515","","","0.7107","MoKα","","0.025","0.012","","","","0.013","","","","","","1.456","","","","has coordinates,has Fobs","192332","2020-10-21","18:00:00",""
"2104981","9.267","0.005","4.604","0.002","9.384","0.003","90","","96.12","0.04","90","","398.1","0.3","85","2","85","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","lithium hydrogen methylphosphonate","","","- C H4 Li O3 P -","- C H4 Li O3 P -","- C4 H16 Li4 O12 P4 -","4","1","SO5049","Mermer, Adrian; Starynowicz, Przemysław","Charge-density distribution in hydrogen methylphosphonates of calcium and lithium","Acta Crystallographica Section B","2011","67","5","399","408","10.1107/S0108768111030515","","","0.7107","MoKα","","0.031","0.015","","","","0.015","","","","","","1.47","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104982","9.239","0.002","11.647","0.002","11.803","0.002","117.25","0.03","96.37","0.03","106.63","0.03","1037.3","0.6","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C46 H44 F10 O4 Ta2 -","- C46 H44 F10 O4 Ta2 -","- C46 H44 F10 O4 Ta2 -","1","0.5","ZB5019","Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.","Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol","Acta Crystallographica Section B","2011","67","5","416","424","10.1107/S0108768111029259","","","0.71073","MoKα","","0.0782","0.0727","","0.189","","0.1824","","","1.022","","","1.049","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2104983","9.083","0.002","16.216","0.003","16.872","0.003","90","","99.76","0.03","90","","2449.1","0.9","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H46 N Ta -","- C24 H46 N Ta -","- C96 H184 N4 Ta4 -","4","1","ZB5019","Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.","Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol","Acta Crystallographica Section B","2011","67","5","416","424","10.1107/S0108768111029259","","","0.71073","MoKα","","0.0695","0.0382","","","0.0568","0.0636","","","","","","1.029","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104984","8.341","0.002","26.389","0.005","15.145","0.003","90","","90","","90","","3333.6","1.2","150","2","150","2","","","","","","","","5","P b c m","-P 2c 2b","57","","","","- C34 H15 F20 O4 Ta -","- C34 H15 F20 O4 Ta -","- C136 H60 F80 O16 Ta4 -","4","0.5","ZB5019","Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.","Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol","Acta Crystallographica Section B","2011","67","5","416","424","10.1107/S0108768111029259","","","0.71073","MoKα","","0.0813","0.0451","","","0.0888","0.1006","","","","","","1.013","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104985","12.793","0.002","15.242","0.002","25.708","0.003","90","","100.178","0.005","90","","4933.9","1.2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C51 H38 F20 O6 Ta2 -","- C51 H38 F20 O6 Ta2 -","- C204 H152 F80 O24 Ta8 -","4","1","ZB5019","Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.","Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol","Acta Crystallographica Section B","2011","67","5","416","424","10.1107/S0108768111029259","","","0.71073","MoKα","","0.0753","0.0625","","","0.0907","0.0936","","","","","","2.263","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2104986","7.061","0.005","24.489","0.015","13.93","0.009","90","","103.481","0.008","90","","2342","3","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","LD 425","","","- C13 H14 N2 O3 -","- C13 H14 N2 O3 -","- C104 H112 N16 O24 -","8","2","BK5105","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia","Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473","Acta Crystallographica Section B","2011","67","6","560","568","10.1107/S0108768111037311","","","0.71073","MoKα","","0.0768","0.0624","","","0.1447","0.1581","","","","","","1.131","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104987","8.9941","0.0005","11.2954","0.0006","14.3536","0.0009","90","","102.537","0.003","90","","1423.44","0.14","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","LD 489","","","- C15 H15 F3 N2 O2 -","- C15 H15 F3 N2 O2 -","- C60 H60 F12 N8 O8 -","4","1","BK5105","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia","Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473","Acta Crystallographica Section B","2011","67","6","560","568","10.1107/S0108768111037311","","","0.71073","MoKα","","0.0758","0.0476","","","0.1131","0.1271","","","","","","1.039","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104988","12.1853","0.0005","12.2242","0.0004","10.6361","0.0003","90","","93.4529","0.0011","90","","1581.43","0.09","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","LD 473","","","- C17 H19 F3 N2 O -","- C17 H19 F3 N2 O -","- C68 H76 F12 N8 O4 -","4","1","BK5105","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia","Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473","Acta Crystallographica Section B","2011","67","6","560","568","10.1107/S0108768111037311","","","0.71073","MoKα","","0.0977","0.0482","","","0.1038","0.123","","","","","","0.996","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2104989","8.9378","0.0002","8.9378","0.0002","8.9378","0.0002","90","","90","","90","","713.99","0.03","297","2","297","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","ammonium hexafluoroaluminate","ammonium hexafluoroaluminate","","- Al F6 H12 N3 -","- Al F6.06 H11.84 N3 -","- Al4 F24.24 H47.36 N12 -","4","0.0208333","BP5038","Udovenko, Anatoly A.; Laptash, Natalia M.","Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~","Acta Crystallographica Section B","2011","67","6","447","454","10.1107/S0108768111044867","","","0.71073","MoKα","","0.0281","0.0277","","","0.0762","0.0768","","","","","","1.088","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104990","9.1144","0.0006","9.1144","0.0006","9.1144","0.0006","90","","90","","90","","757.15","0.09","297","2","297","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","ammonium oxopentafluorotitanate","ammonium oxopentafluorotitanate","","- F5 H12 N3 O Ti -","- F5.1 H11.84 N3 O1.02 Ti1.02 -","- F20.4 H47.36 N12 O4.08 Ti4.08 -","4","0.0208333","BP5038","Udovenko, Anatoly A.; Laptash, Natalia M.","Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~","Acta Crystallographica Section B","2011","67","6","447","454","10.1107/S0108768111044867","","","0.71073","MoKα","","0.021","0.021","","","0.0625","0.0625","","","","","","1.161","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104991","8.9002","0.0001","8.9002","0.0001","8.9002","0.0001","90","","90","","90","","705.017","0.014","297","2","297","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","rubidium potassium oxopentafuorotitanate","rubidium potassium oxopentafuorotitanate","","- F5 K O Rb2 Ti -","- F4.92 K O0.96 Rb2 Ti -","- F19.68 K4 O3.84 Rb8 Ti4 -","4","0.0208333","BP5038","Udovenko, Anatoly A.; Laptash, Natalia M.","Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~","Acta Crystallographica Section B","2011","67","6","447","454","10.1107/S0108768111044867","","","0.71073","MoKα","","0.0311","0.0208","","","0.0726","0.073","","","","","","1.194","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104992","8.8879","0.0002","8.8879","0.0002","8.8879","0.0002","90","","90","","90","","702.1","0.03","218","2","218","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","rubidium potassium oxopentafuorotitanate","rubidium potassium oxopentafuorotitanate","","- F5 K O Rb2 Ti -","- F4.98 K O1.02 Rb2 Ti1.02 -","- F19.92 K4 O4.08 Rb8 Ti4.08 -","4","0.0208333","BP5038","Udovenko, Anatoly A.; Laptash, Natalia M.","Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~","Acta Crystallographica Section B","2011","67","6","447","454","10.1107/S0108768111044867","","","0.71073","MoKα","","0.0284","0.0229","","","0.061","0.061","","","","","","1.333","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104993","19.92","0.012","19.88","0.013","13.386","0.009","90","","90","","90","","5301","6","296","","296","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C5.38 H5.38 O24 Si12 -","- C5.397 H5.397 O24 Si12 -","- C43.176 H43.176 O192 Si96 -","8","1","DK5001","Kamiya, Natsumi; Iwama, Wataru; Kudo, Tomokazu; Nasuno, Tomomi; Fujiyama, Shinjiro; Nishi, Koji; Yokomori, Yoshinobu","Determining the structure of a benzene7.2-silicalite-1 zeolite using a single-crystal X-ray method","Acta Crystallographica Section B","2011","67","6","508","515","10.1107/S0108768111038560","","","0.71073","MoKα","","0.0568","0.0364","","","0.1193","0.1298","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104994","12.37","0.002","12.57","0.002","8.114","0.0001","90","","101.48","0.02","90","","1236.4","0.3","294","2","294","2","","","","","","","","5","I 1 2/m 1","-I 2y","12","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.25","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0689","0.0492","","","0.1207","0.1313","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104995","12.303","0.002","12.543","0.002","8.049","0.001","90","","100.65","0.02","90","","1220.7","0.3","250","1","250","1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0858","0.0443","","","0.1018","0.1192","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104996","31.013","0.005","12.56","0.002","56.246","0.007","90","","129.19","0.02","90","","16981","7","213","2","213","2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C280 H1008 N56 Ni28 O532 -","28","","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.2123","0.0601","","","0.1622","0.1875","","","","","","1.175","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2104997","30.632","0.003","12.594","0.001","55.955","0.005","90","","129.46","0.01","90","","16666","4","90","0.2","90","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C280 H1008 N56 Ni28 O532 -","28","","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.1297","0.0469","","","0.1247","0.1538","","","","","","1.232","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2104998","11.943","0.002","12.693","0.002","15.982","0.002","90","","101.56","0.02","90","","2373.6","0.6","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0627","0.038","","","0.0878","0.0978","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104999","11.955","0.002","12.692","0.002","15.988","0.002","90","","101.55","0.02","90","","2376.8","0.6","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0621","0.0377","","","0.0845","0.0937","","","","","","1.064","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105000","11.967","0.002","12.69","0.002","15.993","0.002","90","","101.55","0.02","90","","2379.5","0.6","110","2","110","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0651","0.0386","","","0.0887","0.0993","","","","","","1.069","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105001","11.981","0.002","12.688","0.002","15.999","0.002","90","","101.54","0.02","90","","2382.9","0.6","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0675","0.0393","","","0.0883","0.0992","","","","","","1.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105002","11.995","0.002","12.685","0.002","16.005","0.002","90","","101.52","0.02","90","","2386.2","0.6","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0668","0.0384","","","0.0873","0.0986","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105003","12.008","0.002","12.681","0.002","16.01","0.002","90","","101.5","0.02","90","","2389","0.6","140","2","140","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.072","0.0405","","","0.0936","0.1058","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105004","12.024","0.002","12.678","0.002","16.016","0.002","90","","101.47","0.02","90","","2392.7","0.6","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0734","0.0411","","","0.0938","0.1059","","","","","","1.058","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105005","12.041","0.002","12.673","0.002","16.022","0.002","90","","101.44","0.02","90","","2396.3","0.6","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0735","0.0399","","","0.0897","0.1017","","","","","","1.052","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105006","12.059","0.002","12.668","0.002","16.028","0.002","90","","101.4","0.02","90","","2400.2","0.6","170","2","170","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0784","0.042","","","0.0943","0.1075","","","","","","1.046","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105007","12.079","0.002","12.661","0.002","16.034","0.002","90","","101.36","0.02","90","","2404.1","0.6","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0815","0.0422","","","0.0966","0.1131","","","","","","1.028","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105008","12.1","0.002","12.652","0.002","16.04","0.002","90","","101.3","0.02","90","","2407.9","0.6","190","2","190","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0831","0.0419","","","0.0956","0.1111","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105009","12.112","0.002","12.647","0.002","16.043","0.002","90","","101.27","0.02","90","","2410.1","0.6","195","2","195","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0837","0.0438","","","0.1019","0.1177","","","","","","1.025","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105010","12.124","0.002","12.641","0.002","16.047","0.002","90","","101.23","0.02","90","","2412.3","0.6","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.087","0.0446","","","0.1047","0.1215","","","","","","1.012","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105011","12.137","0.002","12.635","0.002","16.05","0.002","90","","101.19","0.02","90","","2414.5","0.7","205","2","205","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C40 H144 N8 Ni4 O76 -","4","1","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.089","0.045","","","0.105","0.1225","","","","","","0.997","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105012","12.297","0.001","12.539","0.001","8.047","0.001","90","","100.66","0.01","90","","1219.4","0.2","253","2","253","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.081","0.0521","","","0.1302","0.1457","","","","","","1.074","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105013","12.319","0.001","12.54","0.001","8.062","0.001","90","","100.8","0.01","90","","1223.4","0.2","263","2","263","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.1025","0.0561","","","0.1446","0.1676","","","","","","1.087","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105014","12.295","0.001","12.542","0.001","8.046","0.001","90","","100.63","0.01","90","","1219.4","0.2","253","2","253","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0804","0.0521","","","0.1294","0.145","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105015","12.319","0.001","12.545","0.001","8.057","0.001","90","","100.76","0.01","90","","1223.3","0.2","263","2","263","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0834","0.0521","","","0.1309","0.1482","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105016","12.336","0.001","12.548","0.001","8.068","0.001","90","","100.9","0.01","90","","1226.3","0.2","273","2","273","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0906","0.0551","","","0.1466","0.1694","","","","","","1.081","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105017","12.349","0.001","12.549","0.001","8.082","0.001","90","","101.05","0.01","90","","1229.2","0.2","280","2","280","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.109","0.0629","","","0.1702","0.1995","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105018","12.35","0.001","12.554","0.001","8.093","0.001","90","","101.2","0.01","90","","1230.9","0.2","285","2","285","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.1091","0.0681","","","0.1908","0.2219","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105019","12.362","0.001","12.557","0.001","8.102","0.001","90","","101.36","0.01","90","","1233","0.2","290","2","290","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O19 -","- C20 H72 N4 Ni2 O38 -","2","0.5","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.1675","0.0893","","","0.259","0.3137","","","","","","1.007","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105020","12.37","0.002","12.57","0.002","8.114","0.001","90","","101.48","0.02","90","","1236.4","0.3","295","2","295","2","","","","","","","","5","I 1 2/m 1","-I 2y","12","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O18.5 -","- C20 H72 N4 Ni2 O37 -","2","0.25","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0888","0.0575","","","0.1472","0.1633","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105021","12.379","0.002","12.558","0.002","8.12","0.001","90","","101.68","0.02","90","","1236.2","0.3","303","2","303","2","","","","","","","","5","I 1 2/m 1","-I 2y","12","","hexaquanickel(II) nitrate (15-crown-5) dihydrate","","- C10 H36 N2 Ni O19 -","- C10 H36 N2 Ni O18.5 -","- C20 H72 N4 Ni2 O37 -","2","0.25","HW5018","Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K","Acta Crystallographica Section B","2011","67","6","486","498","10.1107/S0108768111045897","","","0.71073","MoKα","","0.0703","0.0501","","","0.133","0.1444","","","","","","1.072","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105022","11.581","0.004","4.2812","0.0015","15.282","0.005","90","","104.938","0.006","90","","732.1","0.4","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diethyl oxalate","","","- C6 H10 O4 -","- C6 H10 O4 -","- C24 H40 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0967","0.0494","","","0.1005","0.121","","","","","","1.071","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105023","11.734","0.004","4.3096","0.0015","15.276","0.005","90","","105.525","0.006","90","","744.3","0.4","170","","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diethyl oxalate","","","- C6 H10 O4 -","- C6 H10 O4 -","- C24 H40 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1098","0.0508","","","0.1022","0.1281","","","","","","1.061","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105024","3.9101","0.0019","11.907","0.005","6.221","0.003","90","","103.1","0.05","90","","282.1","0.2","323","","323","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1097","0.0515","","","0.1425","0.1621","","","","","","0.974","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105025","3.873","0.002","11.875","0.004","6.205","0.002","90","","103.37","0.04","90","","277.6","0.2","273","","273","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0924","0.0554","","","0.1423","0.1606","","","","","","1.034","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105026","3.851","0.002","11.84","0.006","6.227","0.003","90","","104.31","0.05","90","","275.1","0.2","200","","200","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0695","0.0557","","","0.145","0.1533","","","","","","1.089","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105027","3.8083","0.0015","11.742","0.004","6.1664","0.0018","90","","104.06","0.03","90","","267.48","0.16","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.063","0.0482","","","0.1178","0.1239","","","","","","1.129","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105028","3.7844","0.001","11.751","0.002","6.1753","0.0014","90","","104.59","0.02","90","","265.76","0.11","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Dimethyl oxalate","","","- C4 H6 O4 -","- C4 H6 O4 -","- C8 H12 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0616","0.0484","","","0.1202","0.1257","","","","","","1.169","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105029","4.3575","0.0012","9.949","0.003","11.384","0.003","90","","92.483","0.005","90","","493.1","0.2","210","","210","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diisopropyl oxalate","","","- C8 H14 O4 -","- C8 H14 O4 -","- C16 H28 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0585","0.0395","","","0.0879","0.1006","","","","","","1.079","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105030","4.2679","0.0017","9.947","0.004","11.272","0.005","90","","92.444","0.007","90","","478.1","0.3","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diisopropyl oxalate","","","- C8 H14 O4 -","- C8 H14 O4 -","- C16 H28 O8 -","2","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0648","0.0505","","","0.124","0.1327","","","","","","1.109","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105031","4.593","0.004","4.702","0.004","14.03","0.011","95.896","0.012","97.964","0.012","96.656","0.013","295.9","0.4","210","","210","","","","","","","","","3","P -1","-P 1","2","di-n-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C10 H18 O4 -","1","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1431","0.1148","","","0.2986","0.3195","","","","","","1.094","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105032","4.36","0.002","4.611","0.002","13.954","0.007","81.486","0.011","81.175","0.008","81.044","0.008","271.6","0.2","90","","90","","","","","","","","","3","P -1","-P 1","2","di-n-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C10 H18 O4 -","1","0.5","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1048","0.0954","","","0.2476","0.2515","","","","","","1.26","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105033","11.197","0.002","10.778","0.002","11.454","0.002","90","","119.23","0.03","90","","1206.3","0.5","250","","250","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.056","0.0476","","","0.1267","0.1333","","","","","","1.064","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105034","11.183","0.002","10.752","0.002","11.405","0.002","90","","118.95","0.03","90","","1200","0.5","225","","225","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0527","0.0459","","","0.1165","0.1222","","","","","","1.083","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105035","11.163","0.002","10.72","0.002","11.359","0.002","90","","118.75","0.03","90","","1191.7","0.5","200","","200","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0474","0.0412","","","0.1055","0.1107","","","","","","1.07","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105036","11.138","0.002","10.686","0.002","11.324","0.002","90","","118.61","0.03","90","","1183.2","0.5","175","","175","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0438","0.0388","","","0.0966","0.1004","","","","","","1.1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105037","11.12","0.002","10.65","0.002","11.277","0.002","90","","118.35","0.03","90","","1175.3","0.5","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.042","0.0378","","","0.0962","0.0991","","","","","","1.054","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105038","11.1","0.002","10.635","0.002","11.243","0.002","90","","118.22","0.03","90","","1169.5","0.5","125","","125","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Di-tert-butyl oxalate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C40 H72 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.0406","0.0368","","","0.0936","0.0968","","","","","","1.075","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105039","16.317","0.008","4.461","0.002","9.254","0.004","90","","95.045","0.007","90","","671","0.5","170","","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Methyl ethyl oxalate","","","- C5 H8 O4 -","- C5 H8 O4 -","- C20 H32 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1357","0.1084","","","0.2318","0.246","","","","","","1.254","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105040","16.321","0.008","4.425","0.002","9.127","0.004","90","","95.092","0.008","90","","656.6","0.5","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Methy lethyl oxalate","","","- C5 H8 O4 -","- C5 H8 O4 -","- C20 H32 O16 -","4","1","OG5050","Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.","Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding","Acta Crystallographica Section B","2011","67","6","525","534","10.1107/S0108768111037487","","","0.71073","MoKα","","0.1208","0.093","","","0.2596","0.2795","","","","","","1.299","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105041","13.869","0.0004","13.869","0.0004","12.7189","0.0001","90","","90","","120","","2118.7","0.09","296","2","296","2","101.3","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- Ca H1.25 O4.625 S -","- Ca H1.25 O4.625 S -","- Ca24 H30 O111 S24 -","24","4","SN5106","Schmidt, Horst; Paschke, Iris; Freyer, Daniela; Voigt, Wolfgang","Water channel structure of bassanite at high air humidity: crystal structure of CaSO~4~·0.625H~2~O","Acta Crystallographica Section B","2011","67","6","467","475","10.1107/S0108768111041759","","","0.71073","MoKα","","0.0608","0.0388","","","0.0955","0.1079","","","","","","1.029","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105042","17.518","0.0008","6.9291","0.0001","12.0344","0.0002","90","","133.655","0.004","90","","1056.89","0.09","293","2","296","2","","","","","","","Synthetic","4","C 1 2 1","C 2y","5","","","Bassanite","- Ca H O4.5 S -","- Ca H O4.5 S -","- Ca12 H12 O54 S12 -","12","3","SN5106","Schmidt, Horst; Paschke, Iris; Freyer, Daniela; Voigt, Wolfgang","Water channel structure of bassanite at high air humidity: crystal structure of CaSO~4~·0.625H~2~O","Acta Crystallographica Section B","2011","67","6","467","475","10.1107/S0108768111041759","","","0.71073","MoKα","","0.0577","0.0424","","","0.0883","0.0956","","","","","","0.973","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2105043","11.827","0.002","7.875","0.002","23.504","0.005","90","","90","","90","","2189.1","0.8","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-hydroxy-2-phenyl-2,3-dihydro-isoindol-1-one","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C112 H88 N8 O16 -","8","1","SN5107","Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter","Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions","Acta Crystallographica Section B","2011","67","6","569","581","10.1107/S0108768111041747","","","0.6","synchrotron","","0.032","0.024","","","","0.041","0.034","","","","","3.176","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105044","13.659","0.003","6.256","0.001","12.862","0.003","90","","107","0.03","90","","1051","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-hydroxy-6-phenyl-5,6-dihydro-pyrrolo[3,4-b]pyridin-7-one","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C52 H40 N8 O8 -","4","1","SN5107","Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter","Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions","Acta Crystallographica Section B","2011","67","6","569","581","10.1107/S0108768111041747","","","0.5","synchrotron","","0.021","0.019","","","","0.034","0.022","","","","","2.4","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105045","7.875","0.002","9.892","0.002","18.843","0.004","90","","90","","90","","1467.9","0.6","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(3S)-3-hydroxy-2,3-diphenyl-2,3-dihydro-pyrrolo[3,4-c]pyridine-1-one","","- C19 H14 N2 O2 -","- C19 H14 N2 O2 -","- C76 H56 N8 O8 -","4","1","SN5107","Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter","Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions","Acta Crystallographica Section B","2011","67","6","569","581","10.1107/S0108768111041747","","","0.6","synchrotron","","0.019","0.018","","","","0.033","0.039","","","","","2.529","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105046","5.351","0.0006","26.669","0.003","5.4914","0.0006","90","","90","","90","","783.65","0.15","298","","298","","","","","","","","","5","A m m a","-A 2a 2a","63","","","","- Ca4 Fe2 Mn0.5 O9 Ti0.5 -","- Ca4 Fe2.498 O9 Ti0.502 -","- Ca16 Fe9.992 O36 Ti2.008 -","4","0.25","SN5108","Krüger, H.; Stöber, S.; Welberry, T. R.; Withers, R. L.; Fitz Gerald, J. D.","Stacking faults and superstructures in a layered brownmillerite","Acta Crystallographica Section B","2011","67","6","476","485","10.1107/S0108768111042005","","","0.71073","MoKα","","0.0253","0.0231","","","0.033","0.0336","","","","","","2.61","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105047","7.0689","0.0002","8.5538","0.0002","13.0736","0.0003","90.4259","0.0009","105.118","0.0009","102.425","0.001","743.58","0.03","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C12 H15 N5 O8 -","- C12 H15 N5 O8 -","- C24 H30 N10 O16 -","2","1","SO5054","Şerb, Mihaela-Diana; Wang, Ruimin; Meven, Martin; Englert, Ulli","The whole range of hydrogen bonds in one crystal structure: neutron diffraction and charge-density studies of <i>N</i>,<i>N</i>-dimethylbiguanidinium bis(hydrogensquarate)","Acta Crystallographica Section B","2011","67","6","552","559","10.1107/S0108768111043138","","","0.71073","MoKα","","0.0824","0.0499","","","0.1004","0.1055","","","","","","1.065","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105048","6.503","0.001","6.418","0.001","16.416","0.003","90","","92.087","0.004","90","","684.7","0.2","290","2","290","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H10 N2 O2 -","- C6 H10 N2 O2 -","- C24 H40 N8 O8 -","4","1","ZB5018","Tilborg, Anaëlle; Jacquemin, Denis; Norberg, Bernadette; Perpète, Eric; Michaux, Catherine; Wouters, Johan","Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations","Acta Crystallographica Section B","2011","67","6","499","507","10.1107/S0108768111045113","","","1.54178","CuKα","","0.0358","0.0345","","","0.0977","0.0989","","","","","","1.062","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105049","4.386","0.004","4.386","0.004","18.738","0.018","90","","90","","120","","312.2","0.5","296","2","296","2","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Li0.63 Zn0.87 -","- Li0.625714 Zn0.873429 -","- Li8.76 Zn12.228 -","14","0.388889","BP5039","Pavlyuk, Volodymyr; Chumak, Ihor; Ehrenberg, Helmut","Polymorphism of Li~2~Zn~3~","Acta Crystallographica Section B","2012","68","1","34","39","10.1107/S0108768111053493","","","0.71073","MoKα","","0.0579","0.0281","","","0.0584","0.0764","","","","","","1.172","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105050","4.3528","0.0014","4.3528","0.0014","8.003","0.003","90","","90","","120","","131.32","0.08","296","2","296","2","","","","","","","","2","P -3 m 1","-P 3 2""","164","","","","- Li0.62 Zn0.87 -","- Li0.623333 Zn0.88 -","- Li3.74 Zn5.28 -","6","0.5","BP5039","Pavlyuk, Volodymyr; Chumak, Ihor; Ehrenberg, Helmut","Polymorphism of Li~2~Zn~3~","Acta Crystallographica Section B","2012","68","1","34","39","10.1107/S0108768111053493","","","0.71073","MoKα","","0.0805","0.0575","","","0.1271","0.1419","","","","","","1.266","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105051","24.917","0.003","5.506","0.001","14.242","0.002","90","","101.77","0.01","90","","1912.8","0.5","293","","293","","","","","","","","Baccu Locci mine, near Villaputzu, Sardinia, Italy","5","C 1 2/c 1","-C 2yc","15","","","Sarrabusite","- Cl4 Cu O12 Pb5 Se4 -","- Cl4 Cu O12 Pb5 Se4 -","- Cl16 Cu4 O48 Pb20 Se16 -","4","0.5","DK5002","Gemmi, Mauro; Campostrini, Italo; Demartin, Francesco; Gorelik, Tatiana E.; Gramaccioli, Carlo Maria","Structure of the new mineral sarrabusite, Pb~5~CuCl~4~(SeO~3~)~4~, solved by manual electron-diffraction tomography","Acta Crystallographica Section B","2012","68","1","15","23","10.1107/S010876811104688X","","","0.0251","electron","","0.3071","0.3069","","","0.4145","0.4145","","","","","","26.69","","","","has coordinates,has Fobs","288039","2023-12-05","14:52:25",""
"2105052","11.8237","0.0004","7.3971","0.0003","17.1526","0.0007","90","","90","","90","","1500.19","0.1","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C64 H72 N8 O16 -","8","1","EB5012","Chan, E. J.; Goossens, D. J.","Study of the single-crystal X-ray diffuse scattering in paracetamol polymorphs","Acta Crystallographica Section B","2012","68","1","80","88","10.1107/S0108768111046295","","","0.71073","MoKα","","0.0652","0.0399","","","0.1013","0.117","","","","","","1.023","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105053","4.338","0.0001","9.7036","0.0003","15.1253","0.0005","90","","95.793","0.003","90","","633.44","0.03","293","2","293","3","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H4 Br2 Cs2 O6 -","- C6 H4 Br2 Cs2 O6 -","- C12 H8 Br4 Cs4 O12 -","2","0.5","GP5046","Molčanov, Krešimir; Kojić-Prodić, Biserka","Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid","Acta Crystallographica Section B","2012","68","1","57","65","10.1107/S0108768111051159","","","1.54179","CuKα","","","0.0741","","","","0.2038","","","","","","1.049","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105054","3.8441","0.0002","9.4171","0.0004","15.1001","0.0006","90","","96.813","0.004","90","","542.77","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H4 Br2 K2 O6 -","- C6 H4 Br2 K2 O6 -","- C12 H8 Br4 K4 O12 -","2","0.5","GP5046","Molčanov, Krešimir; Kojić-Prodić, Biserka","Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid","Acta Crystallographica Section B","2012","68","1","57","65","10.1107/S0108768111051159","","","1.54179","CuKα","","","0.0405","","","","0.1219","","","","","","1.071","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105055","4.0228","0.0001","9.5488","0.0003","15.1307","0.0004","90","","96.521","0.002","90","","577.45","0.03","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H4 Br2 O6 Rb2 -","- C6 H4 Br2 O6 Rb2 -","- C12 H8 Br4 O12 Rb4 -","2","0.5","GP5046","Molčanov, Krešimir; Kojić-Prodić, Biserka","Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid","Acta Crystallographica Section B","2012","68","1","57","65","10.1107/S0108768111051159","","","1.54179","CuKα","","","0.0471","","","","0.1283","","","","","","1.122","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105056","18.6351","0.0001","18.6351","0.0001","6.528","0.001","90","","90","","90","","2267","0.3","293","2","293","2","","","","","","","","5","P 42/n :2","-P 4bc","86","","","","- C6 H7 Br2 O7 Rb -","- C6 H7 Br2 O7 Rb -","- C48 H56 Br16 O56 Rb8 -","8","1","GP5046","Molčanov, Krešimir; Kojić-Prodić, Biserka","Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid","Acta Crystallographica Section B","2012","68","1","57","65","10.1107/S0108768111051159","","","1.54179","CuKα","","","0.0436","","","","0.1363","","","","","","1.205","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105057","18.9442","0.0001","18.9442","0.0001","6.673","0.0001","90","","90","","90","","2394.82","0.04","293","2","293","2","","","","","","","","5","P 42/n :2","-P 4bc","86","","","","- C6 H7 Br2 Cs O7 -","- C6 H7 Br2 Cs O7 -","- C48 H56 Br16 Cs8 O56 -","8","1","GP5046","Molčanov, Krešimir; Kojić-Prodić, Biserka","Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid","Acta Crystallographica Section B","2012","68","1","57","65","10.1107/S0108768111051159","","","1.54179","CuKα","","","0.0464","","","","0.139","","","","","","1.153","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105058","8.0223","0.0006","8.6764","0.0006","9.9131","0.0006","108.113","0.006","110.543","0.006","91.991","0.006","606.03","0.08","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H8 Br2 Na2 O8 -","- C6 H8 Br2 Na2 O8 -","- C12 H16 Br4 Na4 O16 -","2","1","GP5046","Molčanov, Krešimir; Kojić-Prodić, Biserka","Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid","Acta Crystallographica Section B","2012","68","1","57","65","10.1107/S0108768111051159","","","1.54179","CuKα","","","0.0304","","","","0.0935","","","","","","1.031","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105059","11.6411","0.0001","7.5666","","7.4771","","90","","90","","90","","658.609","0.006","298","","298","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","Antimony (III) trioxide","","- O3 Sb2 -","- O3 Sb2 -","- O24 Sb16 -","8","2","KD5053","Orosel, Denis; Dinnebier, Robert E.; Blatov, Vladislav A.; Jansen, Martin","Structure of a new high-pressure‒high-temperature modification of antimony(III) oxide, γ-Sb~2~O~3~, from high-resolution synchrotron powder diffraction data","Acta Crystallographica Section B","2012","68","1","1","7","10.1107/S0108768111046751","powder diffraction","","0.24804","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105060","11.4802","0.0002","8.0016","0.0004","5.9363","0.0002","90","","112.317","0.0008","90","","504.46","0.03","348","","348","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Cl2 H8 Mg O12 -","- Cl2 H8 Mg O12 -","- Cl4 H16 Mg2 O24 -","2","0.25","KD5057","Solovyov, Leonid A.","Revision of the Mg(ClO~4~)~2~·4H~2~O crystal structure","Acta Crystallographica Section B","2012","68","1","89","90","10.1107/S0108768111054371","powder diffraction","","1.5406","CuKα","","0.01988","","","","","","","","1.852","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105061","16.1235","0.0012","16.045","0.0011","16.3134","0.0012","83.583","0.006","96.87","0.006","95.663","0.006","4148.2","0.5","84","1","84","1","","","","","","","","6","P -1","-P 1","2","","","","- C24 H48 B2 F8 Fe N24 -","- C24 H48 B2 F8 Fe N24 -","- C96 H192 B8 F32 Fe4 N96 -","4","2","PC5004","Kusz, Joachim; Zubko, Maciej; Neder, Reinhard B.; Gütlich, Phillipp","Structural phase transition to disorder low-temperature phase in [Fe(ptz)~6~](BF~4~)~2~ spin-crossover compounds","Acta Crystallographica Section B","2012","68","1","40","56","10.1107/S0108768111053298","","","0.71073","MoKα","","0.0992","0.0697","","","0.1844","0.2182","","","","","","1.029","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105062","16.1235","0.0012","16.045","0.0011","16.3134","0.0012","83.583","0.006","96.87","0.006","95.663","0.006","4148.2","0.5","84","1","84","1","","","","","","","","6","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","","- C24 H48 B2 F8 Fe N24 -","- C24 H48 B2 F8 Fe N24 -","- C96 H192 B8 F32 Fe4 N96 -","4","","PC5004","Kusz, Joachim; Zubko, Maciej; Neder, Reinhard B.; Gütlich, Phillipp","Structural phase transition to disorder low-temperature phase in [Fe(ptz)~6~](BF~4~)~2~ spin-crossover compounds","Acta Crystallographica Section B","2012","68","1","40","56","10.1107/S0108768111053298","","","0.71073","MoKα","","0.104","0.0742","","","0.1921","0.2236","","","","","","1.03","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105063","16.3473","0.0002","16.3475","0.0002","16.3475","0.0002","81.815","0.001","98.175","0.001","98.18","0.001","4246.89","0.09","84","1","84","1","","","","","","","","6","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","","- C24 H48 B2 F8 Fe N24 -","- C24 H48 B2 F8 Fe N24 -","- C96 H192 B8 F32 Fe4 N96 -","4","","PC5004","Kusz, Joachim; Zubko, Maciej; Neder, Reinhard B.; Gütlich, Phillipp","Structural phase transition to disorder low-temperature phase in [Fe(ptz)~6~](BF~4~)~2~ spin-crossover compounds","Acta Crystallographica Section B","2012","68","1","40","56","10.1107/S0108768111053298","","","0.71073","MoKα","","0.0451","0.0323","","","0.1064","0.1184","","","","","","1.144","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105064","10.7023","0.0002","10.7023","0.0002","32.0931","0.0015","90","","90","","120","","3183.44","0.17","84","1","84","1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe N24 -","- C24 H48 B2 F8 Fe N24 -","- C72 H144 B6 F24 Fe3 N72 -","3","0.166667","PC5004","Kusz, Joachim; Zubko, Maciej; Neder, Reinhard B.; Gütlich, Phillipp","Structural phase transition to disorder low-temperature phase in [Fe(ptz)~6~](BF~4~)~2~ spin-crossover compounds","Acta Crystallographica Section B","2012","68","1","40","56","10.1107/S0108768111053298","","","0.71073","MoKα","","0.0254","0.0253","","","0.0664","0.0665","","","","","","0.965","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105065","9.9555","0.001","15.0855","0.0015","17.5006","0.0019","65.258","0.006","88.309","0.005","74.854","0.004","2294.5","0.4","157","2","157","2","","","","","","","","2","P -1","-P 1","2","C60^.^4benzene","","","- C84 H24 -","- C84 H24 -","- C168 H48 -","2","1","RY5039","Olmstead, Marilyn M.; Balch, Alan L.; Lee, Hon Man","An order‒disorder phase transition in the structure of C~60~·4benzene","Acta Crystallographica Section B","2012","68","1","66","70","10.1107/S0108768111046593","","","0.71073","MoKα","","0.1874","0.1392","","","0.4371","0.4832","","","","","","1.81","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105066","9.9217","0.0013","15.044","0.002","34.807","0.004","65.371","0.007","88.254","0.005","74.912","0.004","4541.9","1","93","2","93","2","","","","","","","","2","P -1","-P 1","2","C60^.^4benzene","","","- C84 H24 -","- C84 H24 -","- C336 H96 -","4","2","RY5039","Olmstead, Marilyn M.; Balch, Alan L.; Lee, Hon Man","An order‒disorder phase transition in the structure of C~60~·4benzene","Acta Crystallographica Section B","2012","68","1","66","70","10.1107/S0108768111046593","","","0.71073","MoKα","","0.0927","0.0529","","","0.1308","0.1449","","","","","","0.983","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105067","9.8842","0.0012","15.0159","0.0019","34.691","0.004","65.377","0.003","88.098","0.003","74.812","0.002","4500.2","1","13","2","13","2","","","","","","","","2","P -1","-P 1","2","C~60~^.^4benzene","","","- C84 H24 -","- C84 H24 -","- C336 H96 -","4","2","RY5039","Olmstead, Marilyn M.; Balch, Alan L.; Lee, Hon Man","An order‒disorder phase transition in the structure of C~60~·4benzene","Acta Crystallographica Section B","2012","68","1","66","70","10.1107/S0108768111046593","","","0.71073","MoKα","","0.2018","0.0503","","","0.0636","0.0907","","","","","","0.71","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105068","5.0816","0.0006","11.0087","0.0012","14.5301","0.0016","108.935","0.008","97.042","0.009","93.092","0.009","759.24","0.15","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","(6Z)-6-({[2-(hydroxymethyl)phenyl]amino}methylidene) -3,5-dimethoxycyclohexa-2,4-dien-1-one monohydrate","","- C16 H19 N O5 -","- C16 H19 N O5 -","- C32 H38 N2 O10 -","2","1","RY5040","Karabıyık, Hasan; Karabıyık, Hande; Ocak İskeleli, Nazan","Hydrogen-bridged chelate ring-assisted π-stacking interactions","Acta Crystallographica Section B","2012","68","1","71","79","10.1107/S0108768111052608","","","0.71073","MoKα","","0.1026","0.0566","","","0.1344","0.1579","","","","","","0.965","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105069","9.021","0.002","9.021","0.002","9.369","0.004","90","","90","","120","","660.3","0.3","355","0.2","355","0.2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","pyridinium chlorochromate","","- C5 H6 Cl Cr N O3 -","- C4.98 H6 Cl Cr N1.02 O3 -","- C14.94 H18 Cl3 Cr3 N3.06 O9 -","3","0.0833333","EB5013","Małuszyńska, Hanna; Czarnecki, Piotr; Czarnecka, Anna; Pajak, Zdzisław","Structures and phase transitions in a new ferroelectric ‒ pyridinium chlorochromate ‒ studied by X-ray diffraction, DSC and dielectric methods","Acta Crystallographica Section B","2012","68","2","128","136","10.1107/S0108768112005782","","","0.71073","MoKα","","0.3315","0.0723","","","0.1673","0.2681","","","","","","0.75","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105070","8.8349","0.0012","8.8349","0.0012","9.396","0.0016","90","","90","","120","","635.15","0.16","320","0.2","320","0.2","","","","","","","","6","R 3 m :H","R 3 -2""","160","","pyridinium chlorochromate","","- C5 H6 Cl Cr N O3 -","- C4.98 H6 Cl Cr N1.02 O3 -","- C14.94 H18 Cl3 Cr3 N3.06 O9 -","3","0.166667","EB5013","Małuszyńska, Hanna; Czarnecki, Piotr; Czarnecka, Anna; Pajak, Zdzisław","Structures and phase transitions in a new ferroelectric ‒ pyridinium chlorochromate ‒ studied by X-ray diffraction, DSC and dielectric methods","Acta Crystallographica Section B","2012","68","2","128","136","10.1107/S0108768112005782","","","0.71073","MoKα","","0.1015","0.0493","","","0.1056","0.1148","","","","","","0.977","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105071","7.7193","0.0007","8.6842","0.0007","6.3139","0.0005","90","","96.25","0.009","90","","420.74","0.06","298","0.2","298","0.2","","","","","","","","6","C 1 m 1","C -2y","8","","pyridinium chlorochromate","","- C5 H6 Cl Cr N O3 -","- C5 H6 Cl Cr N O3 -","- C10 H12 Cl2 Cr2 N2 O6 -","2","0.5","EB5013","Małuszyńska, Hanna; Czarnecki, Piotr; Czarnecka, Anna; Pajak, Zdzisław","Structures and phase transitions in a new ferroelectric ‒ pyridinium chlorochromate ‒ studied by X-ray diffraction, DSC and dielectric methods","Acta Crystallographica Section B","2012","68","2","128","136","10.1107/S0108768112005782","","","0.71073","MoKα","","0.0586","0.0371","","","0.0816","0.0877","","","","","","0.819","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105072","7.3539","0.0003","8.4985","0.0003","12.9706","0.0006","90","","95.481","0.003","90","","806.92","0.06","120","0.2","120","0.2","","","","","","","","6","C 1 c 1","C -2yc","9","","pyridinium chlorochromate","","- C5 H6 Cl Cr N O3 -","- C5 H6 Cl Cr N O3 -","- C20 H24 Cl4 Cr4 N4 O12 -","4","1","EB5013","Małuszyńska, Hanna; Czarnecki, Piotr; Czarnecka, Anna; Pajak, Zdzisław","Structures and phase transitions in a new ferroelectric ‒ pyridinium chlorochromate ‒ studied by X-ray diffraction, DSC and dielectric methods","Acta Crystallographica Section B","2012","68","2","128","136","10.1107/S0108768112005782","","","0.71073","MoKα","","0.0282","0.0257","","","0.0612","0.0635","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105073","18.8929","","24.4634","","15.7376","","90","","110.52","","90","","6812.18","","295","","295","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C50 H102 O46 S2 -","- C50 O46 S2 -","- C200 O184 S8 -","4","1","GP5045","Rácz, Csaba-Pal; Borodi, Gheorghe; Pop, Mihaela Maria; Kacso, Irina; Sánta, Szabolcs; Tomoaia-Cotisel, Maria","Structure of the inclusion complex of β-cyclodextrin with lipoic acid from laboratory powder diffraction data","Acta Crystallographica Section B","2012","68","2","164","170","10.1107/S0108768112004284","powder diffraction","x-ray","1.5405","CuKα","","","","","","","","0.12487","","5.53","","","","","","","has coordinates,has Fobs","200438","2020-10-21","18:00:00",""
"2105074","5.6777","0.0001","11.4769","0.0002","15.5289","0.0003","90","","95.974","0.002","90","","1006.4","0.03","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Fpp","4-Fluoro-N-(pyridin-4-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.0382","0.0337","","","0.0863","0.0898","","","","","","1.043","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105075","5.7961","0.0001","11.305","0.0002","15.2384","0.0002","90","","94.238","0.001","90","","995.76","0.03","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Fmp","3-Fluoro-N-(pyridin-4-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.0376","0.0341","","","0.0891","0.0922","","","","","","1.05","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105076","6.0388","0.0001","11.2502","0.0002","14.9265","0.0003","90","","95.31","0.002","90","","1009.72","0.03","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Fop","2-Fluoro-N-(pyridin-4-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.0444","0.0374","","","0.0975","0.103","","","","","","1.02","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105077","13.9411","0.0003","5.204","0.0001","15.0752","0.0003","90","","114.812","0.003","90","","992.74","0.04","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Fpm_O","4-Fluoro-N-(pyridin-3-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.0463","0.0415","","","0.1096","0.1135","","","","","","1.032","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105078","3.9077","0.0002","24.2444","0.0012","10.7012","0.0005","90","","95.181","0.005","90","","1009.69","0.09","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Fpm_N","4-Fluoro-N-(pyridin-3-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.112","0.0527","","","0.0944","0.1199","","","","","","0.96","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105079","11.302","0.0003","11.8371","0.0003","7.6218","0.0002","90","","90","","90","","1019.67","0.05","294","1","294","1","","","","","","","","5","P c a 21","P 2c -2ac","29","Fmm","3-Fluoro-N-(pyridin-3-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.047","0.033","","","0.0799","0.0836","","","","","","1.024","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105080","16.2051","0.0004","5.2239","0.0001","35.8162","0.0009","90","","98.405","0.003","90","","2999.41","0.12","294","1","294","1","","","","","","","","5","P 1 21 1","P 2yb","4","Fom","2-Fluoro-N-(pyridin-3-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C144 H108 F12 N24 O12 -","12","6","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","1.54184","CuKα","","0.0658","0.0594","","","0.1686","0.1763","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105081","5.4788","0.0002","8.8223","0.0004","20.4414","0.0007","90","","92.15","0.004","90","","987.35","0.07","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Fom_F","2-Fluoro-N-(pyridin-3-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.063","0.0437","","","0.1095","0.1217","","","","","","1.046","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105082","24.3381","0.0004","7.9334","0.0001","10.8791","0.0002","90","","90","","90","","2100.58","0.06","294","1","294","1","","","","","","","","5","P b c n","-P 2n 2ab","60","Fpo","4-Fluoro-N-(pyridin-2-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C96 H72 F8 N16 O8 -","8","1","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.0526","0.0422","","","0.1061","0.1131","","","","","","1.037","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105083","10.4219","0.0004","10.7183","0.0004","11.0188","0.0003","102.286","0.003","97.356","0.003","117.074","0.004","1034.49","0.08","294","1","294","1","","","","","","","","5","P -1","-P 1","2","Fmo","3-Fluoro-N-(pyridin-2-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","2","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.0569","0.0464","","","0.1152","0.1244","","","","","","1.034","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105084","9.756","0.0004","10.7699","0.0005","11.9694","0.0002","64.412","0.004","68.453","0.004","86.091","0.004","1048.87","0.08","294","1","294","1","","","","","","","","5","P -1","-P 1","2","Foo","2-Fluoro-N-(pyridin-2-yl)benzamide","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","2","GP5047","Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.","Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships","Acta Crystallographica Section B","2012","68","2","189","203","10.1107/S0108768112006799","","","0.71073","MoKα","","0.0547","0.0437","","","0.1058","0.1141","","","","","","1.037","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105085","4.53125","0.00008","5.99235","0.00008","14.7567","0.0003","88.2562","0.0012","81.6029","0.0015","81.2337","0.0013","391.747","0.012","298","","298","","","","","","","","","4","P -1","-P 1","2","TDIC","toluene-2,4-diisocyanate","","- C18 H12 N4 O4 -","- C18 H12 N4 O4 -","- C18 H12 N4 O4 -","1","0.5","KD5060","Vella-Zarb, Liana; Dinnebier, Robert E.","Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs","Acta Crystallographica Section B","2012","68","2","204","208","10.1107/S0108768112008592","powder diffraction","","1.54059","CuKα","","","","","","","","","","","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105086","9.09477","0.00008","7.45366","0.00005","12.75989","0.00016","93.5753","0.0008","99.7115","0.0006","114.005","0.0006","770.563","0.014","298","","298","","","","","","","","","4","P -1","-P 1","2","TDIC","toluene-2,4-diisocyanate","","- C18 H12 N4 O4 -","- C18 H12 N4 O4 -","- C36 H24 N8 O8 -","2","1","KD5060","Vella-Zarb, Liana; Dinnebier, Robert E.","Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs","Acta Crystallographica Section B","2012","68","2","204","208","10.1107/S0108768112008592","powder diffraction","","1.54059","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105087","15.2181","0.0003","22.008","0.0003","16.0005","0.0003","90","","118.393","0.002","90","","4714.25","0.17","100","2","100","2","","","","","","","","7","C 1 c 1","C -2yc","9","","","","- C44 H42 Br5 Fe3 N6 Ni O4 -","- C44 H42 Br5 Fe3 N6 Ni O4 -","- C176 H168 Br20 Fe12 N24 Ni4 O16 -","4","1","PS5014","Guzei, Ilia; Herbst-Irmer, Regine; Munyaneza, Apollinaire; Darkwa, James","Detailed example of the identification and crystallographic analysis of a pseudo-merohedrally twinned crystal","Acta Crystallographica Section B","2012","68","2","150","157","10.1107/S0108768112002728","","","1.54178","CuKα","","0.0328","0.0319","","","0.0778","0.0783","","","","","","1.046","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2105088","33.957","0.003","23.8834","0.0017","17.1688","0.0012","90","","90.079","0.001","90","","13924","1.9","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C75 H44 N8 O23.04 Zn5 -","- C75 H44 N8 O23.037 Zn5 -","- C600 H352 N64 O184.296 Zn40 -","8","1","SO5059","Zheng, Ran; Han, Lei; Pan, Qinhe; Christensen, Kirsten E.; Ren, Tiezhen","Two novel Zn-MOFs: structures and characterization","Acta Crystallographica Section B","2012","68","2","158","163","10.1107/S0108768112007999","","","0.6889","synchrotron","","0.0472","0.0387","","","0.0862","0.0923","","","","","","1.064","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105089","15.4925","0.0004","15.6741","0.0006","17.0388","0.0005","90","","92.353","0.003","90","","4134.1","0.2","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C42 H22 N4 O17 Zn4 -","- C42 H22 N4 O17 Zn4 -","- C168 H88 N16 O68 Zn16 -","4","0.5","SO5059","Zheng, Ran; Han, Lei; Pan, Qinhe; Christensen, Kirsten E.; Ren, Tiezhen","Two novel Zn-MOFs: structures and characterization","Acta Crystallographica Section B","2012","68","2","158","163","10.1107/S0108768112007999","","","0.71073","MoKα","","0.1137","0.0462","","","0.066","0.0756","","","","","","0.822","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105090","13.1383","0.0012","13.1383","0.0012","20.995","0.003","90","","90","","120","","3138.5","0.6","150","2","150","2","","","","","","","","6","P 6/m c c","-P 6 2c","192","","Tris(2,2?-bipyridyl)dichlororuthenium(II) hexahydrate","","- C30 H36 Cl2 N6 O6 Ru -","- C30 H24 N6 Ru -","- C120 H96 N24 Ru4 -","4","0.166667","ZB5022","Low, Kian Sing; Cole, Jacqueline M.; Zhou, Xiaolan; Yufa, Nataliya","Rationalizing the molecular origins of Ru- and Fe-based dyes for dye-sensitized solar cells","Acta Crystallographica Section B","2012","68","2","137","149","10.1107/S0108768112009263","","","0.71073","MoKα","","0.0769","0.0614","","","0.1439","0.1529","","","","","","1.087","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2105091","13.1837","0.0009","13.1837","0.0009","21.2735","0.0014","90","","90","","120","","3202.2","0.4","150","2","150","2","","","","","","","","5","P 6/m c c","-P 6 2c","192","","tris(2,2'-bipyridyl) iron(II) dithiocyanate","","- C32 H24 Fe N8 S2 -","- C30 H24 Fe N6 -","- C120 H96 Fe4 N24 -","4","0.166667","ZB5022","Low, Kian Sing; Cole, Jacqueline M.; Zhou, Xiaolan; Yufa, Nataliya","Rationalizing the molecular origins of Ru- and Fe-based dyes for dye-sensitized solar cells","Acta Crystallographica Section B","2012","68","2","137","149","10.1107/S0108768112009263","","","0.71075","MoKα","","0.0541","0.0487","","","0.1118","0.1145","","","","","","1.134","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105092","14.116","0.003","14.116","0.003","28.235","0.006","90","","90","","120","","4872.4","1.8","293","2","293","2","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","","","- Al0.59 Cu0.05 Li0.26 Mg0.1 -","- Al0.553324 Cu0.0569706 Li0.269265 Mg0.120441 -","- Al150.504 Cu15.496 Li73.24 Mg32.76 -","272","11.3333","","Le Bail, A; Leblanc, M; Audier, M","Crystalline Phases Related to the Icosahedral AI-Li-Cu Phase: a Single-Crystal X-ray Diffraction Study of the Hexagonal Z-Al59Cu5Li26Mg10 Phase","Acta Crystallographica B","1991","47","","451","457","10.1107/S0108768191002306","","","","","","","","","","","","","","","","","","","","","has coordinates","296796","2024-12-09","09:45:11",""
"2105093","4.8431","0.0005","9.0258","0.0005","10.319","0.009","90","","100.86","0.03","90","","443","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0421","0.0277","","","0.0622","0.0672","","","","","","1.017","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105094","4.8424","0.0006","8.9832","0.0006","10.25","0.011","90","","101.03","0.04","90","","437.6","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0447","0.0314","","","0.0693","0.0743","","","","","","1.068","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105095","4.8307","0.0012","8.956","0.002","10.175","0.01","90","","101.33","0.05","90","","431.6","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0608","0.0286","","","0.0437","0.0468","","","","","","0.887","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105096","4.8361","0.0005","8.9202","0.0006","10.123","0.008","90","","101.49","0.03","90","","427.9","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0417","0.0309","","","0.0665","0.0704","","","","","","1.018","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105097","4.8329","0.0005","8.9119","0.0006","10.088","0.007","90","","101.58","0.03","90","","425.6","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0456","0.03","","","0.0617","0.0671","","","","","","1.04","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105098","4.8235","0.0005","8.8863","0.0006","10.094","0.008","90","","101.69","0.03","90","","423.7","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0399","0.0301","","","0.0647","0.0684","","","","","","1.082","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105099","4.8098","0.0004","8.8377","0.0005","9.971","0.008","90","","101.94","0.03","90","","414.7","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.044","0.0345","","","0.0762","0.08","","","","","","1.078","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105100","4.7926","0.0005","8.7932","0.0005","9.907","0.009","90","","102.14","0.04","90","","408.2","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0429","0.0306","","","0.0674","0.0733","","","","","","1.089","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105101","4.7708","0.0006","8.7429","0.0007","9.864","0.011","90","","102.14","0.04","90","","402.2","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0371","0.0286","","","0.0696","0.0732","","","","","","1.035","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105102","4.7576","0.0006","8.7046","0.0006","9.785","0.011","90","","102.25","0.04","90","","396","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0414","0.0319","","","0.0752","0.0801","","","","","","1.121","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105103","4.7505","0.0006","8.6644","0.0006","9.725","0.011","90","","102.35","0.04","90","","391","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","DL-serine","2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0418","0.0315","","","0.0731","0.0783","","","","","","1.069","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105104","5.59","0.002","8.569","0.013","9.233","0.007","90","","90","","90","","442.3","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.1434","0.0636","","","0.1029","0.1283","","","","","","0.98","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105105","5.603","0.003","8.577","0.015","9.231","0.008","90","","90","","90","","443.6","0.9","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.1465","0.0617","","","0.1013","0.1246","","","","","","1.008","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105106","5.5885","0.0014","8.542","0.009","9.146","0.004","90","","90","","90","","436.6","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.1472","0.061","","","0.119","0.1521","","","","","","0.97","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105107","5.5741","0.0017","8.436","0.009","9.088","0.005","90","","90","","90","","427.3","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.1421","0.0649","","","0.1251","0.1541","","","","","","1.011","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105108","5.5668","0.0017","8.463","0.01","9.072","0.005","90","","90","","90","","427.4","0.6","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.1366","0.0594","","","0.1108","0.1377","","","","","","0.978","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105109","5.514","0.002","8.396","0.011","8.868","0.006","90","","90","","90","","410.5","0.6","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.126","0.0529","","","0.0903","0.1116","","","","","","0.934","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105110","5.5267","0.0018","8.366","0.01","8.812","0.005","90","","90","","90","","407.4","0.6","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.139","0.06","","","0.1006","0.1232","","","","","","0.927","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105111","5.489","0.002","8.339","0.01","8.632","0.006","90","","90","","90","","395.1","0.6","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.1581","0.0647","","","0.1204","0.1519","","","","","","0.942","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105112","5.631","0.003","6.921","0.015","9.619","0.008","90","","90","","90","","374.9","0.9","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-serine","(S)-2-amino-3-hydroxypropanoic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","GP5049","Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.","Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study","Acta Crystallographica Section B","2012","68","3","275","286","10.1107/S0108768112015960","","","0.71073","MoKα","","0.0979","0.0598","","","0.0767","0.0864","","","","","","1.025","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105113","4.911","0.0007","20.922","0.003","10.2744","0.0015","90","","114.586","0.01","90","","960","0.3","300","2","300","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","1","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.1059","0.0475","","","0.0827","0.0955","","","","","","0.888","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105114","4.9022","0.0007","20.901","0.003","10.273","0.0015","90","","114.6","0.01","90","","957","0.3","275","2","275","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","1","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.1002","0.0431","","","0.0734","0.0854","","","","","","0.87","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105115","4.896","0.0006","20.878","0.002","10.2701","0.0013","90","","114.634","0.009","90","","954.3","0.2","250","2","250","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","1","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.0917","0.0436","","","0.0751","0.0855","","","","","","0.883","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105116","4.8888","0.0006","20.859","0.002","10.2664","0.0013","90","","114.648","0.009","90","","951.5","0.2","225","2","225","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","1","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.0834","0.0415","","","0.0727","0.0811","","","","","","0.878","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105117","4.9155","0.0007","20.215","0.003","10.1862","0.0016","85.578","0.014","113.133","0.011","88.301","0.013","926","0.3","200","2","200","2","","","","","","","","4","P -1","-P 1","2","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","2","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.1096","0.0491","","","0.0689","0.0805","","","","","","0.891","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105118","4.9098","0.0007","20.194","0.003","10.1777","0.0015","85.571","0.013","113.118","0.01","88.306","0.012","923.3","0.2","175","2","175","2","","","","","","","","4","P -1","-P 1","2","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","2","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.1078","0.0487","","","0.0728","0.0881","","","","","","0.889","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105119","4.9021","0.0007","20.167","0.003","10.1686","0.0015","85.54","0.011","113.122","0.01","88.27","0.011","919.7","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","2","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.0816","0.0392","","","0.0673","0.0767","","","","","","0.883","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105120","4.8952","0.0006","20.151","0.003","10.1585","0.0013","85.518","0.011","113.088","0.009","88.264","0.011","917","0.2","125","2","125","2","","","","","","","","4","P -1","-P 1","2","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","2","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.0764","0.0391","","","0.0679","0.0754","","","","","","0.899","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105121","4.8884","0.0007","20.136","0.003","10.1518","0.0015","85.486","0.013","113.065","0.01","88.263","0.012","914.5","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","glutaric acid‒glycine (1/1)","Propane-1,3-dicarboxylic acid ‒ Aminoethanoic acid (1/1)","","- C7 H13 N O6 -","- C7 H13 N O6 -","- C28 H52 N4 O24 -","4","2","GP5050","Zakharov, Boris A.; Losev, Evgeniy A.; Kolesov, Boris A.; Drebushchak, Valeri A.; Boldyreva, Elena V.","Low-temperature phase transition in glycine‒glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry","Acta Crystallographica Section B","2012","68","3","287","296","10.1107/S0108768112015972","","","0.71073","MoKα","","0.103","0.0529","","","0.0821","0.0971","","","","","","0.977","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105122","8.9716","0.0005","10.3943","0.0007","31.5444","0.0012","90","","90","","90","","2941.6","0.3","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C22 H32 N6 O12 S2 -","- C22 H32 N6 O12 S2 -","- C88 H128 N24 O48 S8 -","4","1","GW5017","Schürmann, C. J.; Pröpper, K.; Wagner, T.; Dittrich, B.","Invariom modeling of ceftazidime pentahydrate: molecular properties from a 200 second synchrotron microcrystal experiment","Acta Crystallographica Section B","2012","68","3","313","317","10.1107/S0108768112017831","","","0.65","monochromatedsynchrotronradiation","","0.0982","0.06","","","","0.0669","","","","","","1.5191","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105123","10.814","0.002","12.011","0.002","15.727","0.003","89.25","0.03","81.21","0.03","89.97","0.03","2018.6","0.7","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H29 N O2 -","- C22 H29 N O2 -","- C88 H116 N4 O8 -","4","2","OG5057","Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Relation between photochromic properties and molecular structures in salicylideneaniline crystals","Acta Crystallographica Section B","2012","68","3","297","304","10.1107/S0108768112010993","","","0.71073","MoKα","","0.0909","0.0443","","","0.1137","0.1276","","","","","","0.921","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105124","10.7505","0.0006","11.5008","0.0007","16.3284","0.0008","87.959","0.001","83.166","0.002","89.536","0.002","2003.2","0.19","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H26 Br N O -","- C21 H26 Br N O -","- C84 H104 Br4 N4 O4 -","4","2","OG5057","Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Relation between photochromic properties and molecular structures in salicylideneaniline crystals","Acta Crystallographica Section B","2012","68","3","297","304","10.1107/S0108768112010993","","","0.71075","MoKα","","0.1102","0.0425","","","0.1026","0.1425","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105125","10.7392","0.0012","11.5369","0.0015","16.1292","0.0019","88.032","0.003","82.446","0.003","89.642","0.003","1979.8","0.4","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H26 Cl N O -","- C21 H26 Cl N O -","- C84 H104 Cl4 N4 O4 -","4","2","OG5057","Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Relation between photochromic properties and molecular structures in salicylideneaniline crystals","Acta Crystallographica Section B","2012","68","3","297","304","10.1107/S0108768112010993","","","0.71075","MoKα","","0.1741","0.0641","","","0.1232","0.1644","","","","","","1.02","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105126","18.0699","0.0014","10.5997","0.001","10.3838","0.0009","90","","92.858","0.002","90","","1986.4","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21.05 H26.14 Br N O -","- C21.048 H26.144 Br N O -","- C84.192 H104.576 Br4 N4 O4 -","4","1","OG5057","Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Relation between photochromic properties and molecular structures in salicylideneaniline crystals","Acta Crystallographica Section B","2012","68","3","297","304","10.1107/S0108768112010993","","","0.71075","MoKα","","0.1655","0.0589","","","0.1093","0.1466","","","","","","1.019","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105127","12.4043","0.0006","8.9918","0.0005","16.6903","0.0007","90","","90","","90","","1861.59","0.16","296","2","296","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C21 H27 N O -","- C21 H27 N O -","- C84 H108 N4 O4 -","4","1","OG5057","Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Relation between photochromic properties and molecular structures in salicylideneaniline crystals","Acta Crystallographica Section B","2012","68","3","297","304","10.1107/S0108768112010993","","","0.71075","MoKα","","0.044","0.0388","","","0.0982","0.1009","","","","","","1.057","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105128","6.1482","0.0004","19.5491","0.0013","17.0976","0.0013","90","","109.453","0.003","90","","1937.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H27 N O3 -","- C22 H27 N O3 -","- C88 H108 N4 O12 -","4","1","OG5057","Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Relation between photochromic properties and molecular structures in salicylideneaniline crystals","Acta Crystallographica Section B","2012","68","3","297","304","10.1107/S0108768112010993","","","0.71069","MoKα","","0.1058","0.0724","","","0.1815","0.2064","","","","","","1.033","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105129","4.6868","0.0001","18.9497","0.0004","12.8231","0.0002","90","","105.968","0.001","90","","1094.92","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H10 Cl N O -","- C13 H10 Cl N O -","- C52 H40 Cl4 N4 O4 -","4","1","OG5057","Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Relation between photochromic properties and molecular structures in salicylideneaniline crystals","Acta Crystallographica Section B","2012","68","3","297","304","10.1107/S0108768112010993","","","1.54186","CuKα","","0.0646","0.0556","","","0.165","0.1698","","","","","","1.081","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105130","14.3711","0.0008","6.4227","0.0004","17.9938","0.0009","90","","116.819","0.004","90","","1482.2","0.15","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17.12 H19.35 N O -","- C17.117 H19.351 N O -","- C68.468 H77.404 N4 O4 -","4","1","OG5057","Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji","Relation between photochromic properties and molecular structures in salicylideneaniline crystals","Acta Crystallographica Section B","2012","68","3","297","304","10.1107/S0108768112010993","","","0.71075","MoKα","","0.0825","0.0572","","","0.1708","0.1895","","","","","","1.13","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105131","9.473","","11.977","","3.2377","","90","","98.71","","90","","363.107","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1457","0.0868","","","0.1273","0.1312","","","","","","5.69","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105132","9.3887","","11.968","","3.196","","90","","97.93","","90","","355.681","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1295","0.0754","","","0.0866","0.0942","","","","","","4.61","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105133","9.3174","","11.9774","","3.1597","","90","","97.1782","","90","","349.853","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1242","0.0638","","","0.0674","0.0765","","","","","","3.32","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105134","9.2363","","11.9873","","3.1205","","90","","96.1667","","90","","343.497","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.117","0.0662","","","0.0714","0.0795","","","","","","3.77","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105135","9.1834","","12.0234","","3.0886","","90","","95.7294","","90","","339.326","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1024","0.074","","","0.0899","0.0912","","","","","","4.36","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105136","9.1142","","12.0534","","3.0574","","90","","95.0321","","90","","334.583","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1291","0.0796","","","0.0859","0.0942","","","","","","4.6","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105137","12.699","","9.039","","2.9943","","90","","107.18","","90","","328.369","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1917","0.1251","","","0.167","0.1713","","","","","","7.7","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105138","12.6665","","9.0153","","2.9827","","90","","107.13","","90","","325.492","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1581","0.0919","","","0.0928","0.1007","","","","","","4.41","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105139","12.6235","","8.9926","","2.9704","","90","","107.076","","90","","322.33","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.085","0.0677","","","0.079","0.0808","","","","","","4.55","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105140","12.582","","8.965","","2.9572","","90","","107.05","","90","","318.905","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1469","0.0988","","","0.126","0.1298","","","","","","6.16","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105141","9.2295","","12.0064","","3.1155","","90","","96.3516","","90","","343.119","","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C Cu2 O5 -","- C Cu2 O5 -","- C4 Cu8 O20 -","4","1","PS5017","Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei","Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect","Acta Crystallographica Section B","2012","68","3","266","274","10.1107/S0108768112011226","","","0.414","X-ray","","0.1226","0.0678","","","0.0769","0.0877","","","","","","4.2","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105142","5.2006","0.0005","14.6298","0.0015","14.7246","0.0015","68.729","0.002","83.507","0.002","85.412","0.002","1036.37","0.18","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H26 Ag N3 O2 -","- C22 H26 Ag N3 O2 -","- C44 H52 Ag2 N6 O4 -","2","1","BP5042","Liu, Jianguo; Zeng, Xiaoyan; Li, Hua","Synthesis, structure and spectroscopic properties of a novel compound <i>bis</i>(benzylamino)silver(I) benzylcarbamate","Acta Crystallographica Section B","2012","68","4","401","406","10.1107/S0108768112030212","","","0.71073","MoKα","","0.0308","0.0267","","","0.0653","0.0675","","","","","","1.066","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105143","11.994","0.002","6.0103","0.0016","5.8421","0.0005","90","","90","","90","","421.14","0.14","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0637","0.0395","","","0.0701","0.0771","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105144","11.938","0.003","5.9485","0.0018","5.8266","0.0006","90","","90","","90","","413.77","0.17","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0614","0.0415","","","0.0744","0.0811","","","","","","1.051","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105145","11.852","0.002","5.8715","0.0014","5.8057","0.0005","90","","90","","90","","404.01","0.12","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0605","0.0391","","","0.0634","0.0687","","","","","","1.019","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105146","11.7991","0.0015","5.7917","0.0015","5.79","0.0004","90","","90","","90","","395.67","0.12","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0497","0.0367","","","0.0629","0.0671","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105147","11.77","0.003","5.751","0.004","5.7748","0.0008","90","","90","","90","","390.9","0.3","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0673","0.0463","","","0.0753","0.0813","","","","","","1.062","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105148","11.677","0.002","5.705","0.002","5.7311","0.0008","90","","90","","90","","381.79","0.16","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0674","0.042","","","0.0611","0.0686","","","","","","0.993","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105149","11.6535","0.0018","5.681","0.003","5.7217","0.0006","90","","90","","90","","378.8","0.2","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0562","0.0374","","","0.0543","0.0589","","","","","","1.003","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105150","11.617","0.003","5.611","0.004","5.7156","0.0015","90","","90","","90","","372.6","0.3","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0631","0.0403","","","0.0668","0.0731","","","","","","0.996","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105151","11.5877","0.0017","5.617","0.003","5.6894","0.0005","90","","90","","90","","370.3","0.2","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0595","0.04","","","0.0591","0.0634","","","","","","1.028","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105152","11.572","0.004","5.567","0.005","5.671","0.0011","90","","90","","90","","365.3","0.4","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0664","0.0411","","","0.0697","0.0777","","","","","","0.95","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105153","11.537","0.003","5.554","0.003","5.6456","0.0008","90","","90","","90","","361.8","0.2","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0599","0.0419","","","0.0715","0.0787","","","","","","1.048","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105154","11.4915","0.0017","5.5249","0.0018","5.6262","0.0005","90","","90","","90","","357.2","0.13","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0583","0.0412","","","0.0661","0.0706","","","","","","1.089","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105155","11.452","0.003","5.516","0.003","5.606","0.0007","90","","90","","90","","354.1","0.2","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","DL-alanine","DL-2-Aminopropionic Acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","GP5051","Tumanov, Nikolay A.; Boldyreva, Elena V.","X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions","Acta Crystallographica Section B","2012","68","4","412","423","10.1107/S0108768112028972","","","0.71073","MoKα","","0.0655","0.04","","","0.0635","0.0707","","","","","","0.995","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105156","6.2414","0.0012","7.2335","0.0017","11.546","0.002","105.371","0.018","101.944","0.016","91.7","0.018","489.76","0.18","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H9 F N6 O -","- C8 H9 F N6 O -","- C16 H18 F2 N12 O2 -","2","1","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.0955","0.072","","","0.1879","0.2098","","","","","","0.947","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105157","7.9835","0.0014","10.0664","0.0012","9.838","0.0016","90","","111.266","0.013","90","","736.8","0.2","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.0611","0.0477","","","0.1122","0.118","","","","","","0.965","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105158","7.6548","0.0012","9.3233","0.0014","12.848","0.002","83.406","0.012","83.529","0.012","81.42","0.012","896.4","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H17 F2 N9 O4 -","- C14 H17 F2 N9 O4 -","- C28 H34 F4 N18 O8 -","2","1","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.089","0.063","","","0.1515","0.1653","","","","","","0.949","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105159","15.5508","0.0015","11.7839","0.0007","11.4971","0.0012","90","","101.66","0.008","90","","2063.4","0.3","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C8 H9 F N6 O3 -","- C8 H9 F N6 O3 -","- C64 H72 F8 N48 O24 -","8","1","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.0506","0.0373","","","0.0911","0.0961","","","","","","0.991","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105160","8.328","0.0012","9.3484","0.0014","9.4779","0.0015","61.797","0.011","64.5","0.011","67.138","0.011","570.83","0.17","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H12 F N7 O3 -","- C8 H12 F N7 O3 -","- C16 H24 F2 N14 O6 -","2","1","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.0619","0.0469","","","0.1134","0.1218","","","","","","0.964","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105161","9.0866","0.0014","9.3632","0.0015","9.4019","0.0015","104.72","0.013","94.34","0.013","102.01","0.013","749.7","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H17 F N8 O3 -","- C11 H17 F N8 O3 -","- C22 H34 F2 N16 O6 -","2","1","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.1026","0.0484","","","0.0901","0.1056","","","","","","0.893","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105162","7.1894","0.0012","10.0991","0.0015","10.9953","0.0019","104.97","0.01","105.33","0.01","110.85","0.01","662.2","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H27 F2 N15 O5 -","- C19 H27 F2 N15 O5 -","- C19 H27 F2 N15 O5 -","1","0.5","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.0908","0.0568","","","0.1573","0.1699","","","","","","1.066","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105163","11.2283","0.0011","15.1837","0.0012","18.829","0.0017","71.262","0.007","87.187","0.008","88.46","0.007","3036.1","0.5","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H21 F2 N11 O4 -","- C15 H21 F2 N11 O4 -","- C90 H126 F12 N66 O24 -","6","3","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.1385","0.0598","","","0.1145","0.1393","","","","","","0.899","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105164","10.9182","0.0011","11.1666","0.0008","7.9786","0.0009","90","","108.346","0.008","90","","923.3","0.16","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H11 N5 O3 -","- C8 H11 N5 O3 -","- C32 H44 N20 O12 -","4","1","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.0861","0.0575","","","0.1266","0.1398","","","","","","0.989","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105165","7.0859","0.0005","9.0414","0.0005","22.8754","0.0016","90","","98.155","0.006","90","","1450.73","0.17","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H15 F N8 O4 -","- C12 H15 F N8 O4 -","- C48 H60 F4 N32 O16 -","4","1","GP5052","Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst","Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","431","443","10.1107/S010876811202561X","","","0.71073","MoKα","","0.0484","0.0391","","","0.095","0.0983","","","","","","0.95","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105166","8.4065","0.0017","8.9045","0.0018","10.6441","0.0019","111.163","0.015","96.337","0.015","105.703","0.016","695.8","0.3","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H15 F N6 O4 S -","- C8 H15 F N6 O4 S -","- C16 H30 F2 N12 O8 S2 -","2","1","GP5053","Tutughamiarso, Maya; Egert, Ernst","Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","444","452","10.1107/S0108768112029977","","","0.71073","MoKα","","0.131","0.0943","","","0.2447","0.282","","","","","","0.97","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105167","11.4303","0.0012","7.1695","0.0008","8.9753","0.0011","90","","102.194","0.009","90","","718.93","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H7 N3 O3 -","- C6 H7 N3 O3 -","- C24 H28 N12 O12 -","4","1","GP5053","Tutughamiarso, Maya; Egert, Ernst","Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","444","452","10.1107/S0108768112029977","","","0.71073","MoKα","","0.1052","0.0608","","","0.1436","0.1604","","","","","","0.853","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105168","9.4478","0.0009","23.7171","0.0016","7.2635","0.0007","90","","96.7","0.008","90","","1616.4","0.2","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H17 F N6 O5 S -","- C12 H17 F N6 O5 S -","- C48 H68 F4 N24 O20 S4 -","4","1","GP5053","Tutughamiarso, Maya; Egert, Ernst","Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","444","452","10.1107/S0108768112029977","","","0.71073","MoKα","","0.06","0.0453","","","0.1055","0.1123","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105169","4.5285","0.0007","10.1491","0.0017","12.626","0.002","75.967","0.013","89.785","0.013","82.918","0.013","558.47","0.16","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H11 F N6 O2 -","- C9 H11 F N6 O2 -","- C18 H22 F2 N12 O4 -","2","1","GP5053","Tutughamiarso, Maya; Egert, Ernst","Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","444","452","10.1107/S0108768112029977","","","0.71073","MoKα","","0.0734","0.0634","","","0.1653","0.1746","","","","","","0.957","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105170","5.1193","0.0008","9.3392","0.0015","12.4862","0.0019","97.103","0.012","93.662","0.013","95.766","0.013","587.63","0.16","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H13 F N6 O3 -","- C9 H13 F N6 O3 -","- C18 H26 F2 N12 O6 -","2","1","GP5053","Tutughamiarso, Maya; Egert, Ernst","Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","444","452","10.1107/S0108768112029977","","","0.71073","MoKα","","0.0975","0.05","","","0.108","0.1219","","","","","","0.783","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105171","6.9824","0.0011","9.1224","0.0014","17.651","0.003","88.329","0.012","89.875","0.012","75.513","0.012","1088.1","0.3","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C17 H31 N9 O4 -","- C17 H31 N9 O4 -","- C34 H62 N18 O8 -","2","1","GP5053","Tutughamiarso, Maya; Egert, Ernst","Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites","Acta Crystallographica Section B","2012","68","4","444","452","10.1107/S0108768112029977","","","0.71073","MoKα","","0.1191","0.0755","","","0.2138","0.2335","","","","","","1.047","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105172","27.4626","0.0004","12.1845","0.0002","40.2287","0.0006","90","","122.026","0.001","90","","11412.5","0.3","90","0.2","90","0.2","","","","","","","","5","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14.0001 H30 N4.0002 Ni O13.0006 -","- C280.002 H600 N80.004 Ni20 O260.012 -","20","","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1506","0.0581","","","0.1201","0.1462","","","","","","1.106","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2105173","12.1642","0.0001","12.183","0.0001","16.0891","0.0002","90","","105.457","0.001","90","","2298.11","0.04","150","0.5","150","0.5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0731","0.0388","","","0.0849","0.0965","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105174","12.1419","0.0001","12.1359","0.0002","16.0351","0.0002","90.063","0.001","105.463","0.001","90.036","0.001","2277.29","0.05","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","2","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0627","0.0385","","","0.079","0.0878","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105175","12.146","0.0001","12.1435","0.0001","16.0428","0.0002","90.056","0.001","105.463","0.001","90.041","0.001","2280.58","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","2","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0654","0.0401","","","0.086","0.0953","","","","","","1.043","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105176","12.1497","0.0001","12.1522","0.0002","16.0517","0.0002","90.05","0.001","105.459","0.001","90.028","0.001","2284.22","0.05","110","2","110","2","","","","","","","","5","P -1","-P 1","2","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","2","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0677","0.0416","","","0.0905","0.1005","","","","","","1.038","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105177","12.1535","0.0001","12.1624","0.0001","16.0614","0.0002","90.036","0.001","105.464","0.001","90.026","0.001","2288.18","0.04","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","2","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.072","0.0438","","","0.0988","0.1092","","","","","","1.129","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105178","12.1559","0.0001","12.1708","0.0001","16.0713","0.0002","90.025","0.001","105.458","0.001","90.007","0.001","2291.69","0.04","130","2","130","2","","","","","","","","5","P -1","-P 1","2","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","2","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0779","0.0489","","","0.1155","0.126","","","","","","1.304","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105179","12.1585","0.0001","12.1793","0.0001","16.0832","0.0001","90.008","0.001","105.457","0.001","89.99","0.001","2295.49","0.03","140","2","140","2","","","","","","","","5","P -1","-P 1","2","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","2","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0876","0.0542","","","0.1291","0.1432","","","","","","1.492","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105180","12.1621","0.0002","12.189","0.0002","16.0933","0.0002","90","","105.451","0.001","90","","2299.51","0.06","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0903","0.0426","","","0.0909","0.1071","","","","","","0.984","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105181","12.1663","0.0002","12.1968","0.0002","16.1044","0.0002","90","","105.462","0.001","90","","2303.24","0.06","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0946","0.0429","","","0.0923","0.1095","","","","","","0.993","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105182","12.1688","0.0002","12.2058","0.0002","16.1152","0.0002","90","","105.437","0.001","90","","2307.24","0.06","170","2","170","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0943","0.0427","","","0.0943","0.1123","","","","","","0.972","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105183","12.169","0.0002","12.2143","0.0002","16.1331","0.0003","90","","105.447","0.001","90","","2311.34","0.07","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1083","0.0455","","","0.0964","0.1179","","","","","","0.972","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105184","12.1714","0.0002","12.2246","0.0002","16.1457","0.0003","90","","105.438","0.001","90","","2315.65","0.07","190","2","190","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1128","0.0469","","","0.1042","0.1279","","","","","","0.975","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105185","12.1721","0.0002","12.2362","0.0002","16.1601","0.0003","90","","105.43","0.001","90","","2320.14","0.07","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1202","0.0493","","","0.1092","0.1354","","","","","","0.978","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105186","12.1709","0.0002","12.2501","0.0002","16.1777","0.0003","90","","105.425","0.001","90","","2325.13","0.07","210","2","210","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1283","0.0538","","","0.1284","0.1604","","","","","","0.954","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105187","12.166","0.0001","12.2684","0.0002","16.2006","0.0003","90","","105.428","0.001","90","","2330.93","0.06","220","2","220","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1103","0.0621","","","0.1596","0.1808","","","","","","1.221","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105188","12.1244","0.0002","12.3469","0.0002","8.1483","0.0001","90","","105.518","0.002","90","","1175.32","0.03","243","2","243","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O12.9992 -","- C28 H60 N8 Ni2 O25.9984 -","2","0.5","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0837","0.0411","","","0.1033","0.1207","","","","","","1.027","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105189","12.1288","0.0002","12.3503","0.0002","8.1537","0.0001","90","","105.487","0.002","90","","1177.03","0.03","253","2","253","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C28 H60 N8 Ni2 O26 -","2","0.5","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0839","0.0434","","","0.1063","0.1244","","","","","","0.999","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105190","12.1431","0.0002","12.3715","0.0002","8.1677","0.0001","90","","105.405","0.002","90","","1182.94","0.03","263","2","263","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13.0008 -","- C28 H60 N8 Ni2 O26.0016 -","2","0.5","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.088","0.043","","","0.1074","0.1276","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105191","12.1511","0.0002","12.388","0.0002","8.1827","0.0001","90","","105.358","0.002","90","","1187.74","0.03","273","2","273","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C28 H60 N8 Ni2 O26 -","2","0.5","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0907","0.0432","","","0.1106","0.1321","","","","","","1.016","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105192","12.1755","0.0002","12.2435","0.0002","16.1725","0.0003","90","","105.418","0.001","90","","2324.08","0.07","210","2","210","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0863","0.0449","","","0.1078","0.1268","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105193","12.1737","0.0002","12.2516","0.0002","16.1824","0.0003","90","","105.414","0.001","90","","2326.75","0.07","215","2","215","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0899","0.0475","","","0.1188","0.1381","","","","","","1.023","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105194","12.1722","0.0002","12.2573","0.0002","16.1891","0.0003","90","","105.412","0.001","90","","2328.53","0.07","218","2","218","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.097","0.0524","","","0.1346","0.1567","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105195","12.1701","0.0002","12.264","0.0002","16.1967","0.0003","90","","105.412","0.001","90","","2330.49","0.07","221","2","221","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1031","0.0566","","","0.1447","0.167","","","","","","1.099","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105196","12.1682","0.0002","12.2695","0.0002","16.2038","0.0003","90","","105.412","0.001","90","","2332.2","0.07","224","2","224","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1078","0.0594","","","0.1532","0.1747","","","","","","1.14","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105197","12.1643","0.0002","12.2777","0.0002","16.2129","0.0003","90","","105.416","0.001","90","","2334.27","0.07","227","2","227","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1175","0.0653","","","0.1687","0.1922","","","","","","1.233","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105198","12.1589","0.0002","12.2883","0.0002","16.2261","0.0003","90","","105.427","0.001","90","","2337.03","0.07","230","2","230","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13 -","- C56 H120 N16 Ni4 O52 -","4","1","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.1332","0.0736","","","0.193","0.2175","","","","","","1.36","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105199","12.1311","0.0002","12.3391","0.0002","8.1432","0.0001","90","","105.506","0.001","90","","1174.56","0.03","243","1","243","1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate","","- C14 H30 N4 Ni O13 -","- C14 H30 N4 Ni O13.0008 -","- C28 H60 N8 Ni2 O26.0016 -","2","0.5","HW5021","Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt","[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase","Acta Crystallographica Section B","2012","68","4","389","400","10.1107/S0108768112018319","","","0.71073","MoKα","","0.0815","0.0405","","","0.0989","0.1145","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105200","5.43867","0.00018","10.9236","0.0003","15.4564","0.0004","90","","90","","90","","918.26","0.05","300","","300","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- Al K O2 -","- Al K O2 -","- Al16 K16 O32 -","16","2","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","1.901","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105201","5.4457","0.0003","10.9401","0.0007","15.4698","0.0009","90","","90","","90","","921.64","0.09","400","","400","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- Al K O2 -","- Al K O2 -","- Al16 K16 O32 -","16","2","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","1.4079","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105202","5.456","0.0004","10.9617","0.0008","15.4893","0.0012","90","","90","","90","","926.37","0.12","500","","500","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- Al K O2 -","- Al K O2 -","- Al16 K16 O32 -","16","2","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","1.5508","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105203","5.4668","0.0004","10.9862","0.0009","15.5103","0.0014","90","","90","","90","","931.54","0.13","600","","600","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- Al K O2 -","- Al K O2 -","- Al16 K16 O32 -","16","2","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","1.4074","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105204","5.4788","0.0005","11.0123","0.0011","15.5359","0.0018","90","","90","","90","","937.35","0.17","700","","700","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- Al K O2 -","- Al K O2 -","- Al16 K16 O32 -","16","2","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","1.4794","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105205","5.4888","0.0002","11.0346","0.0004","15.5598","0.0005","90","","90","","90","","942.41","0.06","773","","773","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- Al K O2 -","- Al K O2 -","- Al16 K16 O32 -","16","2","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","5.9903","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105206","7.8033","0.0006","7.8033","0.0006","7.8033","0.0006","90","","90","","90","","475.15","0.06","833","","833","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Al K O2 -","- Al K O1.99992 -","- Al8 K8 O15.9994 -","8","0.0416667","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","2.3356","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105207","7.8179","0.0005","7.8179","0.0005","7.8179","0.0005","90","","90","","90","","477.83","0.05","923","","923","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Al K O2 -","- Al K O1.99992 -","- Al8 K8 O15.9994 -","8","0.0416667","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","1.3356","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105208","7.8329","0.0003","7.8329","0.0003","7.8329","0.0003","90","","90","","90","","480.58","0.03","1023","","1023","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Al K O2 -","- Al K O2 -","- Al8 K8 O16 -","8","0.0416667","KD5061","Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.","The natural tiling approach to cation conductivity in KAlO~2~ polymorphs","Acta Crystallographica Section B","2012","68","4","356","363","10.1107/S0108768112027462","powder diffraction","neutron","1.8857","neutron","","","","","","","","","","1.3356","","","","","","","has coordinates","184482","2020-10-21","18:00:00",""
"2105209","7.67982","0.00019","9.717","0.0003","4.82857","0.00013","96.0388","0.001","106.806","0.0008","96.094","0.001","339.478","0.016","293","","293","","","","","","","","","3","P 1","P 1","1","L-arabinitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C10 H24 O10 -","2","2","PS5016","Derollez, Patrick; Guinet, Yannick; Affouard, Frédéric; Danède, Florence; Carpentier, Laurent; Hédoux, Alain","Structure determination of <small>L</small>-arabinitol by powder X-ray diffraction","Acta Crystallographica Section B","2012","68","4","407","411","10.1107/S0108768112019994","powder diffraction","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105210","20.143","0.0011","10.9691","0.0004","8.2747","0.0004","90","","90","","90","","1828.3","0.15","123","2","123","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C8 H12 Br N O -","- C8 H12 Br N O -","- C64 H96 Br8 N8 O8 -","8","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0477","0.0225","","","0.0492","0.0525","","","","","","0.896","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105211","5.1194","0.0002","9.0278","0.0002","20.1089","0.0006","90","","90","","90","","929.37","0.05","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C8 H12 I N O -","- C8 H12 I N O -","- C32 H48 I4 N4 O4 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0198","0.0175","","","0.035","0.0353","","","","","","0.981","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105212","11.9981","0.0007","7.2291","0.0005","24.6145","0.0013","90","","90","","90","","2135","0.2","123","2","123","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C8 H14 B F4 N O2 -","- C8 H14 B F4 N O2 -","- C64 H112 B8 F32 N8 O16 -","8","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0751","0.0394","","","0.0855","0.0925","","","","","","0.989","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105213","7.3939","0.0003","25.1222","0.0011","11.6847","0.0004","90","","90.896","0.003","90","","2170.18","0.15","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H14 Cl N O6 -","- C8 H14 Cl N O6 -","- C64 H112 Cl8 N8 O48 -","8","2","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.1044","0.05","","","0.1037","0.1138","","","","","","0.911","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105214","11.0446","0.0009","8.0666","0.0005","29.755","0.002","90","","90","","90","","2650.9","0.3","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H18 N O7 P -","- C8 H18 N O7 P -","- C64 H144 N8 O56 P8 -","8","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0975","0.0711","","","0.1375","0.1531","","","","","","1.143","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105215","5.0262","0.0001","10.0739","0.0002","21.7126","0.0005","90","","90","","90","","1099.38","0.04","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C9 H15 N O4 S -","- C9 H15 N O4 S -","- C36 H60 N4 O16 S4 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0334","0.0269","","","0.0537","0.0548","","","","","","0.969","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105216","10.4454","0.0002","20.6788","0.0003","10.8374","0.0002","90","","91.198","0.002","90","","2340.35","0.07","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H17 N O4 S -","- C10 H17 N O4 S -","- C80 H136 N8 O32 S8 -","8","2","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0607","0.0317","","","0.0658","0.0693","","","","","","0.849","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105217","9.5614","0.0003","9.5543","0.0003","22.7766","0.0007","90","","90","","90","","2080.7","0.11","123","2","123","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C18 H28 N2 O8 S2 -","- C18 H28 N2 O8 S2 -","- C72 H112 N8 O32 S8 -","4","0.5","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0481","0.0312","","","0.0724","0.0757","","","","","","0.953","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2105218","7.7244","0.0002","11.1889","0.0002","17.4253","0.0004","90","","90","","90","","1506.03","0.06","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H19 N O5 S -","- C14 H19 N O5 S -","- C56 H76 N4 O20 S4 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0386","0.0319","","","0.0693","0.0725","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105219","7.6261","0.0005","34.974","0.002","10.9159","0.0006","90","","90","","90","","2911.4","0.3","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H18 N O5.5 S -","- C14 H18 N O5.5 S -","- C112 H144 N8 O44 S8 -","8","2","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0818","0.0393","","","0.0446","0.0484","","","","","","0.751","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105220","10.8685","0.0003","12.0279","0.0002","11.0849","0.0003","90","","110.752","0.003","90","","1355.06","0.06","123","2","123","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H17 N O3 -","- C15 H17 N O3 -","- C60 H68 N4 O12 -","4","2","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0344","0.0293","","","0.0637","0.0648","","","","","","1.023","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105221","10.8086","0.0003","7.7675","0.0002","16.3408","0.0005","90","","93.829","0.002","90","","1368.84","0.07","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N2 O3 -","- C15 H18 N2 O3 -","- C60 H72 N8 O12 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0523","0.0346","","","0.0772","0.0804","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105222","10.9819","0.0008","12.2053","0.0006","10.9963","0.0008","90","","111.243","0.008","90","","1373.77","0.17","123","2","123","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C15 H16 F N O3 -","- C15 H16 F N O3 -","- C60 H64 F4 N4 O12 -","4","2","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0508","0.0349","","","0.0601","0.0625","","","","","","0.85","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105223","11.2539","0.0011","12.4279","0.001","11.6172","0.0011","90","","116.306","0.012","90","","1456.5","0.3","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 Cl N O3 -","- C15 H16 Cl N O3 -","- C60 H64 Cl4 N4 O12 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0875","0.0488","","","0.0767","0.082","","","","","","0.915","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105224","11.4527","0.0008","12.2496","0.0005","11.6217","0.0008","90","","116.74","0.009","90","","1456.06","0.19","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H19 N O3 -","- C16 H19 N O3 -","- C64 H76 N4 O12 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0736","0.0388","","","0.0782","0.0832","","","","","","0.877","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105225","47.614","0.006","5.1616","0.0005","25.552","0.002","90","","96.136","0.011","90","","6243.8","1.1","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H16 N2 O5 -","- C15 H16 N2 O5 -","- C240 H256 N32 O80 -","16","2","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0936","0.0425","","","0.091","0.1031","","","","","","0.842","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105226","11.4897","0.0004","11.4386","0.0003","10.8605","0.0003","90","","107.525","0.004","90","","1361.1","0.08","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 F N O3 -","- C15 H16 F N O3 -","- C60 H64 F4 N4 O12 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0561","0.0358","","","0.0839","0.0883","","","","","","0.949","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105227","24.856","0.009","8.1013","0.0009","19.464","0.007","90","","133.43","0.06","90","","2846","3","123","2","123","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C15 H16 Cl N O3 -","- C15 H16 Cl N O3 -","- C120 H128 Cl8 N8 O24 -","8","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0785","0.0458","","","0.1146","0.1214","","","","","","1.025","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105228","8.1593","0.001","8.7185","0.0009","10.6386","0.0011","85.706","0.008","76.2","0.009","63.787","0.011","658.96","0.14","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H17 N O4 -","- C15 H17 N O4 -","- C30 H34 N2 O8 -","2","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.054","0.0369","","","0.0822","0.086","","","","","","0.94","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105229","12.8638","0.0003","18.4891","0.0004","12.5939","0.0002","90","","97.301","0.002","90","","2971.05","0.11","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H19 N O3 -","- C16 H19 N O3 -","- C128 H152 N8 O24 -","8","2","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0763","0.0435","","","0.102","0.1098","","","","","","0.985","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105230","10.4944","0.0004","11.592","0.0005","12.0885","0.0005","90","","93.465","0.004","90","","1467.89","0.1","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 N2 O5 -","- C15 H16 N2 O5 -","- C60 H64 N8 O20 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0429","0.033","","","0.082","0.0845","","","","","","1.035","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105231","11.5082","0.0003","11.2844","0.0003","10.9033","0.0003","90","","107.037","0.003","90","","1353.8","0.07","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N2 O3 -","- C15 H18 N2 O3 -","- C60 H72 N8 O12 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0511","0.0395","","","0.0892","0.0957","","","","","","1.027","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105232","11.9993","0.0019","11.3322","0.0018","10.7542","0.0018","90","","109.754","0.019","90","","1376.3","0.4","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 F N O3 -","- C15 H16 F N O3 -","- C60 H64 F4 N4 O12 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.1071","0.0382","","","0.0567","0.0637","","","","","","0.746","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105233","15.8566","0.0004","17.5993","0.0004","22.0881","0.0003","105.676","0.001","96.763","0.001","99.335","0.001","5770.8","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H16 Cl N O3 -","- C15 H16 Cl N O3 -","- C240 H256 Cl16 N16 O48 -","16","8","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.1545","0.101","","","0.2413","0.2652","","","","","","1.114","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105234","9.9745","0.0002","15.1624","0.0004","18.6406","0.0004","76.3","0.002","86.48","0.002","84.892","0.002","2725.7","0.11","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H17 N O4 -","- C15 H17 N O4 -","- C120 H136 N8 O32 -","8","4","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0723","0.0364","","","0.0734","0.0794","","","","","","0.885","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105235","11.4797","0.0003","11.3596","0.0002","11.0501","0.0003","90","","104.932","0.002","90","","1392.33","0.06","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H19 N O3 -","- C16 H19 N O3 -","- C64 H76 N4 O12 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0471","0.035","","","0.0894","0.0925","","","","","","1.096","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105236","7.0796","0.001","6.1784","0.0014","67.751","0.007","90","","92.518","0.006","90","","2960.6","0.8","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 N2 O5 -","- C15 H16 N2 O5 -","- C120 H128 N16 O40 -","8","2","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.6889","synchrotron","","0.1182","0.0885","","","0.2664","0.3083","","","","","","1.093","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105237","7.6924","0.0003","5.6856","0.0002","27.9377","0.0008","90","","103.047","0.002","90","","1190.34","0.07","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H15 N O5 -","- C12 H15 N O5 -","- C48 H60 N4 O20 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.057","0.0424","","","0.1145","0.1236","","","","","","1.085","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105238","13.3025","0.0002","7.8609","0.0001","11.3441","0.0002","90","","106.174","0.002","90","","1139.3","0.03","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H15 N O5 -","- C11 H15 N O5 -","- C44 H60 N4 O20 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0353","0.0313","","","0.0866","0.0878","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105239","8.8784","0.0004","8.9774","0.0004","9.4687","0.0005","116.911","0.005","97.833","0.004","91.099","0.004","663.9","0.06","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H34 N2 O12 -","- C24 H34 N2 O12 -","- C24 H34 N2 O12 -","1","0.5","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0478","0.0332","","","0.0761","0.0787","","","","","","0.958","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105240","11.4936","0.0005","7.5497","0.0003","12.5154","0.0008","90","","99.865","0.005","90","","1069.94","0.09","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H32 N2 O8 -","- C20 H32 N2 O8 -","- C40 H64 N4 O16 -","2","0.5","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0692","0.0354","","","0.0614","0.0658","","","","","","0.839","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105241","8.6247","0.0003","15.1897","0.0006","8.7588","0.0003","90","","93.826","0.003","90","","1144.9","0.07","123","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H36 N2 O8 -","- C22 H36 N2 O8 -","- C44 H72 N4 O16 -","2","0.5","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0479","0.0385","","","0.0876","0.0919","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105242","21.1097","0.0018","5.9615","0.0004","24.6027","0.0019","90","","105.911","0.008","90","","2977.5","0.4","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H43 N2 O10.5 -","- C28 H43 N2 O10.5 -","- C112 H172 N8 O42 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.1409","0.0971","","","0.1642","0.1787","","","","","","1.284","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105243","11.8909","0.0006","7.7956","0.0004","11.9547","0.0006","90","","100.16","0.005","90","","1090.78","0.1","123","2","123","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C20 H32 N2 O9 -","- C20 H32 N2 O9 -","- C40 H64 N4 O18 -","2","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0446","0.0339","","","0.074","0.0769","","","","","","0.964","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105244","7.636","0.0003","30.0364","0.0013","6.2787","0.0002","90","","90","","90","","1440.07","0.1","123","2","123","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C12 H19 N O7 -","- C12 H19 N O7 -","- C48 H76 N4 O28 -","4","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0405","0.0302","","","0.0577","0.0593","","","","","","0.897","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105245","11.6895","0.0003","7.7596","0.0002","12.3238","0.0003","90","","100.013","0.002","90","","1100.81","0.05","123","2","123","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C20 H32 N2 O10 -","- C20 H32 N2 O10 -","- C40 H64 N4 O20 -","2","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0298","0.0279","","","0.067","0.0681","","","","","","1.045","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105246","7.2647","0.0005","7.9475","0.0006","12.5853","0.001","77.231","0.003","85.33","0.005","79.854","0.005","696.89","0.09","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C12 H19 N O8 -","- C12 H19 N O8 -","- C24 H38 N2 O16 -","2","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0891","0.0578","","","0.1024","0.1128","","","","","","1.104","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105247","8.911","0.0007","8.3625","0.0006","9.6575","0.0008","90","","91.246","0.007","90","","719.49","0.1","123","2","123","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H19 N O4 -","- C16 H19 N O4 -","- C32 H38 N2 O8 -","2","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.0703","0.0358","","","0.046","0.0495","","","","","","0.749","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105248","6.4446","0.0003","10.1143","0.0005","12.2128","0.0006","91.239","0.004","99.455","0.004","96.794","0.004","779.05","0.07","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H19 N O4 -","- C16 H19 N O4 -","- C32 H38 N2 O8 -","2","1","RY5045","Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.","42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation","Acta Crystallographica Section B","2012","68","4","453","464","10.1107/S0108768112026456","","","0.71073","MoKα","","0.1297","0.0567","","","0.1154","0.1336","","","","","","0.939","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105249","8.1891","0.001","28.5294","0.0013","42.98","0.02","90","","94.896","0.008","90","","10005","5","293","","293","","","","","","","","Pollone mine, Tuscany, Italy","9","P 1 21/n 1","-P 2yn","14","Ag2 As7 Cu1.5 Pb19 S56 Sb16.5","","Sterryite","- Ag1.86 As7.06 Bi0.1 Cu1.73 Hg0.24 Pb19.13 S56 Sb16.47 Tl0.24 -","- Ag1.86 As7.06 Bi0.1 Cu1.73 Hg0.24 Pb19.13 S56 Sb16.47 Tl0.24 -","- Ag7.44 As28.24 Bi0.4 Cu6.92 Hg0.96 Pb76.52 S224 Sb65.88 Tl0.96 -","4","1","BP5041","Moëlo, Yves; Guillot-Deudon, Catherine; Evain, Michel; Orlandi, Paolo; Biagioni, Cristian","Comparative modular analysis of two complex sulfosalt structures: sterryite, Cu(Ag,Cu)~3~Pb~19~(Sb,As)~22~(As–As)S~56~, and parasterryite, Ag~4~Pb~20~(Sb,As)~24~S~58~","Acta Crystallographica Section B","2012","68","5","480","492","10.1107/S0108768112034027","","","0.71069","MoKα","","0.2043","0.1353","","","0.1641","0.1696","","","","","","3.16","","","","has coordinates,has Fobs","282068","2023-03-26","10:12:33",""
"2105250","8.3965","0.0005","27.954","0.007","43.884","0.013","90","","90.061","0.012","90","","10300","4","293","","293","","","","","","","","Pollone mine, Tuscany, Italy","5","P 1 21/c 1","-P 2ybc","14","","Parasterryite","Parasterryite","- Ag4 As10.23 Pb20.21 S58 Sb13.56 -","- Ag4 As10.23 Pb20.21 S58 Sb13.56 -","- Ag16 As40.92 Pb80.84 S232 Sb54.24 -","4","1","BP5041","Moëlo, Yves; Guillot-Deudon, Catherine; Evain, Michel; Orlandi, Paolo; Biagioni, Cristian","Comparative modular analysis of two complex sulfosalt structures: sterryite, Cu(Ag,Cu)~3~Pb~19~(Sb,As)~22~(As–As)S~56~, and parasterryite, Ag~4~Pb~20~(Sb,As)~24~S~58~","Acta Crystallographica Section B","2012","68","5","480","492","10.1107/S0108768112034027","","","0.71069","MoKα","","0.1566","0.0661","","","0.1239","0.1643","","","","","","1.35","","","","has coordinates,has Fobs","282068","2023-03-26","10:12:33",""
"2105251","5.7534","0.0001","5.7534","0.0001","46.389","0.001","90","","90","","120","","1329.83","0.04","347.15","","347.15","","","","","","","","","4","R -3 c :H","-R 3 2""c","167","Carbonated calcium hemicarboaluminate","Tetracalcium dialuminium dodecahydroxide hemicarbonate hydroxide n-hydrate","","- C0.4 Al Ca2 O9.2 -","- C0.4 Al Ca2 O9.2 -","- C2.4 Al6 Ca12 O55.2 -","6","0.166667","EB5017","Runčevski, Tomče; Dinnebier, Robert E.; Magdysyuk, Oxana V.; Pöllmann, Herbert","Crystal structures of calcium hemicarboaluminate and carbonated calcium hemicarboaluminate from synchrotron powder diffraction data","Acta Crystallographica Section B","2012","68","5","493","500","10.1107/S010876811203042X","powder diffraction","","0.8264","Synchrotron","","","","","","","","","","6.33","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105252","5.7757","0.0001","5.7757","0.0001","48.812","0.002","90","","90","","120","","1410.15","0.07","297.15","","297.15","","","","","","","","","4","R -3 c :H","-R 3 2""c","167","Calcium hemicarboaluminate","Tetracalcium dialuminium dodecahydroxide hemicarbonate hydroxide n-hydrate","","- C0.25 Al Ca2 O9.25 -","- C0.25 Al Ca2 O9.24998 -","- C1.5 Al6 Ca12 O55.4999 -","6","0.166667","EB5017","Runčevski, Tomče; Dinnebier, Robert E.; Magdysyuk, Oxana V.; Pöllmann, Herbert","Crystal structures of calcium hemicarboaluminate and carbonated calcium hemicarboaluminate from synchrotron powder diffraction data","Acta Crystallographica Section B","2012","68","5","493","500","10.1107/S010876811203042X","powder diffraction","","0.8264","Synchrotron","","","","","","","","","","5.233","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105253","21.622","0.004","16.8","0.003","16.317","0.003","90","","119.628","0.004","90","","5152.2","1.6","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C21 H25.5 Gd N4.5 O12 -","- C21 H25.5 Gd N4.5 O12 -","- C168 H204 Gd8 N36 O96 -","8","1","HW5022","Davies, Kate; Bourne, Susan A.; Öhrström, Lars; Oliver, Clive L.","Topological studies of three related metal-organic frameworks of Gd^III^ and 5-nitroisophthalate","Acta Crystallographica Section B","2012","68","5","528","535","10.1107/S0108768112032053","","","0.71073","MoKα","","0.024","0.0193","","","0.0484","0.0507","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105254","24.9427","0.0002","16.9411","0.0002","25.2889","0.0002","90","","105.208","0.001","90","","10311.8","0.18","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H42.35 Gd2 N7 O24.67 -","- C36 H37 Gd2 N7 O24.68 -","- C288 H296 Gd16 N56 O197.44 -","8","1","HW5022","Davies, Kate; Bourne, Susan A.; Öhrström, Lars; Oliver, Clive L.","Topological studies of three related metal-organic frameworks of Gd^III^ and 5-nitroisophthalate","Acta Crystallographica Section B","2012","68","5","528","535","10.1107/S0108768112032053","","","0.71073","MoKα","","0.0538","0.0402","","","0.104","0.1139","","","","","","1.13","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105255","14.3239","0.0017","15.3167","0.0018","25.468","0.003","87.994","0.002","85.151","0.002","63.419","0.002","4979.1","1","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C76.5 H92.5 Gd4 N15.5 O49.5 -","- C76.5 H88.5 Gd4 N15.5 O49.5 -","- C153 H177 Gd8 N31 O99 -","2","1","HW5022","Davies, Kate; Bourne, Susan A.; Öhrström, Lars; Oliver, Clive L.","Topological studies of three related metal-organic frameworks of Gd^III^ and 5-nitroisophthalate","Acta Crystallographica Section B","2012","68","5","528","535","10.1107/S0108768112032053","","","0.71073","MoKα","","0.0576","0.048","","","0.1141","0.1216","","","","","","1.127","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105256","3.9506","0.0012","8.264","0.003","12.045","0.004","78.842","0.004","83.18","0.004","86.99","0.004","382.9","0.2","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","5,6-dimethylbenzfurazan 1-oxide, polymorph Z2","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C16 H16 N4 O4 -","2","1","PS5015","Britton, Doyle; Young, Jr, Victor G.; Noland, Wayland E.; Pinnow, Matthew J.; Clark, Christopher M.","Four polymorphs (polytypes) of 5,6-dimethylbenzofurazan 1-oxide","Acta Crystallographica Section B","2012","68","5","536","542","10.1107/S0108768112037457","","","0.71073","MoKα","","0.0692","0.0559","","","0.1463","0.1558","","","","","","1.095","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105257","7.3643","0.0009","9.0332","0.0011","11.6675","0.0014","89.264","0.002","83.419","0.002","87.027","0.002","769.99","0.16","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","5,6-benzfurazan 1-oxide, polymorph Z4","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C32 H32 N8 O8 -","4","2","PS5015","Britton, Doyle; Young, Jr, Victor G.; Noland, Wayland E.; Pinnow, Matthew J.; Clark, Christopher M.","Four polymorphs (polytypes) of 5,6-dimethylbenzofurazan 1-oxide","Acta Crystallographica Section B","2012","68","5","536","542","10.1107/S0108768112037457","","","0.71073","MoKα","","0.0818","0.0486","","","0.1251","0.1396","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105258","9.007","0.0011","11.1331","0.0013","12.9526","0.0015","65.173","0.002","80.629","0.002","79.862","0.002","1154.6","0.2","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","5,6-benzfurazan 1-oxide, polymorph Z6","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C48 H48 N12 O12 -","6","3","PS5015","Britton, Doyle; Young, Jr, Victor G.; Noland, Wayland E.; Pinnow, Matthew J.; Clark, Christopher M.","Four polymorphs (polytypes) of 5,6-dimethylbenzofurazan 1-oxide","Acta Crystallographica Section B","2012","68","5","536","542","10.1107/S0108768112037457","","","0.71073","MoKα","","0.0762","0.0515","","","0.1429","0.1676","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105259","9.0136","0.0018","13.064","0.003","16.567","0.003","95.055","0.004","97.969","0.004","90.742","0.004","1923.8","0.7","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","5,6-benzfurazan 1-oxide - polymorph Z10","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C80 H80 N20 O20 -","10","5","PS5015","Britton, Doyle; Young, Jr, Victor G.; Noland, Wayland E.; Pinnow, Matthew J.; Clark, Christopher M.","Four polymorphs (polytypes) of 5,6-dimethylbenzofurazan 1-oxide","Acta Crystallographica Section B","2012","68","5","536","542","10.1107/S0108768112037457","","","0.71073","MoKα","","0.1925","0.1143","","","0.2661","0.3381","","","","","","0.969","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105260","11.744","0.004","7.601","0.003","18.102","0.006","90","","90","","90","","1615.9","1","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","4,5-dimethylphthalic anhydride","","- C10 H8 O3 -","- C10 H8 O3 -","- C80 H64 O24 -","8","1","PS5015","Britton, Doyle; Young, Jr, Victor G.; Noland, Wayland E.; Pinnow, Matthew J.; Clark, Christopher M.","Four polymorphs (polytypes) of 5,6-dimethylbenzofurazan 1-oxide","Acta Crystallographica Section B","2012","68","5","536","542","10.1107/S0108768112037457","","","0.71073","MoKα","","0.0347","0.0333","","","0.0972","0.0986","","","","","","1.055","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105261","9.6452","0.0002","9.6452","0.0002","6.7636","0.0002","90","","90","","120","","544.92","0.02","293","2","293","2","","","","","","","synthesis as described","4","P 63/m","-P 6c","176","chlorapatite","chlorapatite","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca10 Cl2 O24 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0313","0.0224","","","0.0525","0.0561","","","","","","1.077","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105262","9.6434","0.0002","9.6434","0.0002","6.7643","0.0002","90","","90","","120","","544.77","0.02","293","2","293","2","","","","","","","synthesis as described","4","P 63/m","-P 6c","176","chlorapatite","chlorapatite","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca10 Cl2 O24 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0179","0.0171","","","0.045","0.0458","","","","","","1.108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105263","9.643","0.0002","9.643","0.0002","6.762","0.0001","90","","90","","120","","544.54","0.018","293","2","293","2","","","","","","","synthesis as described","4","P 63/m","-P 6c","176","chlorapatite","chlorapatite","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca10 Cl2 O24 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0176","0.0173","","","0.0449","0.0451","","","","","","1.183","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105264","9.6414","0.0002","9.6414","0.0002","6.7631","0.0002","90","","90","","120","","544.45","0.02","293","2","293","2","","","","","","","synthesis as described","4","P 63/m","-P 6c","176","chlorapatite","chlorapatite","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca10 Cl2 O24 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.018","0.0173","","","0.0514","0.052","","","","","","1.119","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105265","9.6368","0.0002","9.6368","0.0002","6.7482","0.0002","90","","90","","120","","542.73","0.02","100","2","100","2","","","","","","","synthesis as described","4","P 63/m","-P 6c","176","chlorapatite","chlorapatite","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca10 Cl2 O24 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0213","0.0161","","","0.0359","0.038","","","","","","1.098","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105266","9.6341","0.0001","9.6341","0.0001","6.7445","0.0002","90","","90","","120","","542.129","0.018","100","2","100","2","","","","","","","synthesis as described","4","P 63/m","-P 6c","176","chlorapatite","chlorapatite","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca10 Cl2 O24 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0229","0.0228","","","0.0604","0.0604","","","","","","1.295","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105267","9.634","0.0002","9.634","0.0002","6.744","0.0003","90","","90","","120","","542.08","0.03","100","2","100","2","","","","","","","synthesis as described","4","P 63/m","-P 6c","176","chlorapatite","chlorapatite","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca10 Cl2 O24 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0291","0.0289","","","0.0811","0.0812","","","","","","1.37","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105268","9.6343","0.0001","9.6343","0.0001","6.743","0.0001","90","","90","","120","","542.031","0.011","100","2","100","2","","","","","","","synthesis as described","4","P 63/m","-P 6c","176","chlorapatite","chlorapatite","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca10 Cl2 O24 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0161","0.0146","","","0.0357","0.0365","","","","","","1.048","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105269","9.641","0.0002","6.762","0.0003","19.285","0.0006","90","","119.984","0.001","90","","1088.97","0.06","293","2","293","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0364","0.023","","","0.0663","0.0725","","","","","","1.103","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105270","9.643","0.0003","6.7641","0.0002","19.2882","0.0006","90","","120.003","0.001","90","","1089.51","0.06","293","2","298","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0369","0.0232","","","0.0666","0.0755","","","","","","1.059","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105271","9.6434","0.0003","6.7635","0.0002","19.2846","0.0006","90","","119.965","0.002","90","","1089.67","0.06","293","2","293","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.1022","0.0387","","","0.0916","0.1093","","","","","","1.016","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105272","9.6397","0.0004","6.7657","0.0003","19.2731","0.0009","90","","119.984","0.003","90","","1088.75","0.09","293","2","293","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0426","0.0218","","","0.0675","0.0763","","","","","","0.895","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105273","9.637","0.0003","6.7479","0.0002","19.2702","0.0007","90","","120.002","0.001","90","","1085.22","0.06","100","2","100","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0742","0.0293","","","0.0664","0.0846","","","","","","0.942","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105274","9.6307","0.0004","6.7425","0.0003","19.2602","0.0007","90","","119.969","0.001","90","","1083.44","0.08","100","2","100","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0492","0.0385","","","0.0908","0.0952","","","","","","1.148","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105275","9.6344","0.0003","6.7442","0.0002","19.2656","0.0005","90","","119.994","0.001","90","","1084.16","0.06","100","2","100","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0489","0.0384","","","0.0969","0.1026","","","","","","1.146","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105276","9.6307","0.0004","6.7425","0.0003","19.2602","0.0007","90","","119.969","0.001","90","","1083.44","0.08","100","2","100","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0566","0.0356","","","0.0841","0.0928","","","","","","1.157","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105277","9.5377","0.0003","9.5377","0.0003","6.7999","0.0005","90","","90","","120","","535.7","0.05","100","2","100","2","","","","","","","synthesis as described","5","P 63/m","-P 6c","176","","","","- Ca5 Cl0.54 H0.46 O12.46 P3 -","- Ca5 Cl0.544 H0.456 O12.455 P3 -","- Ca10 Cl1.088 H0.912 O24.91 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0288","0.0269","","","0.0634","0.0644","","","","","","1.176","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105278","9.5439","0.0002","9.5439","0.0002","6.8174","0.0003","90","","90","","120","","537.78","0.03","293","2","293","2","","","","","","","synthesis as described","5","P 63/m","-P 6c","176","","","","- Ca5 Cl0.54 H0.46 O12.46 P3 -","- Ca5 Cl0.54 H0.46 O12.46 P3 -","- Ca10 Cl1.08 H0.92 O24.92 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0304","0.028","","","0.0677","0.0689","","","","","","1.203","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105279","9.4815","0.0002","9.4815","0.0002","6.82","0.0003","90","","90","","120","","530.97","0.03","100","2","100","2","","","","","","","synthesis as described","5","P 63/m","-P 6c","176","","","","- Ca5 Cl0.44 H0.56 O12.56 P3 -","- Ca5 Cl0.44 H0.561 O12.561 P3 -","- Ca10 Cl0.88 H1.122 O25.122 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0355","0.0337","","","0.074","0.0748","","","","","","1.126","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105280","9.4894","0.0004","9.4894","0.0004","6.8612","0.0007","90","","90","","120","","535.07","0.06","293","2","293","2","","","","","","","synthesis as described","5","P 63/m","-P 6c","176","","","","- Ca5 Cl0.44 H0.56 O12.56 P3 -","- Ca5 Cl0.44 H0.56 O12.56 P3 -","- Ca10 Cl0.88 H1.12 O25.12 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0328","0.0316","","","0.0755","0.0762","","","","","","0.963","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105281","9.431","0.005","9.431","0.005","6.86","0.005","90","0.005","90","0.005","120","0.005","528.4","0.6","100","2","100","2","","","","","","","synthesis as described","5","P 63/m","-P 6c","176","","","","- Ca5 Cl0.29 H0.71 O12.71 P3 -","- Ca5 Cl0.286 H0.712 O12.716 P3 -","- Ca10 Cl0.572 H1.424 O25.432 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0405","0.0374","","","0.084","0.0852","","","","","","1.217","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105282","9.4284","0.0008","9.4284","0.0008","6.8756","0.0007","90","","90","","120","","529.32","0.08","293","2","293","2","","","","","","","synthesis as described","5","P 63/m","-P 6c","176","","","","- Ca5 Cl0.28 H0.72 O12.71 P3 -","- Ca5 Cl0.28 H0.72 O12.72 P3 -","- Ca10 Cl0.56 H1.44 O25.44 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0377","0.0328","","","0.0775","0.0808","","","","","","1.065","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105283","9.4139","0.0002","9.4139","0.0002","6.8679","0.0002","90","","90","","120","","527.1","0.02","100","2","100","2","","","","","","","synthesis as described","5","P 63/m","-P 6c","176","","","","- Ca5 Cl0.18 H0.82 O12.82 P3 -","- Ca5 Cl0.18 H0.818 O12.822 P3 -","- Ca10 Cl0.36 H1.636 O25.644 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0415","0.0385","","","0.0845","0.0856","","","","","","1.133","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105284","9.423","0.0002","9.423","0.0002","6.8794","0.0003","90","","90","","120","","529","0.03","293","2","293","2","","","","","","","synthesis as described","5","P 63/m","-P 6c","176","","","","- Ca5 Cl0.18 H0.82 O12.82 P3 -","- Ca5 Cl0.18 H0.82 O12.83 P3 -","- Ca10 Cl0.36 H1.64 O25.66 P6 -","2","0.166667","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0304","0.0291","","","0.0677","0.0683","","","","","","1.154","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105285","12.8348","0.0006","9.0961","0.0004","12.8365","0.0005","90","","107.434","0.002","90","","1429.78","0.11","100","2","100","2","","","","","","","synthesis as described","3","P 1 21/c 1","-P 2ybc","14","","","","- Ca6 O16 P4 -","- Ca6 O16.001 P4 -","- Ca24 O64.004 P16 -","4","1","ZB5021","García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco","Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight","Acta Crystallographica Section B","2012","68","5","467","479","10.1107/S0108768112019520","","x-ray","0.7107","MoKα","","0.0592","0.0418","","","0.0935","0.1008","","","","","","1.062","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105286","20.1095","0.0006","7.8045","0.0002","11.4938","0.0004","90","","90","","90","","1803.89","0.09","223","2","223","2","","","","","","","","4","P m n 21","P 2ac -2","31","","potassium oxofluoroniobate","","- F28 K10 Nb6 O6 -","- F9.33333 K3.33333 Nb2 O2 -","- F56 K20 Nb12 O12 -","6","1.5","BP5045","Udovenko, Anatoly A.; Laptash, Natalia M.","Dinuclear oxofluorometallates as a new structural type of <i>d</i>^0^ transition metal oxofluoride compound","Acta Crystallographica Section B","2012","68","6","602","609","10.1107/S0108768112042577","","","0.71073","MoKα","","0.0318","0.0314","","","0.0922","0.0925","","","","","","1.18","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105287","20.3757","0.0004","20.3757","0.0004","8.0851","0.0003","90","","90","","120","","2906.97","0.13","173","2","173","2","","","","","","","","5","P -3 m 1","-P 3 2""","164","","ammonium oxofluoroniobate","","- F28 H40 N10 Nb6 O6 -","- F9.33333 H13.3333 N3.33333 Nb2 O2 -","- F84 H120 N30 Nb18 O18 -","9","0.75","BP5045","Udovenko, Anatoly A.; Laptash, Natalia M.","Dinuclear oxofluorometallates as a new structural type of <i>d</i>^0^ transition metal oxofluoride compound","Acta Crystallographica Section B","2012","68","6","602","609","10.1107/S0108768112042577","","","0.71073","MoKα","","0.0886","0.0819","","","0.2241","0.224","","","","","","1.082","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2105288","20.4958","0.0004","20.4958","0.0004","8.1385","0.0002","90","","90","","120","","2960.77","0.11","223","2","223","2","","","","","","","","5","P -3 m 1","-P 3 2""","164","","rubidium oxofluorodiniobate","","- Cl F83 Nb18 O18 Rb30 -","- Cl0.111111 F9.22222 Nb2 O2 Rb3.33333 -","- Cl F83 Nb18 O18 Rb30 -","9","0.75","BP5045","Udovenko, Anatoly A.; Laptash, Natalia M.","Dinuclear oxofluorometallates as a new structural type of <i>d</i>^0^ transition metal oxofluoride compound","Acta Crystallographica Section B","2012","68","6","602","609","10.1107/S0108768112042577","","","0.71073","MoKα","","0.0483","0.0386","","","0.1045","0.104","","","","","","1.091","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105289","20.2744","0.0002","20.2744","0.0002","8.0811","0.0001","90","","90","","120","","2876.72","0.05","243","2","243","2","","","","","","","","4","P -3 m 1","-P 3 2""","164","","rubidium oxofluoromolybdate","","- F22 Mo6 O12 Rb10 -","- F9.33333 Mo2 O2 Rb3.33333 -","- F84 Mo18 O18 Rb30 -","9","0.75","BP5045","Udovenko, Anatoly A.; Laptash, Natalia M.","Dinuclear oxofluorometallates as a new structural type of <i>d</i>^0^ transition metal oxofluoride compound","Acta Crystallographica Section B","2012","68","6","602","609","10.1107/S0108768112042577","","","0.71073","MoKα","","0.0524","0.0424","","","0.1194","0.119","","","","","","1.079","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105290","20.1457","0.0007","20.1457","0.0007","8.0951","0.0005","90","","90","","120","","2845.2","0.2","203","2","203","2","","","","","","","","4","P -3 m 1","-P 3 2""","164","","rubidium oxofluorotungstate","","- F22 O12 Rb10 W6 -","- F9.33333 O2 Rb3.33333 W2 -","- F84 O18 Rb30 W18 -","9","0.75","BP5045","Udovenko, Anatoly A.; Laptash, Natalia M.","Dinuclear oxofluorometallates as a new structural type of <i>d</i>^0^ transition metal oxofluoride compound","Acta Crystallographica Section B","2012","68","6","602","609","10.1107/S0108768112042577","","","0.71073","MoKα","","0.0704","0.0566","","","0.1498","0.15","","","","","","1.034","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105291","13.6825","0.0003","10.0465","0.0002","13.777","0.0004","90","","115.166","0.003","90","","1714.04","0.08","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis (2,6-pyridinedicarboxylato)nickelate(II) trihydrate","","- C14 H14 N2 Ni O11 -","- C14 H14 N2 Ni O11 -","- C56 H56 N8 Ni4 O44 -","4","1","BP5046","Sanotra, Sumit; Gupta, Rimpy; Sheikh, Haq Nawaz; Kalsotra, Bansi Lal; Gupta, Vivek K.; Rajnikant","Hydrothermal synthesis and crystal structure of novel bis(6-carboxypyridine-2-carboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II) trihydrate, Ni(Hpydc)~2~·3H~2~O","Acta Crystallographica Section B","2012","68","6","619","624","10.1107/S0108768112043972","","","0.71073","MoKα","","0.0415","0.0323","","","0.0811","0.0878","","","","","","1.046","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105292","7.0862","0.0006","10.0235","0.0008","13.2437","0.0011","90","","90","","90","","940.68","0.13","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C5 H11 Cl2 Mn N O3 -","- C5 H11 Cl2 Mn N O3 -","- C20 H44 Cl8 Mn4 N4 O12 -","4","1","GP5056","Lamberts, Kevin; Englert, Ulli","Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers","Acta Crystallographica Section B","2012","68","6","610","618","10.1107/S0108768112043996","","","0.71073","MoKα","","0.0404","0.0319","","","0.0693","0.0737","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105293","8.286","0.002","8.256","0.002","9.387","0.003","90","","92.172","0.004","90","","641.7","0.3","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C7 H17 Br2 Mn N O4 -","- C7 H17 Br2 Mn N O4 -","- C14 H34 Br4 Mn2 N2 O8 -","2","1","GP5056","Lamberts, Kevin; Englert, Ulli","Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers","Acta Crystallographica Section B","2012","68","6","610","618","10.1107/S0108768112043996","","","0.71073","MoKα","","0.0416","0.0351","","","0.062","0.0643","","","","","","1.001","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105294","8.1264","0.0018","11.867","0.003","13.727","0.003","90","","90","","90","","1323.8","0.5","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C5 H15 I2 Mn N O5 -","- C5 H15 I2 Mn N O5 -","- C20 H60 I8 Mn4 N4 O20 -","4","1","GP5056","Lamberts, Kevin; Englert, Ulli","Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers","Acta Crystallographica Section B","2012","68","6","610","618","10.1107/S0108768112043996","","","0.71073","MoKα","","0.0402","0.0334","","","0.0737","0.0778","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105295","9.124","0.003","9.034","0.003","10.001","0.003","90","","107.704","0.004","90","","785.3","0.4","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10 H22 Cl2 Mn N2 O6 -","- C10 H22 Cl2 Mn N2 O6 -","- C20 H44 Cl4 Mn2 N4 O12 -","2","0.5","GP5056","Lamberts, Kevin; Englert, Ulli","Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers","Acta Crystallographica Section B","2012","68","6","610","618","10.1107/S0108768112043996","","","0.71073","MoKα","","0.0327","0.0278","","","0.0687","0.0714","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105296","9.3156","0.0012","9.1319","0.0012","10.0593","0.0013","90","","106.904","0.002","90","","818.76","0.18","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10 H22 Br2 Mn N2 O6 -","- C10 H22 Br2 Mn N2 O6 -","- C20 H44 Br4 Mn2 N4 O12 -","2","0.5","GP5056","Lamberts, Kevin; Englert, Ulli","Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers","Acta Crystallographica Section B","2012","68","6","610","618","10.1107/S0108768112043996","","","0.71073","MoKα","","0.0605","0.0456","","","0.0829","0.0884","","","","","","1.049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105297","9.664","0.001","9.4026","0.001","10.0228","0.0011","90","","104.454","0.002","90","","881.91","0.16","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10 H22 I2 Mn N2 O6 -","- C10 H22 I2 Mn N2 O6 -","- C20 H44 I4 Mn2 N4 O12 -","2","0.5","GP5056","Lamberts, Kevin; Englert, Ulli","Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers","Acta Crystallographica Section B","2012","68","6","610","618","10.1107/S0108768112043996","","","0.71073","MoKα","","0.0436","0.0314","","","0.0566","0.0606","","","","","","1.012","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105298","8.5755","0.0003","10.1627","0.0003","14.2676","0.0002","90","","95.249","0.002","90","","1238.21","0.06","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","coumarin-102","8-methyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo(de)anthracen-10-one","","- C16 H17 N O2 -","- C16 H17 N O2 -","- C64 H68 N4 O8 -","4","1","GW5019","Bibila Mayaya Bisseyou, Yvon; Bouhmaida, Nouhza; Guillot, Benoit; Lecomte, Claude; Lugan, Noel; Ghermani, Noureddine; Jelsch, Christian","Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye","Acta Crystallographica Section B","2012","68","6","646","660","10.1107/S0108768112042826","","","0.71073","MoKα","","0.0368","0.02","","","0.016","0.0174","","","","","","1.908","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105299","7.842","0.003","4.577","0.003","8.56","0.003","90","","100.04","0.02","90","","302.5","0.3","90","2","90","2","","","","","","","","5","P 1 21 1","P 2yb","4","potassium hydrogen phosphoglycolate","","","- C2 H4 K O6 P -","- C2 H4 K O6 P -","- C4 H8 K2 O12 P2 -","2","1","PI5011","Mermer, Adrian; Starynowicz, Przemysław","Charge-density distribution in potassium dihydrogen phosphoglycolate ‒ a comparison of phosphate and phosphonate groups","Acta Crystallographica Section B","2012","68","6","625","635","10.1107/S0108768112040724","","","0.71073","MoKα","","0.042","0.022","","","","0.037","","","","","","1.083","","","","has coordinates","201208","2020-10-21","18:00:00",""
"2105300","10.418","0.0003","13.4413","0.0006","13.9207","0.0006","87.564","0.0019","77.298","0.002","88.101","0.003","1899.35","0.13","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","","","- C48 H24.5 B2 N12 O1.25 -","- C48 H24.5 B2 N12 O1.25 -","- C96 H49 B4 N24 O2.5 -","2","1","RY5043","Fulford, Mabel V.; Lough, Alan John; Bender, Timothy P.","The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms","Acta Crystallographica Section B","2012","68","6","636","645","10.1107/S0108768112037184","","","0.71073","MoKα","","0.1864","0.0666","","","0.1535","0.2136","","","","","","0.955","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105301","11.3894","0.0003","13.2623","0.0003","17.6618","0.0006","78.347","0.0016","85.616","0.0013","76.74","0.0017","2541.89","0.13","150","1","150","1","","","","","","","","6","P -1","-P 1","2","","","","- C60 H32 B2 Cl4 N12 O -","- C60 H32 B2 Cl4 N12 O -","- C120 H64 B4 Cl8 N24 O2 -","2","1","RY5043","Fulford, Mabel V.; Lough, Alan John; Bender, Timothy P.","The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms","Acta Crystallographica Section B","2012","68","6","636","645","10.1107/S0108768112037184","","","0.71073","MoKα","","0.1671","0.0848","","","0.1757","0.217","","","","","","1.012","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105302","25.6932","0.0018","8.3375","0.0005","20.886","0.0016","90","","124.401","0.003","90","","3691.6","0.5","147","1","147","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C48 H24 B2 N12 O -","- C48 H24 B2 N12 O -","- C192 H96 B8 N48 O4 -","4","0.5","RY5043","Fulford, Mabel V.; Lough, Alan John; Bender, Timothy P.","The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms","Acta Crystallographica Section B","2012","68","6","636","645","10.1107/S0108768112037184","","","0.71073","MoKα","","0.1491","0.0881","","","0.1972","0.2286","","","","","","1.085","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105303","8.9004","0.0005","37.195","0.0017","11.6645","0.0006","90","","104.005","0.003","90","","3746.8","0.3","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C48 H32 N4 O0.5 S3 -","- C48 H32 N4 O0.5 S3 -","- C192 H128 N16 O2 S12 -","4","2","RY5046","Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes","Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order‒disorder theory","Acta Crystallographica Section B","2012","68","6","667","676","10.1107/S0108768112039651","","","0.71073","MoKα","","0.0649","0.0564","","","0.0696","0.0708","","","","","","2.27","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105304","8.8595","0.0007","11.5099","0.0009","21.2526","0.0018","103.26","0.007","99.338","0.006","101.444","0.004","2017.8","0.3","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C52 H34 N4 S3 -","- C52 H34 N4 S3 -","- C104 H68 N8 S6 -","2","1","RY5046","Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes","Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order‒disorder theory","Acta Crystallographica Section B","2012","68","6","667","676","10.1107/S0108768112039651","","","0.71073","MoKα","","0.0657","0.0399","","","0.0422","0.044","","","","","","1.69","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105305","8.9068","0.0017","11.651","0.002","21.201","0.004","100.671","0.007","100.792","0.007","103.193","0.007","2043.5","0.7","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C53 H36 N4 S3 -","- C53 H36 N4 S3 -","- C106 H72 N8 S6 -","2","1","RY5046","Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes","Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order‒disorder theory","Acta Crystallographica Section B","2012","68","6","667","676","10.1107/S0108768112039651","","","0.71073","MoKα","","0.0951","0.0449","","","0.0454","0.0499","","","","","","1.29","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105306","12.5233","0.0004","11.2845","0.0004","29.4786","0.001","90","","94.1313","0.0018","90","","4155.1","0.2","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C52 H40 N4 O3 S3 -","- C52 H40 N4 O3 S3 -","- C208 H160 N16 O12 S12 -","4","1","RY5046","Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes","Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order‒disorder theory","Acta Crystallographica Section B","2012","68","6","667","676","10.1107/S0108768112039651","","","0.71073","MoKα","","0.0821","0.0447","","","0.0503","0.052","","","","","","2.18","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105307","12.6014","0.0005","11.481","0.0004","30.2953","0.0012","90","","105.704","0.003","90","","4219.4","0.3","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C55 H37 N4 S3 -","- C55 H37 N4 S3 -","- C220 H148 N16 S12 -","4","1","RY5046","Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes","Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order‒disorder theory","Acta Crystallographica Section B","2012","68","6","667","676","10.1107/S0108768112039651","","","0.71073","MoKα","","0.1346","0.1045","","","0.13","0.1314","","","","","","4.46","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105308","15.3042","0.0003","10.0019","0.0002","47.6862","0.001","90","","91.7802","0.0012","90","","7295.9","0.3","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C46.5 H28 Cl D N4 S3 -","- C46.5 H28 Cl D N4 S3 -","- C372 H224 Cl8 D8 N32 S24 -","8","2","RY5046","Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes","Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order‒disorder theory","Acta Crystallographica Section B","2012","68","6","667","676","10.1107/S0108768112039651","","","0.71073","MoKα","","0.0535","0.0371","","","0.0411","0.0431","","","","","","1.96","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105309","9.3166","0.0006","15.4676","0.0008","12.6132","0.0006","90","","119.016","0.004","90","","1589.49","0.16","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(acetylacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate","","- C13 H19 F6 O2 P Pd -","- C13 H19 F6 O2 P Pd -","- C52 H76 F24 O8 P4 Pd4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.0467","0.0332","","","0.0741","0.0806","","","","","","1.049","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105310","26.2908","0.0011","7.1684","0.0003","7.7782","0.0003","90","","90","","90","","1465.9","0.1","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","(acetylacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) tetrafluoroborate","","- C13 H19 B F4 O2 Pd -","- C13 H19 B F4 O2 Pd -","- C52 H76 B4 F16 O8 Pd4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.0238","0.0221","","","0.0603","0.0618","","","","","","0.927","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105311","9.9691","0.0002","17.0294","0.0003","13.6427","0.0003","90","","124.439","0.001","90","","1910.15","0.07","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate","","- C16 H16 F9 O2 P Pd S -","- C16 H16 F9 O2 P Pd S -","- C64 H64 F36 O8 P4 Pd4 S4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.033","0.0247","","","0.059","0.0611","","","","","","1.009","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105312","10.0528","0.0003","16.6333","0.0006","13.16","0.0003","90","","125.684","0.002","90","","1787.35","0.1","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) tetrafluoroborate","","- C16 H16 B F7 O2 Pd S -","- C16 H16 B F7 O2 Pd S -","- C64 H64 B4 F28 O8 Pd4 S4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.0324","0.0269","","","0.0676","0.0707","","","","","","1.091","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105313","8.5885","0.0002","10.6304","0.0002","19.4093","0.0004","90","","93.415","0.001","90","","1768.91","0.06","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(hexafluoroacetylacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate","","- C13 H13 F12 O2 P Pd -","- C13 H13 F12 O2 P Pd -","- C52 H52 F48 O8 P4 Pd4 -","4","1","EB5019","Hill, Tania N.; Roodt, Andreas; Steyl, Gideon","Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters","Acta Crystallographica Section B","2013","69","1","36","42","10.1107/S0108768112046733","","","0.71073","MoKα","","0.0288","0.025","","","0.0601","0.0623","","","","","","1.074","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105314","10.0901","0.0002","20.3099","0.0005","22.312","0.0004","65.5992","0.0019","88.3686","0.0015","89.7419","0.0017","4162.14","0.16","175","","175","","","","","","","","","7","P -1","-P 1","2","","","","- C40 H26 F10 N6 O6 S2 Zn -","- C40 H26 F10 N6 O6 S2 Zn -","- C160 H104 F40 N24 O24 S8 Zn4 -","4","2","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes","Acta Crystallographica Section B","2013","69","1","43","54","10.1107/S0108768112050434","","","0.71073","MoKα","","0.0696","0.0528","","0.0658","0.0544","0.0544","","","","","","1.0552","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105315","10.2008","0.0006","10.279","0.0007","21.6355","0.0014","93.942","0.005","91.113","0.005","90.349","0.005","2262.7","0.3","173","","173","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C80 H52 Cl8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes","Acta Crystallographica Section B","2013","69","1","43","54","10.1107/S0108768112050434","","","0.71073","MoKα","","0.1703","0.1104","","0.1043","0.0974","0.0974","","","","","","0.9796","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105316","10.2631","0.0006","10.4481","0.0008","22.1315","0.0017","83.959","0.006","88.508","0.005","89.483","0.005","2359.1","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C80 H52 Br8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes","Acta Crystallographica Section B","2013","69","1","43","54","10.1107/S0108768112050434","","","0.71073","MoKα","","0.1905","0.0919","","0.1402","0.0928","0.0928","","","","","","1.12","","","","has coordinates,has Fobs","209451","2020-10-21","18:00:00",""
"2105317","13.3328","0.0009","14.3957","0.0009","14.6008","0.0009","95.972","0.005","110.04","0.006","99.907","0.005","2552.9","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C80 H52 F12 I8 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes","Acta Crystallographica Section B","2013","69","1","43","54","10.1107/S0108768112050434","","","0.71073","MoKα","","0.2384","0.0964","","0.1667","0.0828","0.0828","","","","","","1.0049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105318","10.687","0.0001","22.4852","0.0002","22.6756","0.0002","90","","101.721","0.001","90","","5335.31","0.09","294","2","294","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","(EsIO)4","","","- C60 H40 N8 O16 -","- C60 H40 N8 O16 -","- C240 H160 N32 O64 -","4","1","GP5057","Mocilac, Pavle; Gallagher, John F.","Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate","Acta Crystallographica Section B","2013","69","1","62","69","10.1107/S0108768112047416","","","1.54184","CuKα","","0.053","0.0411","","","0.1086","0.1195","","","","","","1.025","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105319","16.3411","0.0013","16.5747","0.0004","17.4806","0.0016","87.273","0.005","83.35","0.007","89.825","0.004","4697.4","0.6","294","2","294","2","","","","","","","","4","P -1","-P 1","2","(EsIO)3","","","- C45 H30 N6 O12 -","- C45 H30 N6 O12 -","- C180 H120 N24 O48 -","4","2","GP5057","Mocilac, Pavle; Gallagher, John F.","Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate","Acta Crystallographica Section B","2013","69","1","62","69","10.1107/S0108768112047416","","","1.54184","CuKα","","0.1851","0.1214","","","0.3073","0.3517","","","","","","0.914","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105320","26.573","0.002","4.8587","0.0002","8.8165","0.0004","90","","90","","90","","1138.3","0.11","293","2","293","2","11800000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.0727","0.0469","","","0.1091","0.1168","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105321","26.5733","0.0018","4.7178","0.0002","8.6406","0.0002","90","","90","","90","","1083.25","0.09","293","2","293","2","21000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.0865","0.045","","","0.0945","0.1033","","","","","","0.973","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105322","26.605","0.002","4.6688","0.0002","8.5711","0.0003","90","","90","","90","","1064.65","0.1","293","2","293","2","25000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.0869","0.0504","","","0.1169","0.1252","","","","","","0.994","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105323","26.6068","0.0019","4.6576","0.0002","8.5556","0.0002","90","","90","","90","","1060.24","0.09","293","2","293","2","26300000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.084","0.0464","","","0.0955","0.104","","","","","","0.994","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105324","25.602","0.003","4.634","0.0002","8.8525","0.0004","99.109","0.004","90","","90","","1037.01","0.14","293","2","293","2","29100000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.1121","0.0681","","","0.1365","0.1444","","","","","","0.997","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105325","25.522","0.006","4.6023","0.0007","8.8298","0.0015","99.477","0.014","90","","90","","1023","0.3","293","2","293","2","33300000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B","2013","69","1","77","85","10.1107/S0108768112051142","","","0.71073","MoKα","","0.1068","0.06","","","0.1326","0.1423","","","","","","0.995","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105326","15.7039","0.0019","5.3299","0.0007","16.932","0.002","90","","111.26","0.002","90","","1320.8","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C28 H30 N2 O6 P2 -","- C28 H30 N2 O6 P2 -","- C56 H60 N4 O12 P4 -","2","0.5","PS5019","Gholivand, Khodayar; Valmoozi, Ali A. Ebrahimi; Mahzouni, Hamid R.","Structural and electronic aspects of hydrogen bonding in two polymorphs of butylene-<i>N</i>,<i>N</i>'-bis(<i>O</i>,<i>O</i>'-diarylphosphoramidate)","Acta Crystallographica Section B","2013","69","1","55","61","10.1107/S0108768112048331","","","0.71073","MoKα","","0.0935","0.0535","","","0.116","0.1314","","","","","","1.002","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105327","9.6437","0.0009","14.3801","0.0013","10.3503","0.0009","90","","113.659","0.002","90","","1314.7","0.2","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C28 H30 N2 O6 P2 -","- C28 H30 N2 O6 P2 -","- C56 H60 N4 O12 P4 -","2","0.5","PS5019","Gholivand, Khodayar; Valmoozi, Ali A. Ebrahimi; Mahzouni, Hamid R.","Structural and electronic aspects of hydrogen bonding in two polymorphs of butylene-<i>N</i>,<i>N</i>'-bis(<i>O</i>,<i>O</i>'-diarylphosphoramidate)","Acta Crystallographica Section B","2013","69","1","55","61","10.1107/S0108768112048331","","","0.71073","MoKα","","0.0641","0.0474","","","0.1111","0.1205","","","","","","1.006","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105328","11.3837","0.0002","19.6293","0.0004","4.56079","0.00013","90","","90","","90","","1019.13","0.04","180","2","180","2","","","","","","","","4","F d d 2","F 2 -2d","43","","1,3-dimethylurea","","- C3 H8 N2 O -","- C3 H8 N2 O -","- C24 H64 N16 O8 -","8","0.5","PS5022","Näther, Christian; Döring, Cindy; Jess, Inke; Jones, Peter G.; Taouss, Christina","Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea","Acta Crystallographica Section B","2013","69","1","70","76","10.1107/S0108768112049324","","","1.54184","CuKα","","0.0294","0.0294","","","0.0803","0.0804","","","","","","1.126","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105329","10.8522","0.0006","4.9102","0.0003","4.5766","0.0003","90","","90","","90","","243.87","0.03","100","2","100","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","1,3-dimethylurea","","- C3 H8 N2 O -","- C3 H8 N2 O -","- C6 H16 N4 O2 -","2","0.5","PS5022","Näther, Christian; Döring, Cindy; Jess, Inke; Jones, Peter G.; Taouss, Christina","Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea","Acta Crystallographica Section B","2013","69","1","70","76","10.1107/S0108768112049324","","","0.71073","MoKα","","0.029","0.0288","","","0.0768","0.0771","","","","","","1.144","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105330","5.143","0.005","12.809","0.002","7.037","0.004","90","","128.3","0.1","90","","363.8","0.7","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2 H3 F2 N O -","- C2 H3 F2 N O -","- C8 H12 F8 N4 O4 -","4","1","","D. O. Hughes; R. W. H. Small","The Crystal and Molecular Structure of Difluoroacetamide","Acta Crystallographica Sect. B","1972","28","","2520","2524","10.1107/S0567740872006405","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105331","5.59","","5.59","","22.396","","90","","90","","120","","606.073","","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","Silver cadmium aluminium oxide (.1/.6/11/17.1)","","- Ag0.11 Al11 Cd0.555 O17.11 -","- Ag0.111 Al11 Cd0.555 O17.1109 -","- Ag0.222 Al22 Cd1.11 O34.2218 -","2","0.0833333","","Thomas, J.O.; Farrington, G.C.; Edstroem, K.","A single-crystal x-ray diffraction study of the ion exchange of Cd2+ into Ag+ beta-alumina","Acta Crystallographica B (39,1983-)","1991","47","","643","650","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105332","5.5959","","5.5959","","22.458","","90","","90","","120","","609.034","","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","Silver cadmium aluminium oxide (.8/.2/11/17.1)","","- Ag0.81 Al11 Cd0.205 O17.11 -","- Ag0.807 Al11 Cd0.207 O17.1109 -","- Ag1.614 Al22 Cd0.414 O34.2218 -","2","0.0833333","","Edstroem, K.; Thomas, J.O.; Farrington, G.C.","A single-crystal x-ray diffraction study of the ion exchange of Cd2+ into Ag+ beta-alumina","Acta Crystallographica B (39,1983-)","1991","47","","643","650","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105333","5.21","","5.21","","34.4","","90","","90","","120","","808.657","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Silver magnesium zinc (0.96/16/31.04)","","- Ag0.96 Mg16 Zn31.04 -","- Ag0.96 Mg16 Zn31.04 -","- Ag0.96 Mg16 Zn31.04 -","1","0.0416667","","Komura, Y.; Tokunaga, K.","Structural studies of stacking variants in Mg-base Friauf-Laves-phases","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1548","1554","10.1107/S0567740880006565","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105334","5.21","","5.21","","90.3","","90","","90","","120","","2122.73","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Magnesium silver zinc (1/0.2/1.8)","","- Ag0.2 Mg Zn1.8 -","- Ag0.2 Mg Zn1.8 -","- Ag8.4 Mg42 Zn75.6 -","42","1.16667","","Kitano, Y.; Komura, Y.","Long-period stacking variants and their electron-concentration dependence in the Mg-base friauf-laves phases","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2496","2501","10.1107/S0567740877008784","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105335","5.5896","","5.5896","","22.434","","90","","90","","120","","607.014","","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","Silver cadmium aluminium oxide (.2/.5/11/17.1)","","- Ag0.23 Al11 Cd0.495 O17.11 -","- Ag0.231 Al11 Cd0.495 O17.1109 -","- Ag0.462 Al22 Cd0.99 O34.2218 -","2","0.0833333","","Thomas, J.O.; Edstroem, K.; Farrington, G.C.","A single-crystal x-ray diffraction study of the ion exchange of Cd2+ into Ag+ beta-alumina","Acta Crystallographica B (39,1983-)","1991","47","","643","650","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105336","3.4325","","3.4325","","37.19","","90","","90","","120","","379.47","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Silver chromium sulfide (0.37/1.21/2)","","- Ag0.37 Cr1.21 S2 -","- Ag0.37 Cr1.215 S2 -","- Ag2.22 Cr7.29 S12 -","6","0.166667","","Bronsema, K.D.; Wiegers, G.A.","Structure of a non-stoichiometric chromium silver sulphide","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2229","2232","10.1107/S056774088200836X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105337","8.657","","4.982","","6.651","","90","","90","","90","","286.852","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ag Ba -","- Ag Ba -","- Ag4 Ba4 -","4","0.5","","Merlo, F.; Fornasini, M.L.","The structures of alpha-Ca Cu, beta-Ca Cu, Sr Ag and Ba Ag: Four different stacking variants based on noble-metal- centred trigonal prisms","Acta Crystallographica B (24,1968-38,1982)","1981","37","","500","503","10.1107/S0567740881003476","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105338","5.1064","","5.1064","","11.9091","","90","","90","","90","","310.534","","","","","","","","","","","","","4","I -4","I -4","82","","Ag Bi (Cr O4)2","","- Ag Bi Cr2 O8 -","- Ag Bi Cr2 O8 -","- Ag2 Bi2 Cr4 O16 -","2","0.25","","Riou, A.; Roult, G.","Etude par diffraction neutronique en tempy de vol de la structure cristalline","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2494","2499","10.1107/S0567740879009754","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105339","8.4944","","8.4944","","8.1313","","90","","90","","90","","586.713","","","","","","","","","","","","","4","I 4","I 4","79","","Ag Bi (Cr2 O7)2","","- Ag Bi Cr4 O14 -","- Ag Bi Cr4 O14 -","- Ag2 Bi2 Cr8 O28 -","2","0.25","","Roult, G.; Riou, A.","Etude par Diffraction X et par Diffraction Neutronique en Temps de Vol de la Structure de Ag Bi (Cr2 O7)2","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1327","1331","10.1107/S0567740880006024","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105340","17.2889","0.0008","17.2889","0.0008","8.3622","0.001","90","","90","","120","","2164.6","0.3","293","","293","","","","","","","","","6","X3(00\g)0","","","","","","- Al4 Ca0.03 K0.54 Na3.24 O16 Si4 -","","","6","","CK5042","Friese, Karen; Grzechnik, Andrzej; Petříček, Vaclav; Schönleber, Andreas; van Smaalen, Sander; Morgenroth, Wolfgang","Modulated structure of nepheline","Acta Crystallographica Section B","2011","67","1","18","29","10.1107/S0108768110050822","","","0.4","synchrotron","","0.0762","0.038","","","0.0479","0.051","","","","","","1.73","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105341","3.039","","3.039","","12.395","","90","","90","","120","","99.138","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Ag (Fe O2)","","- Ag Fe O2 -","- Ag Fe O2 -","- Ag2 Fe2 O4 -","2","0.0833333","","Okamoto, S.; Okamoto, S.I.; Ito, T.","The crystal structure of a new hexagonal phase of Ag Fe O2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1774","1777","10.1107/S056774087200500X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105342","4.5979","","4.5979","","15.029","","90","","90","","120","","275.156","","","","","","","","","","","","","2","P 63 m c","P 6c -2c","186","","","","- Ag I -","- Ag I -","- Ag4 I4 -","4","0.333333","","Schock, R.N.; Johnson, Q.","The 4h polytype of silver iodide","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1482","1483","10.1107/S056774087500547X","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105343","10.01","","4.78","","19.32","","90","","90","","90","","924.419","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","K2 (Ag I3)","","- Ag I3 K2 -","- Ag I3 K2 -","- Ag4 I12 K8 -","4","0.5","","Thackeray, M.M.; Coetzer, J.","Dipotassium silver triiodide","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2339","2340","10.1107/S0567740875007510","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105344","4.05","","4.05","","9.039","","90","","90","","90","","148.262","","","","","","","","","","","","","4","P 4/n m m :2","-P 4a 2a","129","","La Ag O S","","- Ag La O S -","- Ag La O S -","- Ag2 La2 O2 S2 -","2","0.125","","Palazzi, M.; Jaulmes, S.","Structure du conducteur ionique La O Ag Y","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1337","1339","10.1107/S0567740881005876","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105345","5.64","","8.33","","7.12","","90","","92.25","","90","","334.248","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- Ag Mn O4 -","- Ag Mn O4 -","- Ag4 Mn4 O16 -","4","1","","Boonstra, E.G.","The crystal structure of silver permanganate","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1053","1062","10.1107/S0567740868003699","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105346","3.528","","6.172","","5.181","","90","","90","","90","","112.815","","","","","","","","","","","","","3","I m m 2","I 2 -2","44","","Ag (N O2)","","- Ag N O2 -","- Ag N O2 -","- Ag2 N2 O4 -","2","0.25","","Saito, Y.; Ohba, S.","Structure of silver(I) nitrite, a redetermination","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1911","1913","10.1107/S0567740881007565","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105347","5.196","","5.196","","8.49","","90","","90","","120","","198.507","","","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","Ag (N O3)","","- Ag N O3 -","- Ag N O3 -","- Ag3 N3 O9 -","3","0.166667","","Capponi, J.J.; Meyer, P.","Structure d'une phase 'haute temperature' du nitrate d'argent","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2543","2546","10.1107/S0567740882009352","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105348","10.125","","7.335","","6.992","","90","","90","","90","","519.274","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Ag (N O3)","","- Ag N O3 -","- Ag N O3 -","- Ag8 N8 O24 -","8","2","","Meyer, P.; Rimsky, A.; Chevalier, R.","Structure du nitrate d'argent a pression et temperature ordinaires. Exemple de cristal parfait","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1457","1462","10.1107/S0567740878005907","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105349","5.16","","5.16","","16.58","","90","","90","","120","","382.309","","","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Ag (N O3)","","- Ag N O3 -","- Ag N O3 -","- Ag6 N6 O18 -","6","0.333333","","Chevalier, R.; Meyer, P.; Rimsky, A.","Structure d une phase du nitrate d argent instable a temperature et pression ordinaires","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1143","1146","10.1107/S0567740876004846","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105350","8.089","","10.573","","10.744","","90","","90","","90","","918.881","","","","","","","","","","","","","4","F d d d :1","F 2 2 -1d","70","","Ag Na (N O2)2","","- Ag N2 Na O4 -","- Ag N2 Na O4 -","- Ag8 N16 Na8 O32 -","8","0.25","","Saito, Y.; Ishihara, M.; Ohba, S.","Temperature dependence of disorder of nitrite ions in Ag Na (N O2)2.","Acta Crystallographica B (39,1983-)","1987","43","","160","164","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105351","11.21","","6.998","","8.972","","90","","143.1","","90","","422.595","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Ag (P S3)","","- Ag P S3 -","- Ag P S3 -","- Ag4 P4 S12 -","4","0.5","","Khodadad, P.; Rodier, N.; Toffoli, P.","Structure cristalline de l'hexathiodimetaphosphate d'argent, Ag2 P2 S6","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3561","3564","10.1107/S0567740878011590","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105352","16.558","","4.788","","6.385","","90","","90","","90","","506.201","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ag Sr -","- Ag Sr -","- Ag8 Sr8 -","8","1","","Merlo, F.; Fornasini, M.L.","The structures of alpha-Ca Cu, beta-Ca Cu, Sr Ag and Ba Ag: Four different stacking variants based on noble-metal- centered trigonal prisms","Acta Crystallographica B (24,1968-38,1982)","1981","37","","500","503","10.1107/S0567740881003476","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105353","5.6032","","5.6032","","22.504","","90","","90","","120","","611.875","","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","Ag1.12 Cd.05 Al11 O17.11","","- Ag1.12 Al11 Cd0.05 O17.11 -","- Ag1.122 Al11 Cd0.048 O17.1109 -","- Ag2.244 Al22 Cd0.096 O34.2218 -","2","0.0833333","","Farrington, G.C.; Edstroem, K.; Thomas, J.O.","A single-crystal x-ray diffraction study of the ion exchange of Cd2+ into Ag+ beta-alumina","Acta Crystallographica B (39,1983-)","1991","47","","643","650","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105354","5.21","","5.21","","38.7","","90","","90","","120","","909.739","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Ag1.15 Mg9 Zn16.85 -","- Ag1.143 Mg9 Zn16.857 -","- Ag2.286 Mg18 Zn33.714 -","2","0.0555556","","Komura, Y.; Tokunaga, K.","Structural studies of stacking variants in Mg-base Friauf-Laves-phases","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1548","1554","10.1107/S0567740880006565","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105355","5.5914","","5.5914","","22.43","","90","","90","","120","","607.297","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Ag1.22 Al11 O17.11 -","- Ag1.221 Al11 O17.111 -","- Ag2.442 Al22 O34.222 -","2","0.0833333","","Edstroem, K.; Thomas, J.O.; Farrington, G.C.","A single-crystal x-ray diffraction study of the ion exchange of Cd2+ into Ag+ beta-alumina","Acta Crystallographica B (39,1983-)","1991","47","","643","650","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105356","6.992","","8.712","","10.818","","64.24","","66.51","","76.27","","542.659","","","","","","","","","","","","","4","P -1","-P 1","2","","Ag2 Zn2 (Mo O4)3","","- Ag2 Mo3 O12 Zn2 -","- Ag2 Mo3 O12 Zn2 -","- Ag4 Mo6 O24 Zn4 -","2","1","","Mayer, M.; Perez, G.; Gicquel-Mayer, C.","Etude Structurale du Molybdate Double d'Argent et de Zinc Ag2 Zn2 Mo3 O12","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1035","1039","10.1107/S0567740881005013","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105357","29.21999","","12.67","","5.62","","90","","90","","90","","2080.62","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Ag2 Sn O3","","- Ag2 O3 Sn -","- Ag2 O3 Sn -","- Ag48 O72 Sn24 -","24","6","","Carlsson, A.; Linke, C.; Svensson, C.; Bovin, J.O.; Oku, T.; Wallenberg, L.R.; Jansen, M.","Modulated structure of Ag2 Sn O3 studied by high-resolution electron microscopy","Acta Crystallographica B (39,1983-)","2000","56","","363","368","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105358","20.291","","11.797","","19.616","","90","","161.3","","90","","1505.45","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Ag2 (P S3)","","- Ag2 P S3 -","- Ag2 P S3 -","- Ag24 P12 S36 -","12","3","","Michelet, A.; Khodadad, P.; Rodier, N.; Toffoli, P.","Structure de l'hexathiodiphosphate(IV) d'argent","Acta Crystallographica B (24,1968-38,1982)","1982","38","","706","710","10.1107/S0567740882003914","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105359","4.987","","4.987","","4.987","","90","","90","","90","","124.028","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","Ag3 I S","","- Ag2.868 I S -","- Ag2.868 I S -","- Ag2.868 I S -","1","0.0208333","","Schulz, H.; Beyeler, H.U.; Perenthaler, E.","Structures and Phase Transition of beta- and gamma-Ag3 I S","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1017","1023","10.1107/S0567740881004974","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105360","6.8461","","5.132","","12.8232","","90","","90","","90","","450.533","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ag2 Br N O3 -","- Ag2 Br N O3 -","- Ag8 Br4 N4 O12 -","4","0.5","","Holmberg, B.; Persson, K.","The crystal structure of Ag2 Br N O3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3768","3772","10.1107/S0567740877012047","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105361","6.6566","","5.1113","","12.4887","","90","","90","","90","","424.914","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ag2 Cl N O3 -","- Ag2 Cl N O3 -","- Ag8 Cl4 N4 O12 -","4","0.5","","Persson, K.","Structure of disilver chloride nitrate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1432","1435","10.1107/S0567740879006610","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105362","10.947","","18.968","","5.3127","","90","","90","","90","","1103.14","","","","","","","","","","","","","5","P b a m","-P 2 2ab","55","","Ag2 Hg I2 (N O3)2 H2 O","","- Ag2 Hg I2 N2 O6 -","- Ag2 Hg I2 N2 O6 -","- Ag8 Hg4 I8 N8 O24 -","4","0.5","","Holmberg, B.; Persson, K.","Structure of Mercury Disilver Diiodide Dinitrate Monohydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","904","907","10.1107/S056774088200435X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105363","7.4354","","7.7759","","17.1338","","90","","90","","90","","990.624","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- Ag2 I N O3 -","- Ag2 I N O3 -","- Ag16 I8 N8 O24 -","8","2","","Persson, K.","The crystal structure of Ag2 I N O3","Acta Crystallographica B (24,1968-38,1982)","1979","35","","302","306","10.1107/S056774087900340X","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105364","12.67","","12.67","","9.332","","90","","90","","120","","1297.35","","","","","","","","","","","","","2","P 6/m","-P 6","175","","Gd Ag3.63","","- Ag3.63 Gd -","- Ag3.63 Gd -","- Ag50.82 Gd14 -","14","1.16667","","Kline, G.R.; Bailey, D.M.","The crystal structure of Gd Ag3.6","Acta Crystallographica B (24,1968-38,1982)","1971","27","","650","653","10.1107/S0567740871002711","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105365","6.6696","","6.6696","","4.1581","","90","","90","","90","","184.967","","","","","","","","","","","","","2","I 4/m","-I 4","87","","","","- Ag4 Lu -","- Ag4 Lu -","- Ag8 Lu2 -","2","0.125","","McMasters, O.D.; Gschneidner, K.A.jr.; Venteicher, R.F.","Crystallography of the silver-rich rare earth-silver intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1224","1229","10.1107/S0567740870003928","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105366","10.31","","8.07","","6.62","","90","","90","","90","","550.795","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ag4 Mn Sb2 S6","","- Ag4 Mn S6 Sb2 -","- Ag4 Mn S6 Sb2 -","- Ag8 Mn2 S12 Sb4 -","2","0.5","","Synecek, V.; Hruskova, J.","The crystal structure of samsonite, (Ag2 S)2 (Mn S) (Sb2 S3)","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1004","1006","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105367","10.42","","5.78","","8.95","","90","","90","","90","","539.037","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","Ag4 S O2 N2","","- Ag4 N2 O2 S -","- Ag4 N2 O2 S -","- Ag16 N8 O8 S4 -","4","1","","Kratky, C.; Popitsch, A.","Structure of Tetrasilver(I) Sulfamide","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1044","1048","10.1107/S0567740880005250","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105368","8.627","","8.627","","8.627","","90","","90","","90","","642.066","","","","","","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","Ag4 Te (N O3)2","","- Ag4 N2 O6 Te -","- Ag4 N2 O6 Te -","- Ag16 N8 O24 Te4 -","4","0.333333","","Bergerhoff, G.; Schultze-Rhonhof, E.","Die Kristallstruktur des beta-Tetraargentotellurnitrates, beta-Ag4 Te (N O3)2","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2645","2648","10.1107/S0567740869006182","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105369","8.173","","8.173","","8.173","","90","","90","","90","","545.939","","","","","","","","","","","","","4","P a -3","-P 2ac 2ab 3","205","","Ag4 Te (N O3)2","","- Ag4 N2 O6 Te -","- Ag4 N2 O6 Te -","- Ag16 N8 O24 Te4 -","4","0.166667","","Schultze-Rhonhof, E.","Die Kristallstruktur von alpha-Tetrasilbertelluriddinitrat","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2837","2840","10.1107/S0567740875009004","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105370","6.522","","19.616","","11.797","","90","","90","","93.58","","1506.31","","","","","","","","","","","","","3","P 1 1 21/b","-P 2bc","14","","","","- Ag4 P2 S6 -","- Ag4 P2 S6 -","- Ag24 P12 S36 -","6","1.5","","Michelet, A.; Toffoli, P.; Khodadad, P.; Rodier, N.","Structure de l'Hexathiodiphosphate(IV) d'Argent","Acta Crystallographica B (24,1968-38,1982)","1982","38","","706","710","10.1107/S0567740882003914","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105371","16.672","","6.534","","16.211","","90","","141.7","","90","","1094.49","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Ag4 (P2 S7)","","- Ag4 P2 S7 -","- Ag4 P2 S7 -","- Ag16 P8 S28 -","4","0.5","","Khodadad, P.; Toffoli, P.; Rodier, N.","Structure cristalline du pyrothiophosphate d'argent, Ag4 P2 S7","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1492","1494","10.1107/S0567740877006360","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105372","10.778","","16.211","","6.534","","90","","90","","106.8","","1092.91","","","","","","","","","","","","","3","B 1 1 2/b","-B 2b","15","","","","- Ag4 P2 S7 -","- Ag4 P2 S7 -","- Ag16 P8 S28 -","4","0.5","","Khodadad, P.; Rodier, N.; Toffoli, P.","Structure cristalline du pyrothiophosphate d'argent, Ag4 P2 S7","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1492","1494","10.1107/S0567740877006360","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105373","14.169","","11.598","","6.585","","90","","90","","90","","1082.13","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Ag4 (P2 Se6)","","- Ag4 P2 Se6 -","- Ag4 P2 Se6 -","- Ag16 P8 Se24 -","4","1","","Rodier, N.; Toffoli, P.; Khodadad, P.","Structure cristalline de l'hexaselenohypodiphosphate d'argent, Ag4 P2 Se6","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1779","1781","10.1107/S056774087800669X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105374","6.574","","6.574","","4.0686","","90","","90","","90","","175.835","","","","","","","","","","","","","2","I 4/m","-I 4","87","","","","- Ag4 Sc -","- Ag4 Sc -","- Ag8 Sc2 -","2","0.125","","Venteicher, R.F.; Gschneidner, K.A.jr.; McMasters, O.D.","Crystallography of the silver-rich rare earth-silver intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1224","1229","10.1107/S0567740870003928","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105375","5.6201","","5.6201","","4.6439","","90","","90","","120","","127.029","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","","","- Ag5 Eu -","- Ag5 Eu -","- Ag5 Eu -","1","0.0416667","","Gschneidner, K.A.jr.; McMasters, O.D.J.; Venteicher, R.F.","Crystallography of the silver-rich rare earth-silver intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1224","1229","10.1107/S0567740870003928","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105376","5.569","","5.569","","9.0775","","90","","90","","120","","243.81","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Ag5 La -","- Ag5 La -","- Ag10 La2 -","2","0.0833333","","McMasters, O.D.; Venteicher, R.F.; Gschneidner, K.A.jr.","Crystallography of the silver-rich rare earth-silver intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1224","1229","10.1107/S0567740870003928","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105377","10.264","","5.259","","8.052","","90","","110.5","","90","","407.109","","","","","","","","","","","","","3","P 1 2/n 1","-P 2yac","13","","Ag6 Si2 O7","","- Ag6 O7 Si2 -","- Ag6 O7 Si2 -","- Ag12 O14 Si4 -","2","0.5","","Jansen, M.","Silber(I)-disilikat","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3584","3586","10.1107/S0567740877011571","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105378","23.97","","24.88","","6.361","","90","","90","","110.85","","3545.11","","","","","","","","","","","","","3","B 1 1 2/b","-B 2b","15","","Ag7 (P S4) (P2 S7)","","- Ag7.15 P3 S11 -","- Ag7.15 P3 S11 -","- Ag57.2 P24 S88 -","8","1","","Khodadad, P.; Rodier, N.; Toffoli, P.","Structure du tetrathiomonophosphate(V) heptathiodiphosphate(V) d'argent","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2374","2378","10.1107/S0567740882008838","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105379","7.823","","7.712","","10.885","","90","","90","","90","","656.703","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ag8 Ge Se6 -","- Ag8 Ge Se6 -","- Ag16 Ge2 Se12 -","2","0.5","","Carre, D.; Ollitrault-Fichet, R.; Flahaut, J.","Structure de Ag8 Ge Se6 beta","Acta Crystallographica B (24,1968-38,1982)","1980","36","","245","249","10.1107/S0567740880003032","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105380","11.566","","11.566","","11.566","","90","","90","","90","","1547.21","","","","","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Ag8 Ge Te6 -","- Ag7.992 Ge Te6.002 -","- Ag31.968 Ge4 Te24.008 -","4","0.0416667","","Laruelle, P.; Katty, A.; Rysanek, N.","Structure cristalline de Ag8 Ge Te6 (gamma)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","692","696","10.1107/S0567740876003804","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105381","7.005","","7.005","","17.75","","90","","90","","90","","870.993","","","","","","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","","Ag8 S2 Si O4","","- Ag8 O4 S2 Si -","- Ag8 O4 S2 Si -","- Ag32 O16 S8 Si4 -","4","0.125","","Schultze-Rhonhof, E.","Die Kristallstruktur des Silbersulfidorthosilicates, Ag8 S2 Si O4","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2553","2558","10.1107/S0567740874007588","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105382","5.9","","6.4","","8.7","","90","","90","","90","","328.512","","","","","","","","","","","","","2","I m m 2","I 2 -2","44","","","","- Ag8 S -","- Ag8 S -","- Ag16 S2 -","2","0.25","","Hashimoto, H.; Yu, Y.-D.; Guan, R.; Makita, Y.","Electron-microscope study of the structure of Ag8 S formed in the initial stage of silver sulfidation","Acta Crystallographica B (39,1983-)","1995","51","","149","155","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105383","11.126","","11.126","","11.126","","90","","90","","90","","1377.26","","","","","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Ag9 Ga Se6 -","- Ag9 Ga Se6 -","- Ag36 Ga4 Se24 -","4","0.333333","","Loiseleur, H.; Faure, R.; Roubin, M.; Deloume, J.P.","Structure cristalline de la phase Ag9 Ga Se6-beta","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3189","3193","10.1107/S0567740878010468","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105384","9.922","","9.922","","9.922","","90","","90","","90","","976.782","","","","","","","","","","","","","2","P -4 3 m","P -4 2 3","215","","","","- Ag9 In4 -","- Ag9 In4 -","- Ag36 In16 -","4","0.166667","","Tozer, D.J.N.; Brezard, R.; Pearson, W.B.; Brandon, J.K.","Gamma-brasses with I and P cells","Acta Crystallographica B (24,1968-38,1982)","1977","33","","527","537","10.1107/S0567740877003987","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105385","4.6","","15.45","","4.76","","90","","90","","90","","338.293","","","","","","","","","","","","","3","C m m m","-C 2 2","65","","Ag3 Tl Te2","","- Ag3 Te2 Tl -","- Ag3 Te2 Tl -","- Ag6 Te4 Tl2 -","2","0.125","","Gelato, L.M.; Penzo, M.; Parthe, E.; Cenzual, K.","Inorganic structure types with revised space groups.I.","Acta Crystallographica B (39,1983-)","1991","47","","433","439","10.1107/s0108768191000903","","","","","","","","","","","","","","","","","","","","","has coordinates","194197","2020-10-21","18:00:00",""
"2105386","4.2117","","4.2117","","4.2117","","90","","90","","90","","74.709","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Ag3 Tm -","- Ag3 Tm -","- Ag3 Tm -","1","0.0208333","","Venteicher, R.F.; McMasters, O.D.; Gschneidner, K.A.jr.","Crystallography of the silver-rich rare earth-silver intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1224","1229","10.1107/S0567740870003928","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105387","8.148","","8.148","","8.148","","113.45","","113.45","","113.45","","341.64","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","","","- Au Cl O -","- Au Cl O -","- Au6 Cl6 O6 -","6","1","","Rumpel, H.; Schwarzmann, E.; Jones, P.G.; Sheldrick, G.M.","Gold(III) chloride oxide","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2380","2381","10.1107/S0567740879009365","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105388","8.671","","6.386","","12.243","","90","","95.37","","90","","674.956","","","","","","","","","","","","","3","P 1 c 1","P -2yc","7","","K Au Cl4","","- Au Cl4 K -","- Au Cl4 K -","- Au4 Cl16 K4 -","4","2","","Bonamico, M.; Dessy, G.","The crystal structure of anhydrous potassium tetrachloroaurate(III)","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1735","1736","10.1107/S0567740873005406","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105389","4.8807","","4.8807","","4.8807","","90","","90","","90","","116.264","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Au V3 -","- Au0.999 V3.001 -","- Au1.998 V6.002 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","10.1107/S0567740868001937","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105390","12.827","","10.52","","3.838","","90","","90","","90","","517.9","","","","","","","","","","","","","2","F d d 2","F 2 -2d","43","","","","- Au2 O3 -","- Au2 O3 -","- Au16 O24 -","8","0.5","","Sheldrick, G.M.; Jones, P.G.; Schwarzmann, E.; Rumpel, H.","Gold(III) oxide","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1435","1437","10.1107/S0567740879006622","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105391","5.863","","14.439","","4.674","","90","","108.39","","90","","375.474","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Au2 P3 -","- Au2 P3 -","- Au8 P12 -","4","0.5","","Moeller, M.H.; Jeitschko, W.","The crystal structures of Au P3 and Au7 P10 I, polyphosphides with weak Au-Au interactions","Acta Crystallographica B (24,1968-38,1982)","1979","35","","573","579","10.1107/S0567740879004180","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105392","9.818","","9.818","","9.818","","90","","90","","90","","946.388","","","","","","","","","","","","","3","I -4 3 d","I -4bd 2c 3","220","","Sb4 Au3 Y3","","- Au3 Sb4 Y3 -","- Au3 Sb4 Y3 -","- Au12 Sb16 Y12 -","4","0.0833333","","Dwight, A.E.","Yttrium-gold-antimony","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1579","1581","10.1107/S0567740877006530","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105393","6.398","","6.398","","4.046","","90","","90","","90","","165.621","","","","","","","","","","","","","2","I 4/m","-I 4","87","","(Au3.96 Cr0.04) Cr","","- Au3.96 Cr1.04 -","- Au3.96 Cr1.04 -","- Au7.92 Cr2.08 -","2","0.125","","Watanabe, Y.; Iwasaki, H.","Lattice modulation in the Mo Ni4-type structure of Au4 Cr","Acta Crystallographica B (39,1983-)","1984","40","","373","376","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105394","12.6","","12.6","","4","","90","","90","","90","","635.04","","","","","","","","","","","","","2","P 4/m","-P 4","83","","","","- Au31 Mn9 -","- Au31 Mn9 -","- Au31 Mn9 -","1","0.125","","Watanabe, D.; Hiraga, K.; Terasaki, O.; Shindo, D.; Hirabayashi, M.","A study of the ordered structures of the Au-Mn system by high-voltage high-resolution microscopy","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2550","2554","10.1107/S0567740880009417","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105395","14.927","","14.927","","9.441","","90","","90","","120","","1821.77","","","","","","","","","","","","","2","P 63/m c m","-P 6c 2","193","","","","- Au41 Mg13 -","- Au41 Mg13 -","- Au82 Mg26 -","2","0.0833333","","Sato, H.; Toth, R.S.; Schubert, K.; Burkhardt, K.","Die Struktur der Phase Au77 Mg23","Acta Crystallographica B (24,1968-38,1982)","1968","24","","137","142","10.1107/S0567740868001809","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105396","7.765","","7.745","","9.076","","90","","100.3","","90","","537.034","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","Pr Au6","","- Au6 Pr -","- Au6 Pr -","- Au24 Pr4 -","4","0.5","","Moreau, J.M.; Parthe, E.","The crystal structures of the rare-earth hexaaurides R Au6","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1743","1748","10.1107/S0567740874005723","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105397","10.395","","10.395","","9.706","","90","","90","","90","","1048.79","","","","","","","","","","","","","2","P 42/n c m :2","-P 4ac 2ac","138","","Sm Au6","","- Au6 Sm -","- Au6 Sm -","- Au48 Sm8 -","8","0.5","","Moreau, J.M.; Flack, H.D.; Parthe, E.","Refinement of Sm Au6","Acta Crystallographica B (24,1968-38,1982)","1974","30","","820","821","10.1107/S0567740874003797","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105398","6.18","","6.18","","11.122","","90","","90","","120","","367.867","","","","","","","","","","","","","3","P -3 1 m","-P 3 2","162","","Au7 P10 I","","- Au7 I P10 -","- Au7 I P10 -","- Au7 I P10 -","1","0.0833333","","Jeitschko, W.; Moeller, M.H.","The crystal structures of Au P3 and Au7 P10 I, polyphosphides with weak Au-Au interactions","Acta Crystallographica B (24,1968-38,1982)","1979","35","","573","579","10.1107/S0567740879004180","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105399","9.829","","9.829","","9.829","","90","","90","","90","","949.572","","","","","","","","","","","","","2","P -4 3 m","P -4 2 3","215","","","","- Au9 In4 -","- Au9 In4 -","- Au36 In16 -","4","0.166667","","Brandon, J.K.; Pearson, W.B.; Brezard, R.; Tozer, D.J.N.","Gamma-brasses with I and P cells","Acta Crystallographica B (24,1968-38,1982)","1977","33","","527","537","10.1107/S0567740877003987","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105400","6.593","","12.063","","4.343","","90","","90","","90","","345.405","","","","","","","","","","","","","3","P n c a","-P 2a 2n","60","","Eu B2 O4","","- B2 Eu O4 -","- B2 Eu O4 -","- B8 Eu4 O16 -","4","0.5","","Adachi, G.Y.; Shiokawa, J.; Machida, K.","Structure of Divalent-Europium Metaborate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","149","151","10.1107/S056774087900279X","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105401","7.3056","","31.1632","","9.1659","","90","","90","","90","","2086.76","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","K Nb O B2 O5","","- B2 K Nb O6 -","- B2 K Nb O6 -","- B32 K16 Nb16 O96 -","16","4","","Schmid, S.; Wagner, T.","Structure of K Nb O B2 O5 - a commensurately modulated structure","Acta Crystallographica B (39,1983-)","2005","61","","361","366","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105402","11.107","","6.627","","11.044","","90","","91.04","","90","","812.772","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Bi4 B2 O9","","- B2 Bi4 O9 -","- B2 Bi4 O9 -","- B8 Bi16 O36 -","4","1","","Perloff, A.; Hyman, A.","The crystal structure of bismuth (2/1) borate, (Bi2 O3 B2 O3)2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2007","2011","10.1107/S0567740872005436","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105403","4.613","","7.803","","4.129","","90","","90","","90","","148.624","","","","","","","","","","","","","2","C c m 21","C 2c -2c","36","","","","- B2 O3 -","- B2 O3 -","- B8 O12 -","4","0.5","","Shannon, R.D.; Prewitt, C.T.","Crystal structure of a high-pressure form of B2 O3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","869","874","10.1107/S0567740868003304","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105404","4.3358","","4.3358","","8.3397","","90","","90","","120","","135.775","","","","","","","","","","","","","2","P 31","P 31","144","","","","- B2 O3 -","- B2 O3 -","- B6 O9 -","3","1","","Gorres, B.T.; Montgomery, P.W.; Knutson, C.D.; Gurr, G.E.","The crystal structure of trigonal diboron trioxide","Acta Crystallographica B (24,1968-38,1982)","1970","26","","906","915","10.1107/S0567740870003369","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105405","11.672","","11.672","","5.698","","90","","90","","90","","776.27","","","","","","","","","","","","","3","I -4 2 d","I -4 2bw","122","","Pd B2 O4","","- B2 O4 Pd -","- B2 O4 Pd -","- B24 O48 Pd12 -","12","0.75","","Schmid, H.; Depmeier, W.","Palladium metaborate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","605","606","10.1107/S0567740882003495","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105406","9.2792","","8.9103","","13.3719","","90","","90","","90","","1105.59","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Ca (B F4)2","","- B2 Ca F8 -","- B2 Ca F8 -","- B16 Ca8 F64 -","8","1","","Brown, W.E.; Schroeder, L.W.; Jordan, T.H.; Dickens, B.","The crystal structure of Ca (B F4)2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","669","672","10.1107/S0567740875003597","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105407","11.38","","6.382","","11.304","","90","","90","","90","","820.977","","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","Ca B2 O4","","- B2 Ca O4 -","- B2 Ca O4 -","- B24 Ca12 O48 -","12","3","","Remeika, J.P.; Marezio, M.; Dernier, P.D.","The Crystal Structure of the High Pressure Phase Ca B2 O4 (III)","Acta Crystallographica B (24,1968-38,1982)","1969","25","","955","964","10.1107/S0567740869003244","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105408","9.008","","9.008","","9.008","","90","","90","","90","","730.946","","","","","","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","Ca (B2 O4)","","- B2 Ca O4 -","- B2 Ca O4 -","- B24 Ca12 O48 -","12","0.5","","Marezio, M.; Dernier, P.D.; Remeika, J.P.","The crystal structure of the high pressure phase, Ca B2 O4 (IV), and polymorphism in Ca B2 O4","Acta Crystallographica B (24,1968-38,1982)","1969","25","","965","970","10.1107/S0567740869003256","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105409","8.847","","8.847","","10.321","","90","","90","","120","","699.591","","","","","","","","","","","","","3","R 3 :H","R 3","146","","(B N)3 Cl6","","- B3 Cl6 N3 -","- B3 Cl6 N3 -","- B9 Cl18 N9 -","3","0.333333","","Groeneveld, W.L.; Verschoor, G.C.; Haasnoot, J.G.; Romers, C.","On the crystal and molecular structure of hexachloroborazine","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2070","2073","10.1107/S0567740872005540","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105410","6.151","","6.151","","6.151","","91.8","","91.8","","91.8","","232.37","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","B3 N3 Cl6","","- B3 Cl6 N3 -","- B3 Cl6 N3 -","- B3 Cl6 N3 -","1","0.166667","","Mueller, U.","Die Kristallstruktur von Hexachloroborazol","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1997","2003","10.1107/S0567740871005235","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105411","7.56","","7.56","","3.512","","90","","90","","120","","173.832","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Zr Ir3 B3.76","","- B3.76 Ir3 Zr -","- B3.76 Ir3 Zr -","- B7.52 Ir6 Zr2 -","2","0.166667","","Rogl, P.","The crystal structure of Zr Ir3 B4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","721","724","10.1107/S0567740878003945","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105412","8.147","","20.08499","","10.513","","90","","109.32","","90","","1623.39","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","K (B (S O3 Cl)4)","","- B Cl4 K O12 S4 -","- B Cl4 K O12 S4 -","- B4 Cl16 K4 O48 S16 -","4","1","","Schomaker, V.; Marsh, R.E.","Potassium tetrachlorosulfatoborate: change in space group","Acta Crystallographica B (24,1968-38,1982)","1980","36","","219","220","10.1107/S0567740880002932","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105413","5.741","","3.232","","6.634","","90","","90","","90","","123.093","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Mo Co B","","- B Co Mo -","- B Co Mo -","- B4 Co4 Mo4 -","4","0.5","","Jeitschko, W.","The crystal structure of Mo Co B and related compounds","Acta Crystallographica B (24,1968-38,1982)","1968","24","","930","934","10.1107/S0567740868003432","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105414","3.266","","17.177","","5.947","","90","","90","","90","","333.627","","","","","","","","","","","","","3","P m m n :2","-P 2ab 2a","59","","Nb Co B","","- B Co Nb -","- B Co0.982 Nb -","- B10 Co9.82 Nb10 -","10","1.25","","Shoemaker, D.P.; Kripyakevich, P.I.; Kuz'ma, Yu.B.; Brink-Shoemaker, C.; Voroshilov, Yu.V.","The crystal structure of (Nb Co B)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","257","261","10.1107/S0567740871002061","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105415","9.218","","9.218","","9.207","","90","","90","","120","","677.52","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","B (O Te F5)3","","- B F15 O3 Te3 -","- B F15 O3 Te3 -","- B2 F30 O6 Te6 -","2","0.166667","","Sawyer, J.F.; Schrobilgen, G.J.D.","Tris(pentafluorotellurato(VI))boron(III)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1561","1563","10.1107/S0567740882006384","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105416","4.6435","","4.6435","","5.2592","","90","","90","","90","","113.399","","","","","","","","","","","","","3","P 42/m n m","-P 4n 2n","136","","Li3 (B N2)","","- B Li3 N2 -","- B Li3 N2 -","- B2 Li6 N4 -","2","0.125","","Penzo, M.; Cenzual, K.; Gelato, L.M.; Parthe, E.","Inorganic structure types with revised space groups.I.","Acta Crystallographica B (39,1983-)","1991","47","","433","439","10.1107/s0108768191000903","","","","","","","","","","","","","","","","","","","","","has coordinates","194197","2020-10-21","18:00:00",""
"2105417","10.057","","8.618","","4.49","","90","","90","","90","","389.154","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Ni2 Nb B O6","","- B Nb Ni2 O6 -","- B Nb Ni2 O6 -","- B4 Nb4 Ni8 O24 -","4","0.5","","Modrick, M.A.; Ansell, G.B.; Wondre, F.R.; Wanklyn, B.M.; Leonowicz, M.E.","The Structure of Dinickel Niobium(V) Boron Oxide Ni2 Nb B O6","Acta Crystallographica B (24,1968-38,1982)","1982","38","","892","893","10.1107/S0567740882004300","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105418","3.353","","19.665","","19.627","","88.77","","69.71","","69.24","","1127.41","","","","","","","","","","","","","3","P -1","-P 1","2","","Cu15 (B2 O5)2 (B O3)6 O2","","- B10 Cu15 O30 -","- B10 Cu15 O30 -","- B20 Cu30 O60 -","2","1","","Behm, H.","Pentadecacopper(II) Bisdiborate Hexaorthoborate Dioxide","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2781","2784","10.1107/S0567740882009947","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105419","6.833","","7.01","","11.125","","85.89","","102","","119.56","","453.092","","","","","","","","","","","","","3","P -1","-P 1","2","","Pb6 B10 O21","","- B10 O21 Pb6 -","- B10 O21 Pb6 -","- B10 O21 Pb6 -","1","0.5","","Krogh-Moe, J.; Wold-Hansen, P.S.","The crystal structure of hexalead pentaborate, (Pb O)6 (B2 O3)5","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2242","2246","10.1107/S0567740873006412","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105420","5.231","","5.231","","5.231","","69.5","","69.5","","69.5","","121.285","","","","","","","","","","","","","2","R -3 m :R","-P 3* 2","166","","B12 (P1.36 B0.64)","","- B12.64 P1.36 -","- B12.64 P1.36 -","- B12.64 P1.36 -","1","0.0833333","","Amberger, E.; Rauh, P.A.","Struktur des borreichen Borphosphids","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2549","2553","10.1107/S0567740874007576","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105421","9.734","","9.734","","7.279","","90","","90","","120","","597.29","","","","","","","","","","","","","5","P -3","-P 3","147","","Sr9.402 Na0.209 B0.996 O2 (P O4)6","","- B0.996 Na0.209 O26 P6 Sr9.402 -","- B Na0.208 O26 P6 Sr9.402 -","- B Na0.208 O26 P6 Sr9.402 -","1","0.166667","","Calvo, C.; Faggiani, R.; Krishnamachari, N.","The crystal structure of sodium strontium boron dioxide hexaphosphate - a deviant apatite","Acta Crystallographica B (24,1968-38,1982)","1975","31","","188","192","10.1107/S0567740875002336","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105422","3.9484","","8.692","","12.402","","90","","100.27","","90","","418.811","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ca2 (B O3) Cl","","- B Ca2 Cl O3 -","- B Ca2 Cl O3 -","- B4 Ca8 Cl4 O12 -","4","1","","Hanic, F.; Zak, Z.","The crystal structure of calcium borate chloride Ca Cl2 Ca3 (B O3)2","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1784","1787","10.1107/S0567740876006390","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105423","10.452","","10.452","","10.452","","90","","90","","90","","1141.82","","","","","","","","","","","","","5","F -4 3 m","F -4 2 3","216","","Ca3 Er3 Ge2 B O13","","- B Ca3 Er3 Ge2 O13 -","- B Ca3 Er3 Ge2 O13 -","- B4 Ca12 Er12 Ge8 O52 -","4","0.0416667","","Remeika, J.P.; Marezio, M.; Cooper, A.S.; Grey, I.E.; Chenavas, J.; Joubert, J.C.; Guitel, J.C.","The structure of calcium erbium germanium borate Ca3 Er3 Ge2 B O13, a sulphohalite-related compound","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1343","1346","10.1107/S056774088100589X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105424","7.41","","22.26","","7.44","","90","","90","","90","","1227.2","","","","","","","","","","","","","3","C c c a :2","-C 2a 2ac","68","","Lu Rh4 B4","","- B4 Lu Rh4 -","- B4 Lu Rh4 -","- B48 Lu12 Rh48 -","12","0.75","","Yvon, K.; Johnston, D.C.","Orthorhombic Lu Rh4 B4 -A new polytype of R T4 B4 stoichiometry","Acta Crystallographica B (24,1968-38,1982)","1982","38","","247","250","10.1107/S0567740882002490","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105425","13.714","","8.091","","8.631","","90","","90","","90","","957.696","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Zn (B4 O7)","","- B4 O7 Zn -","- B4 O7 Zn -","- B32 O56 Zn8 -","8","1","","Martinez-Carrera, S.; Martinez-Ripoll, M.; Garcia-Blanco, S.","The crystal structure of zinc diborate, Zn B4 O7","Acta Crystallographica B (24,1968-38,1982)","1971","27","","672","677","10.1107/S0567740871002759","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105426","8.83","","8.83","","5.072","","90","","90","","90","","395.458","","","","","","","","","","","","","2","P 42/n n m :1","P 4n 2 -1n","134","","(B12)4 B2 Ti1.87","","- B50 Ti1.87 -","- B50 Ti1.872 -","- B50 Ti1.872 -","1","0.0625","","Amberger, E.; Polbov, K.","Struktur des tetragonalen (B12)4 B2 Ti1.3...2.0","Acta Crystallographica B (24,1968-38,1982)","1975","31","","949","953","10.1107/S0567740875004268","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105427","8.824","","8.824","","5.027","","90","","90","","90","","391.417","","","","","","","","","","","","","2","P 42/n n m :1","P 4n 2 -1n","134","","(B12)4 B2 V1.54","","- B50 V1.54 -","- B50 V1.54 -","- B50 V1.54 -","1","0.0625","","Polborn, K.; Amberger, E.","Tetragonales Vanadiumborid (B12)4 B2 V1.5-1.9","Acta Crystallographica B (24,1968-38,1982)","1976","32","","974","975","10.1107/S056774087600438X","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105428","6.213","","8.521","","9.17","","90","","90","","90","","485.469","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Cs2 O (B2 O3)3","","- B6 Cs2 O10 -","- B6 Cs2 O10 -","- B12 Cs4 O20 -","2","0.5","","Krogh-Moe, J.","Refinement of the crystal structure of cesium triborate, Cs2 O (B2 O3)3","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1178","1180","10.1107/S0567740874004511","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105429","23.44","","23.44","","23.44","","90","","90","","90","","12878.7","","","","","","","","","","","","","2","F m -3 c","-F 4a 2 3","226","","Y B65.9","","- B65.9 Y -","- B65.864 Y -","- B1580.74 Y24 -","24","0.125","","Richards, S.M.; Kasper, J.S.","The crystal structure of Y B66","Acta Crystallographica B (24,1968-38,1982)","1969","25","","237","251","10.1107/S056774086900207X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105430","12.134","","12.134","","12.134","","90","","90","","90","","1786.54","","","","","","","","","","","","","4","F -4 3 c","F -4a 2 3","219","","Cr3 (B7 O13 Br)","","- B7 Br Cr3 O13 -","- B7 Br Cr3 O13 -","- B56 Br8 Cr24 O104 -","8","0.0833333","","Yvon, K.; Yoshida, M.; Schmid, H.; Kubel, F.","Cubic structure of chromium-bromine boracite at 298 and 113 K","Acta Crystallographica B (39,1983-)","1992","48","","30","32","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105431","12.141","","12.141","","12.1606","","90","","90","","90","","1792.52","","","","","","","","","","","","","4","P -4 21 c","P -4 2n","114","","Cr3 (B7 O13) Cl","","- B7 Cl Cr3 O13 -","- B7 Cl Cr3 O13 -","- B56 Cl8 Cr24 O104 -","8","1","","Schmid, H.; Yvon, K.; Kubel, F.; Mao, S.Y.","Tetragonal ferroelastic/antiferroelectric chromium-chlorine boracite, Cr3B7O13Cl, fron x-ray diffraction on a single-domain crystal at 230 K","Acta Crystallographica B (39,1983-)","1991","47","","692","696","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105432","8.56","","8.56","","13.2","","90","","90","","90","","967.212","","","","","","","","","","","","","3","P 41 2 2","P 4w 2c","91","","Ba B8 O13","","- B8 Ba O13 -","- B8 Ba O13 -","- B32 Ba4 O52 -","4","0.5","","Ihara, M.; Krogh-Moe, J.","On the crystal structure of barium tetraborate, Ba O (B2 O3)4","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2153","2154","10.1107/S0567740869005279","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105433","16.597","","12.469","","11.569","","90","","90","","90","","2394.18","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Ca K2 (B4 O5 (O H)4)2 (H2 O)8","","- B8 Ca H16 K2 O26 -","- B8 Ca H24 K2 O26 -","- B32 Ca4 H96 K8 O104 -","4","1","","Domenech, M.V.; Font-Altaba, M.; Solans, X.; Solans, J.","The calcium potassium tetraborate hydrate Ca K2 (B4 O5(O H)4)2 (H2 O)8","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2438","2441","10.1107/S0567740882008954","","","","","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2105434","4.435","","10.731","","4.24","","90","","90","","90","","201.79","","","","","","","","","","","","","3","P n m 21","P 2bc -2bc","31","","Eu B4 O7","","- B4 Eu O7 -","- B4 Eu O7 -","- B8 Eu2 O14 -","2","0.5","","Machida, K.I.; Shiokawa, J.; Adachi, G.Y.","Structure of Europium(II) Tetraborate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2008","2011","10.1107/S0567740880007820","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105435","5.958","","11.53","","3.465","","90","","90","","90","","238.031","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","Sm Fe B4","","- B4 Fe Sm -","- B4 Fe Sm -","- B16 Fe4 Sm4 -","4","0.5","","Yvon, K.; Braun, H.F.","Sm Fe B4 - A New Ternary Boride of the Y Cr B4 Type","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2400","2402","10.1107/S0567740880008837","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105436","7.548","","7.548","","3.487","","90","","90","","120","","172.047","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Hf Ir3 B4","","- B4 Hf Ir3 -","- B4 Hf Ir3 -","- B8 Hf2 Ir6 -","2","0.166667","","Rogl, P.","The crystal structure of Zr Ir3 B4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","721","724","10.1107/S0567740878003945","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105437","7.324","","7.324","","4.181","","90","","90","","90","","224.273","","","","","","","","","","","","","2","P 4/m b m","-P 4 2ab","127","","La B4","","- B4 La -","- B4 La -","- B16 La4 -","4","0.25","","Kato, K.; Kawai, S.; Oshima, C.; Kawada, I.","Lanthanum tetraboride","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2933","2934","10.1107/S0567740874008570","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105438","7.541","","7.541","","4.012","","90","","90","","90","","228.149","","","","","","","","","","","","","3","P 42/n :2","-P 4bc","86","","La Ru4 B4","","- B4 La Ru4 -","- B4 La Ru4 -","- B8 La2 Ru8 -","2","0.25","","Gruettner, A.; Yvon, K.","Lanthanum ruthenium boride, La Ru4 B4","Acta Crystallographica B (24,1968-38,1982)","1979","35","","451","453","10.1107/S0567740879003757","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105439","11.3416","0.0003","9.0552","0.0003","11.803","0.0004","90","","109.413","0.002","90","","1143.26","0.06","295","2","295","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C7 H13 F3 N3 O2 P -","- C7 H13 F3 N3 O2 P -","- C28 H52 F12 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S0108768113002656","","","0.71073","MoKα","","0.0423","0.0359","","","0.0888","0.0936","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105440","10.1526","0.0004","12.902","0.0006","18.5334","0.0009","90","","92.724","0.004","90","","2424.93","0.19","295","2","295","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H32 Cl2 N3 O2 P -","- C21 H32 Cl2 N3 O2 P -","- C84 H128 Cl8 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S0108768113002656","","","0.71073","MoKα","","0.0649","0.0525","","","0.1379","0.1464","","","","","","1.015","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105441","10.0375","0.0002","23.0525","0.0007","10.17","0.0003","90","","96.809","0.002","90","","2336.63","0.11","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H24 Cl2 N3 O2 P -","- C23 H24 Cl2 N3 O2 P -","- C92 H96 Cl8 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S0108768113002656","","","0.71073","MoKα","","0.0664","0.0501","","","0.1061","0.1139","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105442","9.7455","0.0002","10.0122","0.0003","11.7163","0.0003","66.278","0.003","67.729","0.002","84.121","0.002","966.85","0.05","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C15 H24 Cl2 N3 O2 P -","- C15 H24 Cl2 N3 O2 P -","- C30 H48 Cl4 N6 O4 P2 -","2","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S0108768113002656","","","0.71073","MoKα","","0.0768","0.0547","","0.0674","0.0609","0.0674","","","","","","0.9719","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105443","28.7452","0.0004","27.0276","0.0004","15.7252","0.0001","90","","95.827","0.001","90","","12154","0.3","20","","20","","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin 1-undecanol hydrate","","","- C80.75 H175.5 O82.25 -","- C80.8 H174.45 O81.8 -","- C323.2 H697.8 O327.2 -","4","1","EB5023","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S0108768113001778","","neutron","1.4616","neutron","","0.1486","0.1237","","","0.2876","0.3089","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105444","28.725","0.003","27.195","0.003","15.838","0.002","90","","95.92","0.01","90","","12306","2","277","2","277","2","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin undecanol complex (water solvate)","","","- C79.46 H120.12 O73.55 -","- C79.678 H121.054 O74.048 -","- C318.712 H484.216 O296.192 -","4","1","EB5023","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S0108768113001778","","","0.9726","synchrotron","","0.0803","0.0794","","","0.2237","0.2264","","","","","","1.237","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105445","28.712","0.003","27.267","0.003","15.79","0.002","90","","95.4","0.01","90","","12307","2","277","2","277","2","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin n-decanol hydrate","","","- C78.5 H86.4 O73.2 -","- C78.53 H86.407 O73.153 -","- C314.12 H345.628 O292.612 -","4","1","EB5023","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S0108768113001778","","","0.9726","synchrotron","","0.089","0.0889","","","0.2574","0.2581","","","","","","1.463","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105446","5.10141","0.00012","5.53079","0.00013","9.0323","0.0002","79.0266","0.001","75.7579","0.0009","78.8261","0.0009","239.586","0.01","110","","110","","","","","","","","","3","P 1","P 1","1","n-butanol","","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","2","PS5021","Derollez, Patrick; Hédoux, Alain; Guinet, Yannick; Danède, Florence; Paccou, Laurent","Structure determination of the crystalline phase of <i>n</i>-butanol by powder X-ray diffraction and study of intermolecular associations by Raman spectroscopy","Acta Crystallographica Section B","2013","69","2","195","202","10.1107/S0108768113004849","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","0.028879","2.94","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2105447","12.456","0.007","6.4891","0.0004","11.338","0.003","90","","113.57","0.05","90","","840","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0998","0.055","","","0.098","0.1146","","","","","","1.082","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105448","12.451","0.006","6.4259","0.0004","11.317","0.002","90","","113.54","0.04","90","","830.1","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0941","0.0503","","","0.0944","0.1108","","","","","","1.057","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105449","12.421","0.007","6.2751","0.0004","11.273","0.003","90","","113.48","0.05","90","","805.9","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0987","0.0489","","","0.0922","0.1121","","","","","","1.067","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105450","12.406","0.01","6.1807","0.0006","11.236","0.004","90","","113.29","0.07","90","","791.3","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0919","0.0488","","","0.0882","0.1037","","","","","","1.062","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105451","12.142","0.011","6.1377","0.0006","11.231","0.005","90","","116.97","0.09","90","","746","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0774","0.0475","","","0.0852","0.0952","","","","","","1.096","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105452","12.037","0.009","6.0534","0.0004","11.211","0.004","90","","117.41","0.07","90","","725.2","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0756","0.0442","","","0.0872","0.0989","","","","","","1.097","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105453","11.976","0.013","6.0032","0.0004","11.199","0.004","90","","117.61","0.06","90","","713.5","0.9","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0767","0.0493","","","0.109","0.1233","","","","","","1.105","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105454","11.905","0.01","5.9492","0.0004","11.185","0.003","90","","117.79","0.04","90","","700.8","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.08","0.0487","","","0.0985","0.1141","","","","","","1.091","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105455","11.807","0.008","5.8748","0.0004","11.164","0.004","90","","117.98","0.06","90","","683.9","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-alaninium semi-oxalate hydrate","DL-alaninium semi-oxalate hydrate","","- C5 H11 N O7 -","- C5 H11 N O7 -","- C20 H44 N4 O28 -","4","1","GP5064","Zakharov, Boris A.; Boldyreva, Elena V.","A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds","Acta Crystallographica Section B","2013","69","3","271","280","10.1107/S2052519213011676","","","0.71073","MoKα","","0.0753","0.0475","","","0.1058","0.1206","","","","","","1.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105456","5.466","0.003","17.381","0.01","13.948","0.008","90","","92.079","0.011","90","","1324.3","1.3","100","2","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-oxo-N-(2-bromophenyl)-4H-chromene-2-carboxamide","","- C16 H10 Br N O3 -","- C16 H10 Br N O3 -","- C64 H40 Br4 N4 O12 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0386","0.035","","","0.0828","0.085","","","","","","1.075","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105457","23.047","0.008","4.8246","0.0015","12.075","0.004","90","","90","","90","","1342.7","0.8","100","2","100","","","","","","","","","5","P c a 21","P 2c -2ac","29","","4-oxo-N-(3-bromophenyl)-4H-chromene-2-carboxamide","","- C16 H10 Br N O3 -","- C16 H10 Br N O3 -","- C64 H40 Br4 N4 O12 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0234","0.0228","","","0.0622","0.0625","","","","","","1.046","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105458","5.722","0.005","7.968","0.007","14.558","0.013","96.004","0.013","99.996","0.015","92.558","0.015","648.7","1","100","2","100","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H10 Br N O3 -","- C16 H10 Br N O3 -","- C32 H20 Br2 N2 O6 -","2","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0566","0.0527","","","0.1474","0.1506","","","","","","1.161","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105459","12.3425","0.001","5.885","0.004","18.316","0.015","90","","99.543","0.013","90","","1312","1.4","100","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-oxo-N-(2-nitrophenyl)-4H-chromene-2-carboxamide","","- C16 H10 N2 O5 -","- C16 H10 N2 O5 -","- C64 H40 N8 O20 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.082","0.0672","","","0.1667","0.177","","","","","","1.164","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105460","4.7199","0.0012","15.345","0.005","19.338","0.006","90","","90","","90","","1400.6","0.7","100","2","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","4-oxo-N-(2-methoxyphenyl)-4H-chromene-2-carboxamide","","- C17 H13 N O4 -","- C17 H13 N O4 -","- C68 H52 N4 O16 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0408","0.039","","","0.0942","0.0952","","","","","","1.122","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105461","12.82","0.03","26.29","0.06","3.802","0.009","90","","90","","90","","1281","5","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","4-oxo-N-(3-methoxyphenyl)-4H-chromene-2-carboxamide","","- C17 H13 N O4 -","- C17 H13 N O4 -","- C68 H52 N4 O16 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.6889","synchrotron","","0.1682","0.103","","","0.2574","0.3337","","","","","","0.997","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105462","21.094","0.009","16.297","0.007","8.402","0.003","90","","90","","90","","2888","2","100","2","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C18 H15 N O3 -","- C18 H15 N O3 -","- C144 H120 N8 O24 -","8","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0755","0.0673","","","0.1311","0.1345","","","","","","1.218","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105463","14.327","0.004","8.468","0.002","12.708","0.003","90","","110.514","0.003","90","","1444","0.6","100","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-(4-methylphenyl)-7-Methoxy-4-oxo-4H-chromone-2-carboxamide","","- C18 H15 N O4 -","- C18 H15 N O4 -","- C72 H60 N4 O16 -","4","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","Mo-kα","","0.0492","0.0417","","","0.0981","0.1029","","","","","","1.066","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105464","7.4724","0.0005","9.3647","0.0004","10.5398","0.0005","88.283","0.013","71.173","0.001","72.42","0.001","663.61","0.06","120","2","120","","","","","","","","","4","P -1","-P 1","2","","N-methyl-4-oxo-N-phenyl-4H-chromene-2-carboxamide","","- C17 H13 N O3 -","- C17 H13 N O3 -","- C34 H26 N2 O6 -","2","1","PS5026","Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda","Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides","Acta Crystallographica Section B","2013","69","3","294","309","10.1107/S2052519213009676","","","0.71075","MoKα","","0.0484","0.0401","","","0.1069","0.1131","","","","","","1.143","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105465","5.213","0.0004","8.471","0.0007","7.2048","0.0006","90","","105.362","0.006","90","","306.79","0.04","110","2","110","2","","","","","","","","3","P 1 21 1","P 2yb","4","","R-(-)-2-methylpiperazine","","- C5 H12 N2 -","- C5 H12 N2 -","- C10 H24 N4 -","2","1","RY5050","Reibenspies, Joseph; Bhuvanesh, Nattamai","Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine","Acta Crystallographica Section B","2013","69","3","288","293","10.1107/S2052519213008713","","","1.54178","CuKα","","0.0366","0.0353","","","0.1024","0.1037","","","","","","1.012","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105466","5.209","0.0004","8.4798","0.0006","7.2037","0.0005","90","","105.254","0.005","90","","306.99","0.04","110","2","110","2","","","","","","","","3","P 1 21 1","P 2yb","4","","S-(+)-2-methylpiperazine","","- C5 H12 N2 -","- C5 H12 N2 -","- C10 H24 N4 -","2","1","RY5050","Reibenspies, Joseph; Bhuvanesh, Nattamai","Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine","Acta Crystallographica Section B","2013","69","3","288","293","10.1107/S2052519213008713","","","1.54178","CuKα","","0.0407","0.0383","","","0.1115","0.1153","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105467","6.0418","0.0003","11.5649","0.0005","7.1333","0.0003","90","","106.911","0.002","90","","476.87","0.04","110","2","110","2","","","","","","","","5","P 1 21 1","P 2yb","4","","R-(-)-2-methylpiperazinediium dibromide","","- C5 H14.71 Br2 N2 O0.36 -","- C5 H14.7 Br2 N2 O0.35 -","- C10 H29.4 Br4 N4 O0.7 -","2","1","RY5050","Reibenspies, Joseph; Bhuvanesh, Nattamai","Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine","Acta Crystallographica Section B","2013","69","3","288","293","10.1107/S2052519213008713","","","1.54178","CuKα","","0.0199","0.0196","","","0.0594","0.0597","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105468","6.0262","0.0003","11.555","0.0006","7.1392","0.0004","90","","107.018","0.003","90","","475.35","0.04","110","2","110","2","","","","","","","","5","P 1 21 1","P 2yb","4","","S-(+)-2-methylpiperazinediium dibromide","","- C5 H14.5 Br2 N2 O0.25 -","- C5 H14.5 Br2 N2 O0.25 -","- C10 H29 Br4 N4 O0.5 -","2","1","RY5050","Reibenspies, Joseph; Bhuvanesh, Nattamai","Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine","Acta Crystallographica Section B","2013","69","3","288","293","10.1107/S2052519213008713","","","1.54178","CuKα","","0.0186","0.0185","","","0.0503","0.0504","","","","","","1.089","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105469","13.512","0.0018","13.512","0.0018","39.022","0.005","90","","90","","120","","6169.9","1.4","293","2","293","2","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Al220.86 Cu13.7 Ta150 -","- Al220.844 Cu13.704 Ta149.96 -","- Al220.844 Cu13.704 Ta149.96 -","1","0.0416667","SN5123","Dshemuchadse, Julia; Bigler, Sandro; Simonov, Arkadiy; Weber, Thomas; Steurer, Walter","A new complex intermetallic phase in the system Al‒Cu‒Ta with familiar clusters and packing principles","Acta Crystallographica Section B","2013","69","3","238","248","10.1107/S2052519213012761","","","0.70926","MoKα1","","0.0296","0.0286","","","0.0614","0.0631","","","","","","1.221","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105470","9.8932","0.0017","10.5022","0.0019","19.228","0.004","79.853","0.003","81.589","0.002","62.86","0.002","1745.1","0.6","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C15 H24 F2 N3 O2 P -","- C15 H24 F2 N3 O2 P -","- C60 H96 F8 N12 O8 P4 -","4","2","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","0.71073","MoKα","","0.0492","0.0407","","","0.0982","0.1058","","","","","","1.049","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105471","8.7127","0.0004","10.9675","0.0008","16.8649","0.0009","90","","90","","90","","1611.55","0.16","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C13 H20 F2 N3 O3 P -","- C13 H20 F2 N3 O3 P -","- C52 H80 F8 N12 O12 P4 -","4","1","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","1.54178","CuKα","","0.0565","0.0435","","","0.1036","0.112","","","","","","1.021","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105472","6.4231","0.0002","9.1119","0.0003","13.6799","0.0004","90","","94.137","0.002","90","","798.55","0.04","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","tm16","","","- C16 H18 N O4 P -","- C16 H18 N O4 P -","- C32 H36 N2 O8 P2 -","2","1","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","0.71073","MoKα","","0.0612","0.0434","","","0.0979","0.1071","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105473","10.1842","0.0002","10.2741","0.0002","10.7121","0.0003","108.304","0.0008","94.3109","0.001","118.084","0.0009","904.95","0.04","293","2","293","2","","","","","","","","6","P -1","-P 1","2","pzn10","","","- C18 H15 Br N O3 P -","- C18 H15 Br N O3 P -","- C36 H30 Br2 N2 O6 P2 -","2","1","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","0.71073","MoKα","","0.058","0.0428","","","0.0977","0.106","","","","","","1.072","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105474","19.05","0.003","8.5308","0.0012","18.821","0.003","90","","97.341","0.006","90","","3033.6","0.8","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H40 N4 O3 P2 -","- C32 H40 N4 O3 P2 -","- C128 H160 N16 O12 P8 -","4","0.5","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","1.54178","CuKα","","0.0334","0.0332","","","0.0848","0.085","","","","","","1.055","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105475","13.4363","0.0009","20.3532","0.0013","9.8851","0.0006","90","","90","","90","","2703.3","0.3","90","2","90","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C28 H32 N4 O3 P2 -","- C28 H32 N4 O3 P2 -","- C112 H128 N16 O12 P8 -","4","0.5","SO5063","Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa","Hirshfeld surface analysis of new phosphoramidates","Acta Crystallographica Section B","2013","69","3","260","270","10.1107/S2052519213009445","","","0.71073","MoKα","","0.0431","0.0357","","","0.0953","0.1007","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105476","9.4644","0.0006","9.4644","0.0005","31.9063","0.0019","90","","90","","90","","2858","0.3","300","1","300","1","","","","","","","","3","P 4/m c c","-P 4 2c","124","","","","- I3 Nb10 Se40 -","- I3 Nb10 Se40 -","- I6 Nb20 Se80 -","2","0.125","WF5106","Zubko, Maciej; Kusz, Joachim; Prodan, Albert; Šturm, Sašo; van Midden, Herman J. P.; Bennett, J. Craig; Dubin, Grzegorz; Zupanič, Erik; Böhm, Horst","Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe~4~)~10/3~I","Acta Crystallographica Section B","2013","69","3","229","237","10.1107/S2052519213010336","","","0.71073","MoKα","","0.0482","0.032","","","0.0768","0.0806","","","","","","1.031","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105477","9.4415","0.0006","9.4235","0.0007","31.883","0.003","90","","92.352","0.008","90","","2834.3","0.4","100","1","100","1","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- I3 Nb10 Se40 -","- I3 Nb10 Se40 -","- I6 Nb20 Se80 -","2","0.5","WF5106","Zubko, Maciej; Kusz, Joachim; Prodan, Albert; Šturm, Sašo; van Midden, Herman J. P.; Bennett, J. Craig; Dubin, Grzegorz; Zupanič, Erik; Böhm, Horst","Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe~4~)~10/3~I","Acta Crystallographica Section B","2013","69","3","229","237","10.1107/S2052519213010336","","","1.54184","CuKα","","0.0905","0.0581","","","0.1351","0.153","","","","","","1.19","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105478","3.743","","3.743","","15.919","","90","","90","","120","","193.146","","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","epsilon Gallium Selenide","","- Ga Se -","- Ga Se -","- Ga4 Se4 -","4","0.333333","","Cenzual, K.; Gelato, L.M.; Penzo, M.; Parthe, E.","Inorganic structure types with revised space groups.I.","Acta Crystallographica B","1991","47","","433","439","10.1107/s0108768191000903","","","","","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2105479","7.6615","0.0007","7.6945","0.0006","8.0283","0.0006","78.182","0.007","73.785","0.007","81.448","0.007","442.71","0.07","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C2 H6 N2 S -","- C2 H6 N2 S -","- C8 H24 N8 S4 -","4","2","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.028","0.0233","","","0.0563","0.0586","","","","","","1.104","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105480","6.15884","0.00015","11.5953","0.0003","14.639","0.0004","90","","90","","90","","1045.42","0.05","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H8 N2 S -","- C3 H8 N2 S -","- C24 H64 N16 S8 -","8","1","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0316","0.0256","","","0.06","0.0625","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105481","6.56953","0.00019","8.7346","0.0003","16.2322","0.0005","90","","96.964","0.003","90","","924.57","0.05","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H15 N3 O S -","- C6 H15 N3 O S -","- C24 H60 N12 O4 S4 -","4","1","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0288","0.0246","","","0.0624","0.0648","","","","","","1.049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105482","6.4979","0.0002","7.0116","0.0003","16.7097","0.0006","90","","92.982","0.004","90","","760.27","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H12 N2 O S -","- C5 H12 N2 O S -","- C20 H48 N8 O4 S4 -","4","1","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0367","0.0297","","","0.0713","0.0749","","","","","","1.076","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105483","6.847","0.0004","7.0982","0.0004","8.6412","0.0003","106.676","0.005","105.448","0.005","90.679","0.004","386","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H12 N2 O S -","- C5 H12 N2 O S -","- C10 H24 N4 O2 S2 -","2","1","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0242","0.0228","","","0.059","0.0598","","","","","","1.059","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105484","5.4621","0.0002","12.0353","0.0004","10.9309","0.0004","90","","95.641","0.004","90","","715.1","0.04","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C5 H12 N2 S -","- C5 H12 N2 S -","- C20 H48 N8 S4 -","4","0.5","GP5065","Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena","Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns","Acta Crystallographica Section B","2013","69","4","405","413","10.1107/S2052519213013481","","","0.71073","MoKα","","0.0255","0.0224","","","0.0577","0.0593","","","","","","1.062","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105485","8.282","0.004","10.095","0.005","11.613","0.006","90.44","0.05","110.07","0.06","100.64","0.05","893.6","0.9","126","","126","","","","","","","","","4","P -1","-P 1","2","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","2","HW5024","Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot","Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions","Acta Crystallographica Section B","2013","69","4","336","343","10.1107/S2052519213013092","","","0.71073","MoKα","","0.0764","0.039","","","0.1116","0.1172","","","","","","0.942","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105486","15.473","0.008","5.849","0.003","10.131","0.005","90","","101.75","0.05","90","","897.7","0.8","250","","250","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","1","HW5024","Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot","Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions","Acta Crystallographica Section B","2013","69","4","336","343","10.1107/S2052519213013092","","neutron","0.87","neutron","","0.0963","0.066","","","0.1334","0.1402","","","","","","3.26","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105487","15.534","0.008","5.825","0.003","10.089","0.005","90","","101.52","0.05","90","","894.5","0.8","150","","150","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","1","HW5024","Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot","Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions","Acta Crystallographica Section B","2013","69","4","336","343","10.1107/S2052519213013092","","neutron","0.87","neutron","","0.0693","0.0581","","","0.1343","0.1385","","","","","","4.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105488","15.538","0.008","11.641","0.006","10.085","0.005","90","","101.46","0.05","90","","1787.8","1.6","138.5","","138.5","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H104 N24 O64 S16 -","8","2","HW5024","Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot","Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions","Acta Crystallographica Section B","2013","69","4","336","343","10.1107/S2052519213013092","","neutron","0.87","neutron","","0.1231","0.0832","","","0.1573","0.1657","","","","","","4.02","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105489","12.7","0.003","12.7","0.003","12.7","0.003","90","","90","","90","","2048.4","0.8","85","2","85","2","","","","","","","","4","I a -3","-I 2b 2c 3","206","tetralithium hypodiphosphate hexahydrate","","","- H12 Li4 O12 P2 -","- H12 Li4 O12 P2 -","- H96 Li32 O96 P16 -","8","0.166667","PI5015","Kinzhybalo, Vasyl; Mermer, Adrian; Lis, Tadeusz; Starynowicz, Przemysław","Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li~4~P~2~O~6~·6H~2~O","Acta Crystallographica Section B","2013","69","4","344","355","10.1107/S2052519213017442","","","0.7107","MoKα","","0.019","0.014","","","","0.013","","","","","","1.723","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105490","20.214","0.002","6.8155","0.0009","15.863","0.0019","90","","109.604","0.009","90","","2058.7","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H24 Cl N5 O2 -","- C22 H24 Cl N5 O2 -","- C88 H96 Cl4 N20 O8 -","4","1","ZB5028","Bruni, Giovanna; Maietta, Mariarosa; Scotti, Federico; Maggi, Lauretta; Bini, Marcella; Ferrari, Stefania; Capsoni, Doretta; Boiocchi, Massimo; Berbenni, Vittorio; Milanese, Chiara; Girella, Alessandro; Marini, Amedeo","Structure and properties of domperidone and its succinate salt","Acta Crystallographica Section B","2013","69","4","362","370","10.1107/S2052519213016989","","","0.71073","MoKα","","0.0955","0.0479","","","0.098","0.1167","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105491","6.3869","0.0015","8.9838","0.0015","23.094","0.007","89.89","0.02","82.52","0.03","86.52","0.03","1311.4","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H30 Cl N5 O6 -","- C26 H30 Cl N5 O6 -","- C52 H60 Cl2 N10 O12 -","2","1","ZB5028","Bruni, Giovanna; Maietta, Mariarosa; Scotti, Federico; Maggi, Lauretta; Bini, Marcella; Ferrari, Stefania; Capsoni, Doretta; Boiocchi, Massimo; Berbenni, Vittorio; Milanese, Chiara; Girella, Alessandro; Marini, Amedeo","Structure and properties of domperidone and its succinate salt","Acta Crystallographica Section B","2013","69","4","362","370","10.1107/S2052519213016989","","","0.71073","MoKα","","0.1067","0.0695","","","0.1268","0.1513","","","","","","1.095","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105492","9.5932","0.0003","7.8325","0.0003","11.9547","0.0004","90","","103.83","0.003","90","","872.22","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H14 N2 O2 -","- C8 H14 N2 O2 -","- C32 H56 N8 O8 -","4","1","ZB5029","Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom","The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam","Acta Crystallographica Section B","2013","69","4","371","378","10.1107/S2052519213015054","","","0.71073","MoKα","","0.0574","0.0414","","","0.1169","0.122","","","","","","1.012","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105493","9.302","0.0008","11.5223","0.0007","8.4172","0.0005","90","","95.966","0.007","90","","897.27","0.11","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H14 N2 O2 -","- C8 H14 N2 O2 -","- C32 H56 N8 O8 -","4","1","ZB5029","Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom","The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam","Acta Crystallographica Section B","2013","69","4","371","378","10.1107/S2052519213015054","","","0.71073","MoKα","","0.2165","0.0522","","","0.108","0.1461","","","","","","0.659","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105494","7.2006","0.0005","7.9639","0.0005","9.5468","0.0006","85.293","0.005","76.031","0.006","70.023","0.006","499.3","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H16 N2 O3 -","- C8 H16 N2 O3 -","- C16 H32 N4 O6 -","2","1","ZB5029","Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom","The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam","Acta Crystallographica Section B","2013","69","4","371","378","10.1107/S2052519213015054","","","0.71073","MoKα","","0.0791","0.047","","","0.1243","0.1337","","","","","","0.939","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105495","15.506","0.003","8.605","0.001","14.031","0.004","90","","96.69","0.02","90","","1859.4","0.7","","","","","","","","","","","","4","P 1 21/c 1","P 2yb","","chlorimipramine hydrochloride","","","- C19 H24 Cl2 N2 -","- C19 H24 Cl2 N2 -","- C76 H96 Cl8 N8 -","4","1","","Post, M. L.; Horn, A. S.","The crystal and molecular structure of the tricyclic antidepressant chlorimipramine hydrochloride: 3-chloro-5-(3-dimethylaminopropyl)-10,11-dihydro-5H-dibenz[b,f]azepine hydrochloride","Acta Crystallographica, Section B","1977","33","","2590","2595","10.1107/S0567740877008966","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105496","5.947","0.0004","10.4021","0.0005","13.5773","0.0007","90","","90","","90","","839.91","0.08","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H8 Fe O8 -","- C6 H8 Fe O8 -","- C24 H32 Fe4 O32 -","4","1","BP5057","Birsa Čelič, Tadeja; Jagličič, Zvonko; Lazar, Karoly; Zabukovec Logar, Nataša","Structure and magnetic properties of a new iron(II) citrate coordination polymer","Acta Crystallographica Section B","2013","69","5","490","495","10.1107/S2052519213023713","","","0.71073","MoKα","","0.039","0.0355","","","0.0947","0.1019","","","","","","0.81","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105497","9.4384","0.0007","9.4384","0.0007","29.75","0.003","90","","90","","90","","2650.2","0.4","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 Cr N8 O12 Rh4 -","- C16 H32 Cr N8 O12 Rh4 -","- C64 H128 Cr4 N32 O48 Rh16 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0583","0.045","","","0.0749","0.0776","","","","","","1.275","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105498","9.5725","0.0008","9.5725","0.0008","29.627","0.003","90","","90","","90","","2714.8","0.4","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 Mo N8 O12 Rh4 -","- C16 H32 Mo N8 O12 Rh4 -","- C64 H128 Mo4 N32 O48 Rh16 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0781","0.0608","","","0.0876","0.0913","","","","","","1.298","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105499","9.5905","0.0008","9.5905","0.0008","29.625","0.003","90","","90","","90","","2724.8","0.4","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 N8 O12 Rh4 W -","- C16 H32 N8 O12 Rh4 W -","- C64 H128 N32 O48 Rh16 W4 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0759","0.0504","","","0.0771","0.0816","","","","","","1.234","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105500","9.4232","0.0005","9.4232","0.0005","30.168","0.003","90","","90","","90","","2678.8","0.3","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 Cr N8 O12 Ru4 -","- C16 H32 Cr N8 O12 Ru4 -","- C64 H128 Cr4 N32 O48 Ru16 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0425","0.0383","","","0.0653","0.0663","","","","","","1.329","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105501","9.5504","0.0005","9.5504","0.0005","29.933","0.003","90","","90","","90","","2730.2","0.3","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 Mo N8 O12 Ru4 -","- C16 H32 Mo N8 O12 Ru4 -","- C64 H128 Mo4 N32 O48 Ru16 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.71069","MoKα","","0.0825","0.0559","","","0.0968","0.1047","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105502","9.5668","0.0007","9.5668","0.0007","29.98","0.003","90","","90","","90","","2743.9","0.4","296","2","296","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H32 N8 O12 Ru4 W -","- C16 H32 N8 O12 Ru4 W -","- C64 H128 N32 O48 Ru16 W4 -","4","0.25","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.7107","MoKα","","0.0421","0.0397","","","0.0687","0.0693","","","","","","1.257","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105503","12.978","0.002","13.576","0.003","14.498","0.003","112.405","0.005","101.362","0.004","106.816","0.005","2119.9","0.7","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H50.16 Cr N8 O13.08 Rh4 -","- C24 H48 Cr N8 O13.08 Rh4 -","- C48 H96 Cr2 N16 O26.16 Rh8 -","2","1","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.7107","MoKα","","0.1407","0.0886","","","0.119","0.133","","","","","","1.173","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105504","12.952","0.004","13.849","0.005","14.679","0.005","112.46","0.002","99.574","0.002","108.472","0.003","2180.4","1.3","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H52.88 Mo N8 O14.44 Rh4 -","- C24 H48 Mo N8 O14.436 Rh4 -","- C48 H96 Mo2 N16 O28.872 Rh8 -","2","1","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.7107","MoKα","","0.0462","0.0362","","","0.0746","0.0781","","","","","","1.088","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105505","15.567","0.004","15.778","0.004","19.221","0.005","87.72","0.006","89.872","0.006","78.448","0.005","4622","2","118","2","118","2","","","","","","","","6","P -1","-P 1","2","","","","- C32 H64 Mo N8 O12 Rh4 -","- C32 H64 Mo N8 O12 Rh4 -","- C128 H256 Mo4 N32 O48 Rh16 -","4","2","RY5054","Ebihara, Masahiro; Fuma, Yasuhiro","Two- and three-dimensional assembled structures constructed from amidate-bridged paddlewheel complexes with group 6 oxometallate ions","Acta Crystallographica Section B","2013","69","5","480","489","10.1107/S2052519213024068","","","0.7107","MoKα","","0.1192","0.0624","","","0.0922","0.1041","","","","","","1.021","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105506","37.8883","0.0018","4.7233","0.0002","11.6835","0.0012","90","","90","0.007","90","","2090.9","0.3","293","","293","","","","","","","","","3","X c","Xc","","","","","- C10 H14 O5 -","- C10 H14 O5 -","- C80 H112 O40 -","8","","DK5017","Jahangiri, Amita; Fleckhaus, Andre; Lidin, Sven; Strand, Daniel","Allotwinning in a molecular crystal: (1<i>R</i>,3<i>S</i>)-dimethyl 2-oxocyclohexane-1,3-dicarboxylate","Acta Crystallographica Section B","2013","69","5","509","513","10.1107/S2052519213018605","","","0.7107","MoKα","","0.0873","0.0497","","","0.1229","0.145","","","","","","1.34","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105507","6.8093","0.0008","13.3936","0.001","7.2786","0.001","90","","92.827","0.011","90","","663.01","0.13","30","","30","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- H2 Na O4 P -","- H2 Na O4 P -","- H16 Na8 O32 P8 -","8","2","AB0376","Ichikawa, M.; Gustafsson, T.; Olovsson, I.","Experimental Electron Density Study of NaH~2~PO~4~ at 30 K","Acta Crystallographica Section B","1998","54","1","29","34","10.1107/S0108768197009622","","","0.71073","MoKα","","0.0207","0.0207","","0.0303","0.0303","","","","1.202","1.202","1.202","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105508","6.9026","0.0008","9.7086","0.0009","12.201","0.002","77.138","0.009","74.345","0.01","75.477","0.008","751.55","0.17","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","Phenylphosphonic acid‒4,4'-bipyridyl (1/1).","","- C16 H15 N2 O3 P -","- C16 H15 N2 O3 P -","- C32 H30 N4 O6 P2 -","2","1","AB0379","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Chain, Sheet and Framework Structures in the Adducts of Phenylphosphonic Acid with 4,4'-Bipyridyl (1/1), Piperazine (2/1) and 1,4-Diazabicyclo[2.2.2]octane (2/1)","Acta Crystallographica Section B","1998","54","2","129","138","10.1107/S0108768197010124","","","0.7107","MoKα","","0.0672","0.0465","","0.1328","","0.125","","","1.066","","","1.192","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105509","6.0042","0.0009","19.746","0.003","8.651","0.002","90","","105.63","0.02","90","","987.7","0.3","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Phenylphosphonic acid‒piperazine (2/1)","","- C16 H24 N2 O6 P2 -","- C16 H24 N2 O6 P2 -","- C32 H48 N4 O12 P4 -","2","0.5","AB0379","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Chain, Sheet and Framework Structures in the Adducts of Phenylphosphonic Acid with 4,4'-Bipyridyl (1/1), Piperazine (2/1) and 1,4-Diazabicyclo[2.2.2]octane (2/1)","Acta Crystallographica Section B","1998","54","2","129","138","10.1107/S0108768197010124","","","0.7107","MoKα","","0.1055","0.0565","","0.1516","","0.1339","","","0.969","","","1.121","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105510","6.3607","0.0003","21.83","0.0011","14.5965","0.0009","90","","92.558","0.006","90","","2024.76","0.19","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Phenylphosphonic acid‒1,4-diazabicyclo[2.2.2]octane (2/1)","","- C18 H26 N2 O6 P2 -","- C18 H26 N2 O6 P2 -","- C72 H104 N8 O24 P8 -","4","1","AB0379","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Chain, Sheet and Framework Structures in the Adducts of Phenylphosphonic Acid with 4,4'-Bipyridyl (1/1), Piperazine (2/1) and 1,4-Diazabicyclo[2.2.2]octane (2/1)","Acta Crystallographica Section B","1998","54","2","129","138","10.1107/S0108768197010124","","","0.7107","MoKα","","0.0563","0.0377","","0.1006","","0.0939","","","1.036","","","1.122","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105511","11.1602","0.0012","10.8084","0.0012","14.001","0.002","90","","103.127","0.01","90","","1644.7","0.4","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,4'-Thiodiphenol-1,4,8,11-tetraazacyclotetradecane (2/1)","","- C34 H44 N4 O4 S2 -","- C34 H44 N4 O4 S2 -","- C68 H88 N8 O8 S4 -","2","0.5","AB0380","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Crystal Engineering Using Bis- and Tris-phenols. Adducts with 1,4,8,11-Tetraazacyclotetradecane (Cyclam): Isolated Ladders in the Adduct with 4,4'-Thiodiphenol, Tethered Ladders in the Adduct with 4,4'-Sulfonyldiphenol and Two Interwoven Three-Dimensional Networks in the Adduct with 1,1,1-Tris(4-hydroxyphenyl)ethane","Acta Crystallographica Section B","1998","54","2","139","150","10.1107/S0108768197010136","","","0.7107","MoKα","","0.1067","0.0454","","0.116","","0.1029","","","0.964","","","1.192","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105512","10.9345","0.001","11.006","0.001","14.35","0.002","79.532","0.01","86.739","0.01","87.471","0.01","1694.5","0.3","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'-Sulfonyldiphenol-1,4,8,11-tetraazacyclotetradecane (2/1)","","- C34 H44 N4 O8 S2 -","- C34 H44 N4 O8 S2 -","- C68 H88 N8 O16 S4 -","2","1","AB0380","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Crystal Engineering Using Bis- and Tris-phenols. Adducts with 1,4,8,11-Tetraazacyclotetradecane (Cyclam): Isolated Ladders in the Adduct with 4,4'-Thiodiphenol, Tethered Ladders in the Adduct with 4,4'-Sulfonyldiphenol and Two Interwoven Three-Dimensional Networks in the Adduct with 1,1,1-Tris(4-hydroxyphenyl)ethane","Acta Crystallographica Section B","1998","54","2","139","150","10.1107/S0108768197010136","","","0.7107","MoKα","","0.1116","0.0437","","","","0.1234","","","","","","0.972","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105513","8.2208","0.0011","16.245","0.002","17.337","0.002","81.694","0.013","89.656","0.014","86.468","0.012","2286.7","0.5","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","1,1,1-Tris(4-hydroxyphenyl)ethane-1,4,8,11-tetraazacyclotetradecane-methanol (2/1/1)","","- C51 H64 N4 O7 -","- C51 H64 N4 O7 -","- C102 H128 N8 O14 -","2","1","AB0380","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Crystal Engineering Using Bis- and Tris-phenols. Adducts with 1,4,8,11-Tetraazacyclotetradecane (Cyclam): Isolated Ladders in the Adduct with 4,4'-Thiodiphenol, Tethered Ladders in the Adduct with 4,4'-Sulfonyldiphenol and Two Interwoven Three-Dimensional Networks in the Adduct with 1,1,1-Tris(4-hydroxyphenyl)ethane","Acta Crystallographica Section B","1998","54","2","139","150","10.1107/S0108768197010136","","","0.7107","MoKα","","0.0942","0.0516","","","","0.1223","","","","","","1.001","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105514","12.151","0.0009","6.3202","0.0004","21.051","0.002","90","","98.875","0.01","90","","1597.3","0.2","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-Biphenol‒1,4-diazabicyclo[2.2.2]octane (1/1).","","- C18 H22 N2 O2 -","- C18 H22 N2 O2 -","- C72 H88 N8 O8 -","4","0.5","AB0381","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J.","Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane","Acta Crystallographica Section B","1998","54","2","151","161","10.1107/S0108768197010148","","","0.7107","MoKα","","0.0753","0.0433","","0.1081","","0.0976","","","1.022","","","1.2","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105515","9.4592","0.0007","10.6311","0.001","12.2085","0.0014","91.812","0.009","93.091","0.006","90.652","0.006","1225.2","0.2","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","4,4'-Biphenol‒1,2-diaminoethane‒methanol (2/1/1)","","- C27 H32 N2 O5 -","- C27 H32 N2 O5 -","- C54 H64 N4 O10 -","2","1","AB0381","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J.","Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane","Acta Crystallographica Section B","1998","54","2","151","161","10.1107/S0108768197010148","","","0.7107","MoKα","","0.0595","0.0427","","0.1266","","0.1189","","","1.07","","","1.168","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105516","8.2121","0.0005","5.3401","0.0003","14.6014","0.0009","90","","99.962","0.007","90","","630.67","0.07","294","1","294","1","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","4,4'-Biphenol‒1,2-diaminoethane (1/1)","","- C14 H18 N2 O2 -","- C14 H18 N2 O2 -","- C28 H36 N4 O4 -","2","0.5","AB0381","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J.","Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane","Acta Crystallographica Section B","1998","54","2","151","161","10.1107/S0108768197010148","","","0.7107","MoKα","","0.1035","0.0478","","0.1446","0.1297","","","","1.017","1.266","1.266","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105517","9.6781","0.0009","9.6781","0.0009","9.6781","0.0009","90","","90","","90","","906.51","0.15","98","","98","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","1.0462","neutron","","0.056","","","0.051","","","","","1.98","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105518","9.6555","0.0003","9.6555","0.0003","9.6555","0.0003","90","","90","","90","","900.17","0.05","20","","20","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","1.0462","neutron","","0.048","","","0.045","","","","","1.95","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105519","9.7525","0.0013","9.7525","0.0013","9.7525","0.0013","90","","90","","90","","927.6","0.2","295","","295","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","0.7023","neutron","","0.036","","","0.028","","","","","1.44","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105520","9.7799","0.001","9.7799","0.001","9.7799","0.001","90","","90","","90","","935.41","0.17","380","","380","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","0.7023","neutron","","0.032","","","0.03","","","","","1.58","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105521","9.6489","0.0009","9.6489","0.0009","9.6489","0.0009","90","","90","","90","","898.32","0.15","8","","8","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.5608","xray_tube","","0.016","","","0.02","","","","","1.782","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105522","9.6654","0.0003","9.6654","0.0003","9.6654","0.0003","90","","90","","90","","902.94","0.05","22","","22","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","1.0863","neutron","","","","","","","","","","1.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105523","9.7537","0.0005","9.7537","0.0005","9.7537","0.0005","90","","90","","90","","927.91","0.08","295","","295","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","1.0863","neutron","","","","","","","","","","1.42","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105524","9.743","0.003","9.743","0.003","9.743","0.003","90","","90","","90","","924.9","0.5","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.56087","xray_tube","","0.012","0.012","","0.016","0.016","","","","2.08","2.08","2.08","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105525","9.673","0.002","9.673","0.002","9.673","0.002","90","","90","","90","","905.1","0.3","100","","100","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.56087","xray_tube","","0.016","0.016","","0.02","0.02","","","","1.828","1.828","1.828","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105526","9.6911","0.0007","9.6911","0.0007","9.6911","0.0007","90","","90","","90","","910.16","0.11","120","","120","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.56087","xray_tube","","0.016","0.016","","0.021","0.021","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105527","9.6862","0.0003","9.6862","0.0003","9.6862","0.0003","90","","90","","90","","908.78","0.05","120","","120","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.71073","xray_tube","","0.011","0.011","","0.015","0.015","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105528","14.564","0.003","14.564","0.003","20.282","0.005","90","","90","","120","","3725.7","1.4","198","2","198","2","","","","","","","","4","P 61","P 61","169","5-β-Cholanic acid -3-oxime","","","- C24 H39 N O3 -","- C24 H39 N O3 -","- C144 H234 N6 O18 -","6","1","AB0387","Maurin, J. K.","Oxime‒Carboxyl Hydrogen Bonds: the Preferred Interaction Determining Crystal Packing of `Carboxyoximes'","Acta Crystallographica Section B","1998","54","6","866","871","10.1107/S0108768198002171","","","0.71073","MoKα","","0.1253","0.0653","","0.2831","0.1489","","","","0.914","1.411","1.411","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105529","10.943","0.0012","11.1075","0.0012","15.249","0.002","98.672","0.015","96.312","0.01","98.377","0.013","1796.2","0.4","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","1,1,1-Tris(4-hydroxyphenyl)ethane‒1,2-diaminoethane (2/1).","","- C42 H44 N2 O6 -","- C42 H44 N2 O6 -","- C84 H88 N4 O12 -","2","1","AB0389","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Crystal Engineering Using Tris-phenols. Cross-Linked, Pairwise-Interwoven Two-Dimensional Nets in the 2:1 Adduct of 1,1,1-Tris(4-hydroxyphenyl)ethane with 1,2-Diaminoethane","Acta Crystallographica Section B","1998","54","3","330","338","10.1107/S010876819701495X","","","0.7107","MoKα","","0.1037","0.0517","","0.1338","","0.1203","","","1.025","","","1.252","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105530","13.667","0.004","18.647","0.011","20.188","0.006","90","","90.72","0.02","90","","5144","4","243","2","243","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C58 H64 N2 O12 -","- C57.97 H44 N2 O11.99 -","- C231.88 H176 N8 O47.96 -","4","1","AN0547","Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques","Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)","Acta Crystallographica Section B","1999","55","1","95","103","10.1107/S0108768198009252","","","0.71073","MoKα","","0.2004","0.1273","","0.385","0.3155","","","","1.105","1.363","1.363","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105531","20.341","0.006","11.709","0.003","23.875","0.008","90","","112.39","0.02","90","","5258","3","273","2","273","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C58 H64 N2 O12 -","- C58.06 H42 N2 O12.04 -","- C232.24 H168 N8 O48.16 -","4","1","AN0547","Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques","Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)","Acta Crystallographica Section B","1999","55","1","95","103","10.1107/S0108768198009252","","","0.71073","MoKα","","0.1669","0.1074","","0.3669","0.28","","","","1.073","1.227","1.227","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105532","20.285","0.008","11.608","0.004","23.894","0.006","92.22","0.03","112.32","0.02","87.81","0.03","5199","3","213","2","213","2","","","","","","","","4","P -1","-P 1","2","","","","- C58 H64 N2 O12 -","- C58.11 H48 N2 O12.054 -","- C232.44 H192 N8 O48.216 -","4","2","AN0547","Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques","Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)","Acta Crystallographica Section B","1999","55","1","95","103","10.1107/S0108768198009252","","","0.71073","MoKα","","0.1141","0.0797","","0.2451","0.2086","","","","0.965","1.015","1.015","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105533","6.5533","0.001","4.8848","0.001","10.148","0.002","90","","107.99","0.011","90","","308.97","0.1","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Tetrafluorohydroquinone","2,3,5,6-Tetrafluorohydroquinone","","- C6 H2 F4 O2 -","- C6 H2 F4 O2 -","- C12 H4 F8 O4 -","2","0.5","AN0560","Thalladi, Venkat R.; Weiss, Hans-Christoph; Boese, Roland; Nangia, Ashwini; Desiraju, Gautam R.","A comparative study of the crystal structures of tetrahalogenated hydroquinones and γ-hydroquinone","Acta Crystallographica Section B","1999","55","6","1005","1013","10.1107/S0108768199005911","","","0.71073","MoKα","","0.0559","0.0405","","0.1308","0.1143","","","","1.05","1.08","1.08","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105534","8.8907","0.0002","4.7316","0.0001","11.0612","0.0003","90","","92.167","0.001","90","","464.981","0.019","303","2","303","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Tetrabromohydroquinone","2,3,5,6-Tetrabromohydroquinone","","- C6 H2 Br4 O2 -","- C6 H2 Br4 O2 -","- C12 H4 Br8 O4 -","2","0.5","AN0560","Thalladi, Venkat R.; Weiss, Hans-Christoph; Boese, Roland; Nangia, Ashwini; Desiraju, Gautam R.","A comparative study of the crystal structures of tetrahalogenated hydroquinones and γ-hydroquinone","Acta Crystallographica Section B","1999","55","6","1005","1013","10.1107/S0108768199005911","","","0.71073","MoKα","","0.0843","0.0665","","0.1462","0.1431","","","","0.929","1.16","1.16","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105535","8.489","0.001","13.433","0.002","15.802","0.001","90","","97.431","0.008","90","","1786.8","0.4","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4,8-dimethoxy-5-(tosyloxy)-1-naphthaldehyde","","- C20 H18 O6 S -","- C20 H18 O6 S -","- C80 H72 O24 S4 -","4","1","BK0045","Gallucci, J. C.; Hart, D. J.; Young, D. G. J.","Nucleophile‒Electrophile Interactions in 1,8-Disubstituted Naphthalenes: Structures of Three 1-Naphthaldehydes and a 1-Naphthyl Methyl Ketone","Acta Crystallographica Section B","1998","54","1","73","81","10.1107/S0108768197009440","","","0.71073","MoKα","","","0.0508","","","0.0516","","","","","1.536","1.536","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105536","7.922","0.001","14.664","0.002","14.473","0.002","90","","94.26","0.01","90","","1676.7","0.4","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","8-methoxy-5-(tosyloxy)-1-naphthaldehyde","","- C19 H16 O5 S -","- C19 H16 O5 S -","- C76 H64 O20 S4 -","4","1","BK0045","Gallucci, J. C.; Hart, D. J.; Young, D. G. J.","Nucleophile‒Electrophile Interactions in 1,8-Disubstituted Naphthalenes: Structures of Three 1-Naphthaldehydes and a 1-Naphthyl Methyl Ketone","Acta Crystallographica Section B","1998","54","1","73","81","10.1107/S0108768197009440","","","0.71073","MoKα","","","0.0477","","","0.0494","","","","","1.535","1.535","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105537","8.075","0.001","15.441","0.001","12.239","0.002","90","","102.43","0.01","90","","1490.3","0.3","296","","296","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","8-benzoyloxy-4-methoxy-1-naphthaldehyde","","- C19 H14 O4 -","- C19 H14 O4 -","- C76 H56 O16 -","4","1","BK0045","Gallucci, J. C.; Hart, D. J.; Young, D. G. J.","Nucleophile‒Electrophile Interactions in 1,8-Disubstituted Naphthalenes: Structures of Three 1-Naphthaldehydes and a 1-Naphthyl Methyl Ketone","Acta Crystallographica Section B","1998","54","1","73","81","10.1107/S0108768197009440","","","0.71073","MoKα","","","0.0553","","","0.0457","","","","","1.64","1.64","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105538","10.586","0.002","7.727","0.001","24.361","0.002","90","","99.29","0.01","90","","1966.5","0.5","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4,8-dimethoxy-5-(tosyloxy)-1-acetonaphthone","","- C21 H20 O6 S -","- C21 H20 O6 S -","- C84 H80 O24 S4 -","4","1","BK0045","Gallucci, J. C.; Hart, D. J.; Young, D. G. J.","Nucleophile‒Electrophile Interactions in 1,8-Disubstituted Naphthalenes: Structures of Three 1-Naphthaldehydes and a 1-Naphthyl Methyl Ketone","Acta Crystallographica Section B","1998","54","1","73","81","10.1107/S0108768197009440","","","0.71073","MoKα","","","0.048","","","0.0486","","","","","1.508","1.508","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105539","19.655","0.006","10.677","0.003","5.503","0.002","90","","90","","90","","1154.8","0.6","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-anilinophthalimide (orthorhombic)","1H-Isoindole-1,3-(2H)-dione, 2-aminophenyl (please check)","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C56 H40 N8 O8 -","4","1","BK0046","Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.","Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide","Acta Crystallographica Section B","1998","54","3","277","290","10.1107/S0108768197012135","","","0.7107","MoKα","","0.084","0.0555","","0.12","0.1051","","","","1.084","1.203","1.203","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105540","14.724","0.004","12.664","0.003","13.97","0.003","90","","115.38","0.03","90","","2353.5","1.1","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","N-anilinophthalimide (monoclinic)","1H-Isoindole-1,3-(2H)-dione, 2-aminophenyl (please check)","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C112 H80 N16 O16 -","8","2","BK0046","Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.","Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide","Acta Crystallographica Section B","1998","54","3","277","290","10.1107/S0108768197012135","","","0.7107","MoKα","","0.0906","0.064","","0.1968","0.1734","","","","1.068","1.159","1.159","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105541","7.752","0.003","14.567","0.004","11.118","0.003","90","","92.25","0.02","90","","1254.5","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","N-(N'-Methylanilino)-phthalimide, monoclinic","1H-Isoindole-1,3-(2H)-dione, 2-(N-methyl-N-phenyl)amino (please check)","","- C15 H12 N2 O2 -","- C15 H12 N2 O2 -","- C60 H48 N8 O8 -","4","1","BK0046","Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.","Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide","Acta Crystallographica Section B","1998","54","3","277","290","10.1107/S0108768197012135","","","0.71073","MoKα","","0.0734","0.045","","0.1495","0.1294","","","","1.066","1.216","1.216","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105542","5.745","0.002","8.347","0.003","14.213","0.004","74.45","","87.75","","75.39","","635.1","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","N-(N'-Methylanilino)-phthalimide, triclinic","1H-Isoindole-1,3-(2H)-dione, 2-(N-methyl-N-phenyl)amino (please check)","","- C15 H12 N2 O2 -","- C15 H12 N2 O2 -","- C30 H24 N4 O4 -","2","1","BK0046","Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.","Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide","Acta Crystallographica Section B","1998","54","3","277","290","10.1107/S0108768197012135","","","0.71073","MoKα","","0.0691","0.0403","","0.1175","0.1097","","","","1.056","1.248","1.248","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105543","7.237","0.003","6.363","0.004","17.449","0.011","90","","90.51","0.04","90","","803.5","0.8","120","1","120","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","uric acid dihydrate","","","- C5 H8 N4 O5 -","- C5 H8 N4 O5 -","- C20 H32 N16 O20 -","4","1","BK0050","Parkin, S.; Hope, H.","Uric Acid Dihydrate Revisited","Acta Crystallographica Section B","1998","54","3","339","344","10.1107/S0108768197015218","","","1.54178","CuKα","","0.0496","0.0406","","0.1094","0.103","","","","1.078","1.119","1.119","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105544","14.453","0.0014","6.054","0.0002","16.1117","0.0014","90","","105.332","0.007","90","","1359.58","0.19","170","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1,1-bis(4-tert-butylphenyl)-2-phenylethan-1,2-diol dimethylformamide 1:1 complex","","- C31 H41 N O3 -","- C50 H70 N O3 -","- C100 H140 N2 O6 -","2","1","BM0010","Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.","Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid","Acta Crystallographica Section B","1998","54","1","82","93","10.1107/S0108768197010471","","","1.5418","CuKα","","0.073","0.052","","0.069","0.057","","","","1.071","1.085","1.085","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105545","24.811","0.002","6.0739","0.0002","18.8645","0.001","90","","98.1","0.006","90","","2814.5","0.3","250","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1,1-bis(4-tert-butylphenyl)-2-phenylethan-1,2-diol dimethylformamide 1:1 complex","","- C31 H41 N O3 -","- C33 H47 N O3 -","- C132 H188 N4 O12 -","4","2","BM0010","Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.","Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid","Acta Crystallographica Section B","1998","54","1","82","93","10.1107/S0108768197010471","","","1.5418","CuKα","","0.117","0.08","","0.142","0.101","","","","0.949","0.9","0.9","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105546","24.446","0.004","5.9519","0.0006","20.461","0.004","90","","101.954","0.012","90","","2912.5","0.8","170","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1,1-bis(4-tert-butylphenyl)-2-(4-methylphenyl)ethan-1,2-diol dimethylformamide 1:1 complex","","- C32 H43 N O3 -","- C32 H43 N O3 -","- C128 H172 N4 O12 -","4","2","BM0010","Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.","Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid","Acta Crystallographica Section B","1998","54","1","82","93","10.1107/S0108768197010471","","","1.5418","CuKα","","0.067","0.054","","0.071","0.063","","","","1.029","1.023","1.023","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105547","14.417","0.003","6.0303","0.0004","17.564","0.006","88.736","0.01","101.43","0.02","93.135","0.01","1494.4","0.6","270","","293","","","","","","","","","4","P 1","P 1","1","","(R)-1,1-bis(4-tert-butylphenyl)-2-(4-methylphenyl)ethan-1,2-diol dimethylformamide 1:1 complex","","- C32 H43 N O3 -","- C33 H46 N O3 -","- C66 H92 N2 O6 -","2","2","BM0010","Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.","Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid","Acta Crystallographica Section B","1998","54","1","82","93","10.1107/S0108768197010471","","","1.5418","CuKα","","0.093","0.071","","0.102","0.083","","","","0.95","0.952","0.952","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105548","5.856","0.001","11.729","0.003","8.212","0.002","90","","90","","90","","564","0.2","100","","","","","","","","","","","3","P b a m","-P 2 2ab","","","","","- Hf O3 Pb -","- Hf O3 Pb -","- Hf8 O24 Pb8 -","8","1","BM0011","Corker, D. L.; Glazer, A. M.; Kaminsky, W.; Whatmore, R. W.; Dec, J.; Roleder, K.","Investigation into the Crystal Structure of the Perovskite Lead Hafnate, PbHfO~3~","Acta Crystallographica Section B","1998","54","1","18","28","10.1107/S0108768197009208","","","0.71069","MoKα","","","0.0383","","","0.0447","","","","","1.07","1.07","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105549","5.8582","0.0003","11.7224","0.0005","8.2246","0.0003","90","","90","","90","","564.8","0.04","","","","","","","","","","","","3","P b a m","-P 2 2ab","","","","","- Hf O3 Pb -","- Hf O3 Pb -","- Hf8 O24 Pb8 -","8","1","BM0011","Corker, D. L.; Glazer, A. M.; Kaminsky, W.; Whatmore, R. W.; Dec, J.; Roleder, K.","Investigation into the Crystal Structure of the Perovskite Lead Hafnate, PbHfO~3~","Acta Crystallographica Section B","1998","54","1","18","28","10.1107/S0108768197009208","","neutron","1.90788","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105550","7.1633","0.0007","15.94","0.003","11.137","0.002","90","","98.44","0.01","90","","1257.9","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,5-pentanediammonium tetrachlorocobaltate","","- C5 H16 Cl4 Co N2 -","- C5 H16 Cl4 Co N2 -","- C20 H64 Cl16 Co4 N8 -","4","1","BM0020","Criado, J. J.; Jiménez-Sánchez, A.; Cano, F. H.; Sáez-Puche, R.; Rodríguez-Fernández, E.","Preparation and characterization of tetrachlorocobaltates(II) of α,ω-alkylenediammonium. Magnetic and thermal properties. Crystal structure of [NH~3~(CH~2~)~5~NH~3~]CoCl~4~","Acta Crystallographica Section B","1999","55","6","947","952","10.1107/S0108768199005698","","","1.5418","CuKα","","0.0795","0.0633","","0.1779","0.1674","","","","1.011","1.117","1.117","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105551","10.164","0.001","10.164","0.001","8.54","0.002","90","","90","","120","","764","0.2","293","2","293","2","","","","","","","","5","P 63","P 6c","173","","β-sodium potassium aluminum germanate","","- Al0.97 Ge1.03 K0.19 Na0.78 O4 -","- Al0.98 Ge1.02 K0.18 Na0.78 O3.9975 -","- Al7.84 Ge8.16 K1.44 Na6.24 O31.98 -","8","1.33333","BR0065","Hammond, R. P.; Barbier, J.","Monoclinic and Hexagonal Nepheline Structures of (Na~3/4~/K~1/4~)AlGeO~4~","Acta Crystallographica Section B","1998","54","3","211","220","10.1107/S0108768197013177","","","0.56086","AgKα","","0.1176","0.0411","","0.0665","0.056","","","","0.709","0.903","0.903","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105552","10.0477","0.0004","8.5764","0.0004","10.2118","0.0004","90","","119.035","0.001","90","","769.39","0.06","293","2","293","2","","","","","","","Synthetic","5","P 1 21 1","P 2yb","4","","α-sodium potassium aluminum germanate'","","- Al Ge K0.25 Na0.75 O4 -","- Al Ge K0.25 Na0.75 O4 -","- Al8 Ge8 K2 Na6 O32 -","8","4","BR0065","Hammond, R. P.; Barbier, J.","Monoclinic and Hexagonal Nepheline Structures of (Na~3/4~/K~1/4~)AlGeO~4~","Acta Crystallographica Section B","1998","54","3","211","220","10.1107/S0108768197013177","","","0.71073","MoKα","","0.0709","0.0554","","0.1204","0.1109","","","","1.127","1.126","1.126","","","","","has coordinates","287670","2023-11-17","14:28:49",""
"2105553","8.9311","0.0011","17.127","0.002","6.627","0.0008","90","","111.61","0.002","90","","942.4","0.2","295","","295","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","bis-ethylenediamine nickel hexavanadium tetradecaoxide","","- C4 H16 N4 Ni O14 V6 -","- C4 H16 N4 Ni O14 V6 -","- C8 H32 N8 Ni2 O28 V12 -","2","0.5","BR0079","Zavalij, Peter Y.; Zhang, Fan; Whittingham, M. Stanley","Crystal structure of layered bis(ethylenediamine)nickel hexavanadate as a new representative of the V~6~O~14~ series","Acta Crystallographica Section B","1999","55","6","953","962","10.1107/S0108768199005467","","","0.71073","MoKα","","","0.06","","","0.0637","","","","","1.29","1.29","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105554","17.862","0.002","17.127","0.002","6.627","0.0008","90","","111.61","0.002","90","","1884.9","0.4","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","bis-ethylenediamine nickel hexavanadium tetradecaoxide","","- C4 H16 N4 Ni O14 V6 -","- C4 H16 N4 Ni O14 V6 -","- C16 H64 N16 Ni4 O56 V24 -","4","1","BR0079","Zavalij, Peter Y.; Zhang, Fan; Whittingham, M. Stanley","Crystal structure of layered bis(ethylenediamine)nickel hexavanadate as a new representative of the V~6~O~14~ series","Acta Crystallographica Section B","1999","55","6","953","962","10.1107/S0108768199005467","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105555","8.368","0.0007","8.368","0.0007","19.13687","0.00004","90","","90","","120","","1160.5","0.14","18","","18","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","lanthanum molybdenum oxide","","- La Mo2 O5 -","- La Mo2 O5 -","- La12 Mo24 O60 -","12","0.5","BR0083","Hibble, Simon J.; Cooper, Steven P.; Patat, Saban; Hannon, Alex C.","Total neutron diffraction: a route to the correct local structure of disordered LaMo~2~O~5~ and its application to the model compound Zn~2~Mo~3~O~8~","Acta Crystallographica Section B","1999","55","5","683","697","10.1107/S0108768199004103","","neutron","","neutron","","0.056","","","0.048","","","","","","","","","","","","has coordinates","281832","2023-03-13","07:47:31",""
"2105556","5.77322","0.00001","5.77322","0.00001","9.91231","0.00004","90","","90","","120","","286.116","0.0014","18","","18","","","","","","","","","3","P 63 m c","P 6c -2c","186","","zinc molybdate","","- Mo3 O8 Zn2 -","- Mo0.5 O1.33333 Zn0.333333 -","- Mo6 O16 Zn4 -","12","1","BR0083","Hibble, Simon J.; Cooper, Steven P.; Patat, Saban; Hannon, Alex. C.","Total neutron diffraction: a route to the correct local structure of disordered LaMo~2~O~5~ and its application to the model compound Zn~2~Mo~3~O~8~","Acta Crystallographica Section B","1999","55","5","683","697","10.1107/S0108768199004103","","neutron","","neutron","","0.058","","","0.047","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105557","8.5194","0.0002","4.7448","0.0001","10.397","0.0003","90","","90.013","0.006","90","","420.276","0.018","298","","298","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","phosphorus oxynitride","","- N O P -","- N O P -","- N12 O12 P12 -","12","1.5","BR0087","Haines, J.; Chateau, C.; Léger, J. M.; Le Sauze, A.; Diot, N.; Marchand, R.; Hull, S.","Crystal structure of moganite-type phosphorus oxynitride: relationship to other twinned-quartz-based structures","Acta Crystallographica Section B","1999","55","5","677","682","10.1107/S010876819900347X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105558","11.585","0.001","14.603","0.002","4.8","0.004","89.28","0.03","95.55","0.02","104.484","0.008","782.5","0.7","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H11 N3 O4 -","- C6 H11 N3 O4 -","- C24 H44 N12 O16 -","4","2","BS0002","Pichon-Pesme, V.; Lecomte, C.","Experimental Charge Density and Electrostatic Potential of Triglycine","Acta Crystallographica Section B","1998","54","4","485","493","10.1107/S0108768197017953","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","190732","2020-10-21","18:00:00",""
"2105559","7.856","0.008","7.732","0.007","7.827","0.007","90","","99.92","0.04","90","","468.3","0.8","296","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- Cs2 H3 O8 P S -","- Cs2 H3 O8 P S -","- Cs4 H6 O16 P2 S2 -","2","0.5","BS0007","Chisholm, Calum R. I.; Haile, Sossina M.","Structure and thermal behavior of the new superprotonic conductor Cs~2~(HSO~4~)(H~2~PO~4~)","Acta Crystallographica Section B","1999","55","6","937","946","10.1107/S0108768199009921","","","0.7107","MoKα","","0.0399","0.0348","","0.089","","0.0855","","","1.042","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105560","7.8684","0.0005","3.9634","0.0003","15.7839","0.0013","90","","102.687","0.006","90","","480.21","0.06","296","1","296","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.072","0.038","","0.119","0.104","","","","1.06","1.14","1.14","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105561","7.8642","0.0006","3.9446","0.0005","15.748","0.002","90","","102.662","0.009","90","","476.64","0.09","260","1","260","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.064","0.042","","0.134","0.117","","","","1.02","1.07","1.07","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105562","7.8616","0.0007","3.928","0.0006","15.713","0.003","90","","102.616","0.013","90","","473.51","0.13","230","1","230","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.071","0.051","","0.157","0.138","","","","1.04","1.1","1.1","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105563","7.8621","0.0009","3.9121","0.0007","15.679","0.004","90","","102.591","0.015","90","","470.65","0.16","197","1","197","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.066","0.047","","0.146","0.132","","","","1.03","1.08","1.08","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105564","7.8674","0.001","3.8948","0.0008","15.651","0.004","90","","102.548","0.018","90","","468.12","0.17","162","1","162","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.07","0.055","","0.167","0.147","","","","1.06","1.1","1.1","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105565","5.64","0.004","8.571","0.008","18.962","0.013","78.68","0.06","84.34","0.05","80.37","0.06","884.1","1.2","295","2","295","2","","","","","","","","3","P -1","-P 1","2","5-oxopentanoic acid trimer","cis,cis,trans-2,4,6-tri(3'-carboxypropyl)-s-trioxane","","- C15 H24 O9 -","- C15 H24 O9 -","- C30 H48 O18 -","2","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.1011","0.0415","","0.1182","0.1005","","","","0.717","1.081","1.081","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105566","25.412","0.005","6.291","0.001","10.757","0.002","90","","104.84","0.03","90","","1662.3","0.6","295","2","295","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","trans-2-carboxy-3-methyl-5-oxopentanoic pseudoacid","trans-3-carboxy-4-methyl-5-hydroxytetrahydropyran-2-one","","- C7 H10 O5 -","- C7 H10 O5 -","- C56 H80 O40 -","8","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.0535","0.0362","","0.1051","0.1005","","","","0.887","1.095","1.095","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105567","15.83","0.02","15.83","0.02","7.016","0.011","90","","90","","90","","1758","4","295","2","568","2","","","","","","","","3","P 42/n :2","-P 4bc","86","penicillic acid","4-methoxy-5-hydroxy-5-(2'allyl)-2,5-dihydrofuran-2-one","","- C8 H10 O4 -","- C8 H10 O4 -","- C64 H80 O32 -","8","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.1411","0.0557","","0.1406","0.1144","","","","0.838","1.481","1.481","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105568","6.277","0.005","8.085","0.005","12.369","0.009","99.5","0.05","102.38","0.06","90.29","0.06","604.2","0.8","294","2","294","2","","","","","","","","4","P -1","-P 1","2","mucochloric acid","3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-one","","- C4 H2 Cl2 O3 -","- C4 H2 Cl2 O3 -","- C16 H8 Cl8 O12 -","4","2","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.1515","0.1174","","0.3437","0.3132","","","","0.998","1.225","1.225","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105569","4.006","0.001","11.489","0.002","7.347","0.001","90","","97.5","0.03","90","","335.25","0.11","294","2","295","2","","","","","","","","3","P 1 21 1","P 2yb","4","o-formylbenzoic pseudoacid, 3-hydroxyphthalide","3-hydroxy-1(3H)-isobenzofuranone","","- C8 H6 O3 -","- C8 H6 O3 -","- C16 H12 O6 -","2","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.0579","0.0445","","0.1297","0.125","","","","0.916","1.102","1.102","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105570","5.199","0.006","9.651","0.014","15.95","0.017","90","","90","","90","","800.3","1.7","294","2","294","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","2-acetylbenzoic acid, 3-methylphthalide","3-methyl-3-hydroxy-1(3H)-isobenzofuranone","","- C9 H8 O3 -","- C9 H8 O3 -","- C36 H32 O12 -","4","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.072","0.0409","","0.0935","0.0842","","","","0.967","1.093","1.093","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105571","4.651","0.003","11.886","0.007","14.312","0.011","90","","90.86","0.06","90","","791.1","0.9","294","2","294","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","o-carboxyphenylacetaldehyde","3-hydroxy-3,4-dihydroisobenzopyran-1-one","","- C9 H8 O3 -","- C9 H8 O3 -","- C36 H32 O12 -","4","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.0602","0.0323","","0.086","0.0819","","","","0.76","1.042","1.042","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105572","11.616","0.005","8.12","0.003","15.64","0.009","90","","90","","90","","1475.2","1.2","294","2","294","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","o-formylbenzoyl chloride","3-chloro-1(3H)-isobenzofuranone","","- C8 H5 Cl O2 -","- C8 H5 Cl O2 -","- C64 H40 Cl8 O16 -","8","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0683","0.0435","","0.1207","0.1164","","","","0.869","1.139","1.139","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105573","6.923","0.002","8.291","0.004","21.551","0.008","90","","90","","90","","1237","0.8","294","2","294","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","methyl pseudoester of o-benzoylbenzoic acid","3-methoxy-3-phenyl-1(3H)-isobenzofuranone","","- C15 H12 O3 -","- C15 H12 O3 -","- C60 H48 O12 -","4","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0375","0.0253","","0.06","0.0581","","","","0.859","1.019","1.019","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105574","8.662","0.004","9.551","0.007","17.649","0.014","90","","90","","90","","1460.1","1.7","294","2","294","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3-hydroxy-3-phenyl-1-isoindolone","","- C17 H17 N O2 -","- C17 H17 N O2 -","- C68 H68 N4 O8 -","4","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.1401","0.0583","","0.1297","0.1131","","","","0.652","1.211","1.211","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105575","6.172","0.004","11.163","0.007","17.332","0.015","105.91","0.06","99.85","0.06","97.57","0.05","1111.2","1.5","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","3-(N-morpholino)-1(3H)-isobenzofuranone","","- C12 H13 N O3 -","- C12 H13 N O3 -","- C48 H52 N4 O12 -","4","2","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0972","0.0481","","0.1337","0.1175","","","","0.83","1.127","1.127","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105576","6.844","0.004","15.696","0.008","14.154","0.007","90","","99.43","0.04","90","","1499.9","1.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-morpholino o-benzoylbenzamide","","- C18 H17 N O3 -","- C18 H17 N O3 -","- C72 H68 N4 O12 -","4","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0962","0.0431","","0.099","0.0906","","","","0.685","1.018","1.018","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105577","9.694","0.003","10.505","0.004","11.163","0.004","80.58","0.03","80.41","0.03","76.49","0.03","1080.6","0.7","294","2","294","2","","","","","","","","3","P -1","-P 1","2","","3-(2'-benzoylbenzoyloxy)-3-phenyl-1(3H)-isobenzofuranone","","- C28 H18 O5 -","- C28 H18 O5 -","- C56 H36 O10 -","2","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0875","0.035","","0.0655","0.0599","","","","0.649","0.947","0.947","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105578","15.31","0.02","6.111","0.012","28.3","0.05","90","","101.61","0.12","90","","2594","8","295","2","295","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","o-formylbenzoic pseudoanhydride","bis(1(3H)-isobenzofuranone-3-yl)ether","","- C16 H10 O5 -","- C16 H10 O5 -","- C128 H80 O40 -","8","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.2084","0.0678","","0.2821","0.1431","","","","0.618","1.297","1.297","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105579","8.771","0.002","13.344","0.005","11.036","0.002","90","","108.314","0.008","90","","1226.2","0.6","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-amino-2-thiazolinium indole-2-carboxylate","","- C12 H13 N3 O2 S -","- C12 H13 N3 O2 S -","- C48 H52 N12 O8 S4 -","4","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.0739","0.0357","","","","0.1011","","","","","","1.002","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105580","11.9723","0.0008","12.5938","0.001","15.063","0.002","90","","90","","90","","2271.2","0.4","298","2","298","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-amino-2-thiazolinium N-methylpyrrole-2-carboxylate","","- C9 H13 N3 O2 S -","- C9 H13 N3 O2 S -","- C72 H104 N24 O16 S8 -","8","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.0854","0.0366","","","","0.1172","","","","","","0.997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105581","10.182","0.004","11.923","0.002","12.284","0.006","90","","107.23","0.02","90","","1424.4","0.9","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Aminobenzothiazolium indole-2-carboxylate","","- C16 H13 N3 O2 S -","- C16 H13 N3 O2 S -","- C64 H52 N12 O8 S4 -","4","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.1015","0.0511","","","","0.162","","","","","","0.936","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105582","5.5561","0.0009","19.701","0.003","12.143","0.002","90","","100.263","0.008","90","","1307.9","0.4","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-aminobenzothiazolium N-methylpyrrole-2-carboxylate","","- C13 H13 N3 O2 S -","- C13 H13 N3 O2 S -","- C52 H52 N12 O8 S4 -","4","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.0903","0.0381","","","","0.1078","","","","","","0.991","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105583","9.162","0.002","11.121","0.003","12.033","0.002","90","","104.388","0.009","90","","1187.6","0.5","293","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-aminobenzothiazolium thiophene-2-carboxylate","","- C12 H10 N2 O2 S2 -","- C12 H10 N2 O2 S2 -","- C48 H40 N8 O8 S8 -","4","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.0801","0.0489","","","","0.156","","","","","","1.051","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105584","6.848","0.003","7.54","0.004","11.111","0.005","90","","106.01","0.005","90","","551.5","0.5","100","2","100","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C5 H6 O S -","- C5 H6 O S -","- C20 H24 O4 S4 -","4","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0506","0.0433","","","","0.123","","","","","","1.15","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105585","6.641","0.004","7.109","0.004","11.594","0.005","90","","90","","90","","547.4","0.5","100","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H6 O S -","- C5 H6 O S -","- C20 H24 O4 S4 -","4","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0568","0.0487","","","","0.1425","","","","","","1.07","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105586","7.5941","0.0009","7.8219","0.001","7.9811","0.0009","63.112","0.005","64.66","0.005","89.636","0.005","371.7","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H8 O2 S -","- C7 H8 O2 S -","- C14 H16 O4 S2 -","2","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0446","0.0321","","","","0.0878","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105587","7.516","0.002","8.332","0.002","9.059","0.002","90","","100.19","0.03","90","","558.4","0.2","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H3 N O S -","- C5 H3 N O S -","- C20 H12 N4 O4 S4 -","4","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0284","0.0243","","0.0703","0.0651","","","","1.08","1.09","1.09","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105588","19.513","0.006","8.083","0.002","4.046","0.002","90","","90","","90","","638.1","0.4","223","0.2","223","0.2","","","","","","","","4","P n 21 a","P -2ac -2n","33","","","","- C5 H6 O S2 -","- C5 H6 O S2 -","- C20 H24 O4 S8 -","4","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0432","0.0424","","0.0906","0.0901","","","","1.191","1.21","1.21","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105589","10.826","0.002","17.065","0.002","19.19","0.003","90","","91.011","0.012","90","","3544.7","1","223","0.2","223","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 O S -","- C9 H12 O S -","- C144 H192 O16 S16 -","16","4","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0793","0.0374","","0.1029","0.0935","","","","0.98","1.14","1.14","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105590","24.527","0.006","6.064","0.001","7.457","0.004","90","","100.1","0.02","90","","1091.9","0.7","164","2","164","2","","","","","","","","4","I 1 2/c 1","-I 2yc","15","4,4'-dichlorobenzophenone","4,4'-dichlorobenzophenone","","- C13 H8 Cl2 O -","- C13 H8 Cl2 O -","- C52 H32 Cl8 O4 -","4","0.5","HR0042","Mitkevich, V. V.; Lirtsman, V. G.; Strzhemechny, M. A.; Avdeenko, A. A.; Eremenko, V. V.","Investigation of the structural phase transitions near 190K in 4,4'-dichlorobenzophenone","Acta Crystallographica Section B","1999","55","5","799","806","10.1107/S0108768199005480","","","0.71073","MoKα","","0.0521","0.0399","","0.1449","0.1101","","","","1.194","1.185","1.185","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105591","18.498","0.002","18.498","0.002","16.328","0.002","90","","90","","120","","4838.5","0.9","293","","","","","","","","","","","5","P 61","P 61","169","","","","- C32 H36 N2 Ni O8 -","- C32 H35 N2 Ni O8 -","- C192 H210 N12 Ni6 O48 -","6","1","KA0036","Główka, M. L.; Olczak, A.; Karolak-Wojciechowska, J.; Ciechanowska-Urbańska, E.","Classification and Distortion in Six-Coordinate Bis(salicylaldiminato)nickel(II) Complexes: Crystal Structure of Bis[2-[[(2-hydroxyphenyl)methylene]amino]-1-phenyl-1,3-propanediolato]nickel(II).2H~2~O","Acta Crystallographica Section B","1998","54","3","250","256","10.1107/S0108768197008951","","","1.54178","CuKα","","","0.042","","","0.042","","","","","1.75","1.75","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105592","13.706","0.003","22.8","0.005","30.674","0.006","90","","97.15","0.03","90","","9511","4","133","2","133","2","","","","","","","","4","P 1 21 1","P 2yb","4","","N-tert-butyloxycarbonyl-L-phenylalanyl-L-leucine benzyl ester","","- C27 H36 N2 O5 -","- C27 H36 N2 O5 -","- C378 H504 N28 O70 -","14","7","KA0045","Antolić, S.; Teichert, M.; Sheldrick, G.; Kojić-Prodić, B.; Čudić, M.; Horvat, Š.","Structure and molecular modelling of protected dipeptide fragment (Boc‒Phe‒Leu‒OBzl) of enkephalin","Acta Crystallographica Section B","1999","55","6","975","984","10.1107/S0108768199004656","","","0.71073","MoKα","","0.0569","0.0455","","","","0.1035","","","","","","1.129","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105593","7.976","0.004","10.692","0.001","6.057","0.002","90","","90","","90","","516.5","0.3","293","","297","","","","","","","","","3","P n a m","-P 2c 2n","62","","rubidium dichromate","","- Cr O4 Rb2 -","- Cr O4 Rb2 -","- Cr4 O16 Rb8 -","4","0.5","LI0250","Aleksovska, S.; Nyburg, S. C.; Pejov, Lj.; Petrusevski, V. M.","β-K~2~SO~4~-Type Isomorphs: Prediction of Structures and Refinement of Rb~2~CrO~4~","Acta Crystallographica Section B","1998","54","2","115","120","10.1107/S010876819701152X","","","0.7093","MolybdenumKα","","0.051","0.051","","0.062","0.062","","","","","8.46","8.46","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105594","5.1107","0.0012","23.937","0.003","10.947","0.002","90","","116.91","0.02","90","","1194.2","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-Arginine semi-oxalate","","","- C8 H16 N4 O6 -","- C8 H16 N4 O6 -","- C32 H64 N16 O24 -","4","1","LI0261","Chandra, N. R.; Prabu, M. M.; Venkatraman, J.; Suresh, S.; Vijayan, M.","X-ray Studies on Crystalline Complexes Involving Amino Acids and Peptides. XXXIII. Crystal Structures of <small>L</small>- and <small>DL</small>-Arginine Complexed with Oxalic Acid and a Comparative Study of Amino Acid‒Oxalic Acid Complexes","Acta Crystallographica Section B","1998","54","3","257","263","10.1107/S0108768197011543","","","0.71068","MoKα","","0.0567","0.0466","","0.1442","0.1329","","","","1.083","1.076","1.076","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105595","5.0668","0.0014","9.7572","0.0013","13.141","0.003","111.11","0.02","92.75","0.02","91.97","0.03","604.4","0.2","293","2","293","2","","","","","","","","4","P 1","P 1","1","L-Arginine semi-oxalate","","","- C8 H16 N4 O6 -","- C8 H16 N4 O6 -","- C16 H32 N8 O12 -","2","2","LI0261","Chandra, N. R.; Prabu, M. M.; Venkatraman, J.; Suresh, S.; Vijayan, M.","X-ray Studies on Crystalline Complexes Involving Amino Acids and Peptides. XXXIII. Crystal Structures of <small>L</small>- and <small>DL</small>-Arginine Complexed with Oxalic Acid and a Comparative Study of Amino Acid‒Oxalic Acid Complexes","Acta Crystallographica Section B","1998","54","3","257","263","10.1107/S0108768197011543","","","0.71068","MoKα","","0.0447","0.0343","","0.0968","0.0896","","","","1.025","1.025","1.025","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105596","6.112","0.003","11.173","0.001","14.428","0.002","90","","90.79","0.03","90","","985.2","0.5","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Phenylamino-2-cyclohexen-1-one","","- C12 H13 N O -","- C12 H13 N O -","- C48 H52 N4 O4 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.046","","","","0.062","","","","","","2.02","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105597","5.226","0.002","14.047","0.002","16.134","0.002","90","","96.48","0.02","90","","1176.8","0.5","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(4-Methoxyphenylamino)-2-cyclohexen-1-one","","- C13 H15 N O2 -","- C13 H15 N O2 -","- C52 H60 N4 O8 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.048","","","","0.056","","","","","","2.07","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105598","5.908","0.001","13.583","0.001","14.058","0.002","90","","96.18","0.02","90","","1121.6","0.3","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-(4-Chlorophenylamino)-2-cyclohexen-1-one","","- C12 H12 Cl N O -","- C12 H12 Cl N O -","- C48 H48 Cl4 N4 O4 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.042","","","","0.047","","","","","","1.72","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105599","7.079","0.001","15.996","0.003","11.231","0.003","90","","92.78","0.02","90","","1270.3","0.5","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(4-Methoxyphenylamino)-2-methyl-2-cyclohexen-1-one","","- C14 H17 N O2 -","- C14 H17 N O2 -","- C56 H68 N4 O8 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.051","","","","0.079","","","","","","2.36","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105600","5.604","0.001","13.667","0.002","16.742","0.003","90","","95.02","0.01","90","","1277.3","0.4","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(4-Methoxyphenylamino)-5-methyl-2-cyclohexen-1-one","","- C14 H17 N O2 -","- C14 H17 N O2 -","- C56 H68 N4 O8 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.052","","","","0.063","","","","","","1.84","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105601","7.139","0.001","9.08","0.004","9.194","0.001","106.22","0.02","92.33","0.01","97.9","0.02","564.9","0.3","295","","295","","","","","","","","","4","P -1","-P 1","2","","3-Isopropylamino-5,5-dimethyl-2-cyclohexen-1-one","","- C11 H19 N O -","- C11 H19 N O -","- C22 H38 N2 O2 -","2","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.041","","","","0.052","","","","","","1.72","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105602","9.493","0.001","13.061","0.003","10.305","0.001","90","","105.51","0.01","90","","1231.2","0.3","295","","295","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","3-Phenylamino-5,5-dimethyl-2-cyclohexen-1-one","","- C14 H17 N O -","- C14 H17 N O -","- C56 H68 N4 O4 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.04","","","","0.054","","","","","","2.14","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105603","27.458","0.004","7.18","0.002","14.21","0.002","90","","90","","90","","2801.5","1","295","","295","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C15 H19 N O2 -","- C15 H19 N O2 -","- C120 H152 N8 O16 -","8","2","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.04","","","","0.044","","","","","","1.42","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105604","31.779","0.005","5.714","0.001","11.334","0.005","90","","92.76","0.03","90","","2055.7","1","295","","295","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","N,N'-3-azapentane-1,5-bis[1-(3-oxo-5,5-dimethyl-1-cyclohexenyl)]","","- C20 H33 N3 O2 -","- C20 H33 N3 O2 -","- C80 H132 N12 O8 -","4","0.5","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.045","","","","0.052","","","","","","1.62","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105605","9.608","0.001","11.248","0.002","12.096","0.004","106.38","0.02","91.22","0.02","98.91","0.01","1236.1","0.5","295","","295","","","","","","","","","4","P -1","-P 1","2","","3-Phenylamino-6,6-dimethyl-2-cyclohexen-1-one","","- C14 H17 N O -","- C14 H17 N O -","- C56 H68 N4 O4 -","4","2","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.058","","","","0.07","","","","","","1.93","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105606","10.546","0.001","14.205","0.004","18.323","0.002","90","","90","","90","","2744.9","0.9","295","","295","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-(2-methoxyphenylamino)-6,6-dimethyl-2-cyclohexen-1-one","","- C15 H19 N O2 -","- C15 H19 N O2 -","- C120 H152 N8 O16 -","8","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.047","","","","0.055","","","","","","1.77","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105607","7.313","0.001","11.778","0.001","8.017","0.001","90","","107.26","0.01","90","","659.43","0.14","295","","295","","","","","","","","","5","P 1 21 1","P 2yb","4","","3-(3-Chlorophenylamino)-6,6-dimethyl-2-cyclohexen-1-one","","- C14 H16 Cl N O -","- C14 H16 Cl N O -","- C28 H32 Cl2 N2 O2 -","2","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.044","","","","0.06","","","","","","1.7","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105608","9.756","0.003","11.983","0.002","12.043","0.001","101.53","0.01","91.99","0.02","98.83","0.02","1360","0.5","295","","295","","","","","","","","","5","P -1","-P 1","2","","3-(4-Chlorophenylamino)-6,6-dimethyl-2-cyclohexen-1-one","","- C14 H16 Cl N O -","- C14 H16 Cl N O -","- C56 H64 Cl4 N4 O4 -","4","2","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.048","","","","0.06","","","","","","1.84","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105609","14.244","0.002","9.645","0.001","23.711","0.003","90","","90","","90","","3257.5","0.7","295","","295","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","1-(4-Chlorophenyl)-4-(4-chlorophenylamino)-6-methyl-2-pyridone","","- C18 H14 Cl2 N2 O -","- C18 H14 Cl2 N2 O -","- C144 H112 Cl16 N16 O8 -","8","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.041","","","","0.047","","","","","","1.64","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105610","7.075","0.002","13.332","0.002","15.03","0.002","90","","95.17","0.02","90","","1411.9","0.5","295","","295","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","3-(4-Chlorophenylamino)-5-phenyl-2-cyclopenten-1,4-dione","","- C17 H12 Cl N O2 -","- C17 H12 Cl N O2 -","- C68 H48 Cl4 N4 O8 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.042","","","","0.047","","","","","","1.6","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105611","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","4-cyano-imidazolium-5-olate","","- C4 H3 N3 O -","- C5 H3 N2 O -","- C20 H12 N8 O4 -","4","1","NA0081","Bianchi, R.; Gervasio, G.; Viscardi, G.","Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K","Acta Crystallographica Section B","1998","54","1","66","72","10.1107/S0108768197009269","","","0.71073","MoKα","","","0.0663","","","0.0733","","","","","3.432","3.432","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105612","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C4 H3 N3 O -","- C4 H3 N3 O -","- C16 H12 N12 O4 -","4","1","NA0081","Bianchi, R.; Gervasio, G.; Viscardi, G.","Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K","Acta Crystallographica Section B","1998","54","1","66","72","10.1107/S0108768197009269","","","0.71073","MoKα","","","0.0376","","","0.038","","","","","1.851","1.851","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105613","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C4 H3 N3 O -","- C4 H3 N3 O -","- C16 H12 N12 O4 -","4","1","NA0081","Bianchi, R.; Gervasio, G.; Viscardi, G.","Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K","Acta Crystallographica Section B","1998","54","1","66","72","10.1107/S0108768197009269","","","0.71073","MoKα","","","0.0357","","","0.0358","","","","","1.763","1.763","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105614","13.667","0.001","16.414","0.002","9.409","0.001","90","","94.54","0.01","90","","2104.1","0.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-Methyl-2,4-diphenyl-7-tertiary butyl 3-azabicyclo[3.3.1]nonane","","- C25 H33 N -","- C25 H33 N -","- C100 H132 N4 -","4","1","NA0088","Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K.","Molecular structures and conformations of three 3-azabicyclononanes","Acta Crystallographica Section B","1999","55","5","793","798","10.1107/S0108768199005273","","","0.71073","MoKα","","0.094","0.0592","","0.1848","0.1537","","","","0.93","1.076","1.076","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105615","14.687","0.001","12.931","0.001","18.564","0.001","90","","90","","90","","3525.6","0.4","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","N-Acetyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane","","- C22 H25 N O -","- C22 H25 N O -","- C176 H200 N8 O8 -","8","1","NA0088","Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K.","Molecular structures and conformations of three 3-azabicyclononanes","Acta Crystallographica Section B","1999","55","5","793","798","10.1107/S0108768199005273","","","0.71073","MoKα","","0.0783","0.0431","","0.1114","0.0994","","","","0.885","1.035","1.035","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105616","7.638","0.001","13.188","0.001","18.865","0.002","90","","97.94","0.01","90","","1882.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-Methyl-2,4-diorthomethyl phenyl-9-hydroxy 3-azabicyclo[3.3.1]nonane","","- C23 H29 N O -","- C23 H29 N O -","- C92 H116 N4 O4 -","4","1","NA0088","Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K.","Molecular structures and conformations of three 3-azabicyclononanes","Acta Crystallographica Section B","1999","55","5","793","798","10.1107/S0108768199005273","","","0.71073","MoKα","","0.0603","0.0426","","0.135","0.122","","","","1.061","1.207","1.207","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105617","8.19","0.001","14.463","0.002","18.115","0.003","90","","96.2","0.01","90","","2133.2","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,5-dihydronaphto[1,2-d]-1H,3-methylpyrazole hemihydrochloride","","- C24 H25 Cl N4 -","- C24 H25 Cl N4 -","- C96 H100 Cl4 N16 -","4","1","NA0091","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Fernàndez-Castaño, Cristina","Self-assembly of N<i>H</i>-pyrazoles <i>via</i> intermolecular N—H···N hydrogen bonds","Acta Crystallographica Section B","1999","55","6","985","993","10.1107/S0108768199004966","","","0.71073","MoKα","","0.1537","0.0562","","","","0.1257","","","","","","0.971","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105618","16.409","0.003","7.619","0.001","13.544","0.006","90","","90","","90","","1693.3","0.8","293","2","293","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","3-hydroxy-5-methyl-4-(3'-methylpyrazol-5'-yl)pyrazole","","- C8 H10 N4 O -","- C8 H10 N4 O -","- C64 H80 N32 O8 -","8","1","NA0091","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Fernàndez-Castaño, Cristina","Self-assembly of N<i>H</i>-pyrazoles <i>via</i> intermolecular N—H···N hydrogen bonds","Acta Crystallographica Section B","1999","55","6","985","993","10.1107/S0108768199004966","","","0.71073","MoKα","","0.1142","0.0696","","","","0.1863","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105619","7.196","0.003","14.125","0.002","10.862","0.002","90","","97.34","0.03","90","","1095","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","E,2-(4-cyanophenylhydrazono)-3-oxobutanenitrile","","- C11 H8 N4 O -","- C11 H8 N4 O -","- C44 H32 N16 O4 -","4","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.1536","0.0626","","","","0.169","","","","","","0.945","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105620","7.052","0.002","13.211","0.002","11.996","0.002","90","","104.96","0.02","90","","1079.7","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","E,2-(4-methylphenylhydrazono)-3-oxobutanenitrile","","- C11 H11 N3 O -","- C11 H11 N3 O -","- C44 H44 N12 O4 -","4","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0694","0.0451","","","","0.14","","","","","","1.057","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105621","8.638","0.003","10.841","0.002","12.208","0.002","90","","94.69","0.02","90","","1139.4","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","E,2-(4-acetylphenylhydrazono)-3-oxobutanenitrile","","- C12 H11 N3 O2 -","- C12 H11 N3 O2 -","- C48 H44 N12 O8 -","4","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0941","0.0532","","","","0.1548","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105622","15.236","0.002","6.618","0.001","11.379","0.001","90","","90","","90","","1147.4","0.3","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","E,2-(2-methylphenylhydrazono)-3-oxobutanenitrile","","- C11 H11 N3 O2 -","- C11 H11 N3 O2 -","- C44 H44 N12 O8 -","4","0.5","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0896","0.0501","","","","0.1458","","","","","","1.025","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105623","6.878","0.002","8.241","0.001","11.395","0.001","105.21","0.01","96.62","0.02","102.92","0.02","597","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","E,2-(2-acetylphenylhydrazono)-3-oxobutanenitrile","","- C12 H11 N3 O2 -","- C12 H11 N3 O2 -","- C24 H22 N6 O4 -","2","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0743","0.0487","","","","0.1495","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105624","7.184","0.001","19.491","0.002","8.084","0.001","90","","109.27","0.01","90","","1068.5","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","E, 2-(2-nitrophenylhydrazono)-3-oxobutanenitrile","","- C10 H8 N4 O3 -","- C10 H8 N4 O3 -","- C40 H32 N16 O12 -","4","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0561","0.0401","","","","0.1173","","","","","","1.085","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105625","12.684","0.007","11.74","0.002","11.024","0.003","90","","111.4","0.04","90","","1528.4","1.1","296","","296","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Ph-TEMPO","4-benzylideneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H23 N2 O -","- C16 H23 N2 O -","- C64 H92 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0987","0.0498","","","","0.147","","","","","","1.012","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105626","12.5774","0.0014","11.6228","0.0016","10.8229","0.0017","90","","110.853","0.009","90","","1478.5","0.4","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Ph-TEMPO","4-benzylideneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H23 N2 O -","- C16 H23 N2 O -","- C64 H92 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.049","0.0358","","","","0.0991","","","","","","1.016","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105627","13.5737","0.0018","11.8796","0.0018","11.1628","0.0016","90","","98.76","0.011","90","","1779","0.4","296","","296","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","MeS-Ph-TEMPO","4-(4-methylthiophenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C17 H25 N2 O S -","- C17 H25 N2 O S -","- C68 H100 N8 O4 S4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0609","0.0401","","","","0.1217","","","","","","1.015","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105628","12.425","0.005","11.598","0.004","11.038","0.005","90","","109.53","0.04","90","","1499.1","1.1","297","","297","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3-Py-TEMPO","4-(3-pyridylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C15 H22 N3 O -","- C15 H22 N3 O -","- C60 H88 N12 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0955","0.0488","","","","0.1347","","","","","","0.981","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105629","12.49","0.003","11.597","0.005","11.28","0.006","90","","97.12","0.03","90","","1621.3","1.2","294","","294","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Me-Ph-TEMPO","4-(4-methylphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C17 H25 N2 O -","- C17 H25 N2 O -","- C68 H100 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0745","0.0496","","","","0.1617","","","","","","1.036","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105630","12.4422","0.0019","11.495","0.003","11.094","0.002","90","","97.381","0.013","90","","1573.6","0.6","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Me-Ph-TEMPO","4-(4-methylphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C17 H25 N2 O -","- C17 H25 N2 O -","- C68 H100 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0689","0.0551","","","","0.1653","","","","","","1.13","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105631","20.0837","0.0019","5.6969","0.0007","15.106","0.002","90","","90","","90","","1728.4","0.4","295","","295","","","","","","","","","4","P n a 21","P 2c -2n","33","Naph-TEMPO","4-(2-naphthylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C20 H25 N2 O -","- C20 H25 N2 O -","- C80 H100 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0772","0.0433","","","","0.1101","","","","","","1.072","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105632","30.565","0.009","5.993","0.002","22.032","0.005","90","","90","","90","","4036","2","297","","297","","","","","","","","","4","P c a 21","P 2c -2ac","29","PhO-Ph-TEMPO","4-(4-phenoxyphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C22 H27 N2 O2 -","- C22 H27 N2 O2 -","- C176 H216 N16 O16 -","8","2","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.155","0.0588","","","","0.1242","","","","","","0.966","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105633","11.1835","0.0018","15.487","0.002","11.566","0.0018","90","","114.539","0.011","90","","1822.3","0.5","294","","294","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4-MeSO2-Ph-TEMPO","4-(4-mesylphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C17 H25 N2 O3 S -","- C17 H25 N2 O3 S -","- C68 H100 N8 O12 S4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0581","0.0409","","","","0.1235","","","","","","1.007","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105634","12.3717","0.0007","5.6744","0.0003","7.4805","0.0004","90","","107.816","0.002","90","","499.96","0.05","293","2","293","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Pentathulium dirhenium dodecaoxide","","- O12 Re2 Tm5 -","- O12 Re2 Tm5 -","- O24 Re4 Tm10 -","2","0.25","OS0018","Ehrenberg, H.; Hartmann, T.; Wltschek, G.; Fuess, H.; Morgenroth, W.; Krane, H.-G.","The crystal structure of Tm~5~Re~2~O~12~","Acta Crystallographica Section B","1999","55","6","849","852","10.1107/S0108768199005194","","","0.4275","synchrotron","","0.0849","0.0682","","","","0.1518","","","","","","1.246","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105635","5.985","0.003","9.291","0.005","10.931","0.006","90","","100.32","0.03","90","","598","0.6","295","2","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl2 H8 Ni O4 -","- Cl2 H8 Ni O4 -","- Cl8 H32 Ni4 O16 -","4","1","OS0021","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge density in NiCl~2~.4H~2~O at 295 and 30K","Acta Crystallographica Section B","1999","55","6","830","840","10.1107/S0108768199005741","","","0.71073","MoKα","","","0.0284","","","0.0341","","","","","","","1.312","","","","has coordinates","206183","2020-10-21","18:00:00",""
"2105636","6.006","0.003","9.338","0.005","10.986","0.005","90","","100.45","0.03","90","","605.9","0.5","295","2","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl2 H8 Ni O4 -","- Cl2 H8 Ni O4 -","- Cl8 H32 Ni4 O16 -","4","1","OS0021","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge density in NiCl~2~.4H~2~O at 295 and 30K","Acta Crystallographica Section B","1999","55","6","830","840","10.1107/S0108768199005741","","neutron","0.8405","neutron","","","0.18","","","0.17","","","","","","","2.34","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105637","5.961","0.003","9.273","0.005","10.891","0.007","90","","100.02","0.05","90","","592.8","0.6","30","1","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl2 H8 Ni O4 -","- Cl2 H8 Ni O4 -","- Cl8 H32 Ni4 O16 -","4","1","OS0021","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge density in NiCl~2~.4H~2~O at 295 and 30K","Acta Crystallographica Section B","1999","55","6","830","840","10.1107/S0108768199005741","","","0.71073","MoKα","","","0.0215","","","0.0327","","","","","","","1.421","","","","has coordinates","206183","2020-10-21","18:00:00",""
"2105638","5.968","0.002","9.283","0.003","10.897","0.003","90","","100.08","0.02","90","","594.4","0.3","30","1","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl2 H8 Ni O4 -","- Cl2 H8 Ni O4 -","- Cl8 H32 Ni4 O16 -","4","1","OS0021","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge density in NiCl~2~.4H~2~O at 295 and 30K","Acta Crystallographica Section B","1999","55","6","830","840","10.1107/S0108768199005741","","neutron","0.8405","neutron","","","0.126","","","0.142","","","","","","","2.99","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105639","8.5313","0.0002","11.4382","0.0002","13.307","0.0001","90","","90.038","0.001","90","","1298.53","0.04","297","2","297","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Dimethylammonium tetrachlorocobaltate(II)","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","OS0024","Mahmoudkhani, Amir H.; Langer, Vratislav","Structure of [(CH~3~)~2~NH~2~]~2~CoCl~4~ at elevated temperatures","Acta Crystallographica Section B","1999","55","5","752","757","10.1107/S0108768199004012","","","0.71073","MoKα","","0.053","0.0336","","","","0.0816","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105640","8.5513","0.0005","11.4527","0.0007","13.3364","0.0008","90","","90.01","0.001","90","","1306.11","0.14","320","2","320","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Dimethylammonium tetrachlorocobaltate(II)","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","OS0024","Mahmoudkhani, Amir H.; Langer, Vratislav","Structure of [(CH~3~)~2~NH~2~]~2~CoCl~4~ at elevated temperatures","Acta Crystallographica Section B","1999","55","5","752","757","10.1107/S0108768199004012","","","0.71073","MoKα","","0.0617","0.0341","","","","0.0841","","","","","","0.989","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105641","8.564","0.0002","11.4573","0.0003","13.359","0.0003","90","","90.037","0.001","90","","1310.79","0.05","343","2","343","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Dimethylammonium tetrachlorocobaltate(II)","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","OS0024","Mahmoudkhani, Amir H.; Langer, Vratislav","Structure of [(CH~3~)~2~NH~2~]~2~CoCl~4~ at elevated temperatures","Acta Crystallographica Section B","1999","55","5","752","757","10.1107/S0108768199004012","","","0.71073","MoKα","","0.0677","0.0357","","","","0.0846","","","","","","0.998","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105642","8.5775","0.0005","11.4679","0.0006","13.3855","0.0006","90","","90.021","0.001","90","","1316.68","0.12","366","2","366","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Dimethylammonium Tetrachlorocobaltate(II)","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","OS0024","Mahmoudkhani, Amir H.; Langer, Vratislav","Structure of [(CH~3~)~2~NH~2~]~2~CoCl~4~ at elevated temperatures","Acta Crystallographica Section B","1999","55","5","752","757","10.1107/S0108768199004012","","","0.71073","MoKα","","0.0653","0.0371","","","","0.0922","","","","","","1.006","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105643","13.218","0.001","6.65","0.0009","10.761","0.001","90","0.003","90","0.003","90","0.003","945.89","0.17","9.6","0.3","9.6","0.3","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- As O5 Rb Ti -","- As O5 Rb Ti -","- As8 O40 Rb8 Ti8 -","8","2","OS0025","Almgren, Jenni; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Albertsson, Jörgen","Structure of and electron density in RbTiOAsO~4~ at 9.6K","Acta Crystallographica Section B","1999","55","5","712","720","10.1107/S010876819900395X","","","0.71069","MoKα","","0.034","0.032","","0.026","0.026","","","","4.596","","","4.56","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105644","13.261","0.002","6.6791","0.0008","10.769","0.001","90","0.01","90","0.01","90","0.01","953.8","0.2","295","2","295","1","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- As O5 Rb Ti -","- As O5 Rb Ti -","- As8 O40 Rb8 Ti8 -","8","2","OS0025","Almgren, Jenni; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Albertsson, Jörgen","Structure of and electron density in RbTiOAsO~4~ at 9.6K","Acta Crystallographica Section B","1999","55","5","712","720","10.1107/S010876819900395X","","","0.71069","MoKα","","0.064","0.055","","0.043","0.042","","","","4.763","","","4.845","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105645","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0471","0.0425","","","","0.1194","","","","","","1.133","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105646","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0364","0.0315","","","","0.0848","","","","","","1.19","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105647","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.087","0.0618","","","","0.1446","","","","","","1.31","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105648","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0487","0.035","","","","0.0878","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105649","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0798","0.0533","","","","0.115","","","","","","1.212","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105650","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0802","0.0539","","","","0.1184","","","","","","1.213","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105651","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0328","0.0277","","","","0.0736","","","","","","1.161","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105652","8.56","0.002","16.301","0.003","37.004","0.007","90","","92.31","0.03","90","","5159.2","1.8","291","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C31 H90 F2 N16 O10 -","- C31 H90 F2 N16 O10 -","- C124 H360 F8 N64 O40 -","4","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.075","","","0.075","","","","","2.05","2.05","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105653","9.839","0.002","15.16","0.003","14.583","0.003","90","","108.82","0.03","90","","2058.9","0.8","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H36 Cl N5 O2 -","- C14 H36 Cl N5 O2 -","- C56 H144 Cl4 N20 O8 -","4","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.058","","","0.069","","","","","1.47","1.47","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105654","9.866","0.002","16.274","0.003","15.277","0.003","90","","103.36","0.03","90","","2386.5","0.9","291","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H40 Cl N7 O3 -","- C15 H40 Cl N7 O3 -","- C60 H160 Cl4 N28 O12 -","4","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.06","","","0.065","","","","","1.68","1.68","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105655","8.857","0.002","10.639","0.002","15.115","0.003","88.01","0.03","75.02","0.03","66.72","0.03","1260.2","0.6","291","","","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H42 Br N7 O4 -","- C15 H14 Br N7 O4 -","- C30 H28 Br2 N14 O8 -","2","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.064","","","0.075","","","","","1.71","1.71","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105656","9.045","0.002","10.781","0.002","15.169","0.003","87.98","0.03","76","0.03","65.73","0.03","1305","0.6","291","","","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H42 I N7 O4 -","- C15 H42 I N7 O4 -","- C30 H84 I2 N14 O8 -","2","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.052","","","0.067","","","","","1.67","1.67","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105657","11.253","0.006","19.657","0.009","28.546","0.014","105.32","0.04","98.03","0.06","100.92","0.05","5858","6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C96.5 H158 N18 O26.5 -","- C96.5 H158 N18 O26.5 -","- C193 H316 N36 O53 -","2","1","SE0219","Geßmann, R.; Brückner, H.; Kokkinidis, M.","Structure of <i>Z</i>-(Aib)~9~OBu^<i>t^</i>","Acta Crystallographica Section B","1998","54","3","300","307","10.1107/S0108768197013402","","","1.54184","CuKα","","0.1313","0.1007","","0.2906","0.2606","","","","1.064","1.175","1.175","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105658","10.27","0.002","7.946","0.001","13.935","0.002","90","","90","","90","","1137.2","0.3","295","2","295","","","","","","","","","3","P n 21 a","P -2ac -2n","33","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","1","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.0414","","","0.0347","","","","","1.14","1.14","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105659","10.27","0.002","7.946","0.001","13.935","0.002","90","","90","","90","","1137.2","0.3","295","2","295","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","0.5","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.0454","","","0.0376","","","","","1.31","1.31","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105660","10.27","0.002","7.946","0.001","13.935","0.002","90","","90","","90","","1137.2","0.3","295","2","295","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","0.5","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.041","","","0.0333","","","","","1.13","1.13","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105661","10.24","0.001","7.9","0.001","13.888","0.001","90","","90","","90","","1123.5","0.2","238","","235","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","0.5","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.0413","","","0.049","","","","","1.6","1.6","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105662","10.231","0.001","7.873","0.001","13.906","0.001","90","0.007","90","","90","","1120.1","0.2","213","","213","","","","","","","","","3","P 21/n 1 1","-P 2xn","14","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","1","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.0363","","","0.0411","","","","","1.42","1.42","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105663","7.278","0.004","8.856","0.005","15.131","0.008","89.32","0.05","87.39","0.04","83.61","0.04","968.2","0.9","30","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H6 N4 Na2 Ni O3 -","- C4 H6 N4 Na2 Ni O3 -","- C16 H24 N16 Na8 Ni4 O12 -","4","2","AB0396","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K","Acta Crystallographica Section B","1998","54","5","600","612","10.1107/S0108768198002286","","","0.71069","MoKα","","","0.023","","","0.0346","","","","","1.19","1.19","","","","","has coordinates","199684","2020-10-21","18:00:00",""
"2105664","9.863","0.002","17.36","0.01","11.19","0.05","90","","102.44","0.01","90","","1871","8","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","","","","","- C73 H8 Br2 -","- C73 H8 Br2 -","- C146 H16 Br4 -","2","0.5","BK0044","Iversen, B. B.; Darovsky, A.; Bolotovsky, R.; Coppens, P.","Low-Temperature Synchrotron Radiation Study of a Twinned Disordered Crystal of Bis(4,4'-bromophenyl)-61,61-diyl Methano Fullerene C~60~","Acta Crystallographica Section B","1998","54","2","174","179","10.1107/S0108768197012007","","","0.643","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105665","9.863","0.002","17.36","0.01","11.19","0.05","90","","102.44","0.01","90","","1871","8","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","","","","","- C73 H8 Br2 -","- C134 H8 Br2 -","- C268 H16 Br4 -","2","0.5","BK0044","Iversen, B. B.; Darovsky, A.; Bolotovsky, R.; Coppens, P.","Low-Temperature Synchrotron Radiation Study of a Twinned Disordered Crystal of Bis(4,4'-bromophenyl)-61,61-diyl Methano Fullerene C~60~","Acta Crystallographica Section B","1998","54","2","174","179","10.1107/S0108768197012007","","","0.643","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105666","6.1024","0.0001","3.4973","0.0001","11.9586","0.0002","90","","105.771","0.001","90","","245.612","0.009","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","FR0004","Martin, A.; Pinkerton, A. A.","Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K Revisited","Acta Crystallographica Section B","1998","54","4","471","477","10.1107/S0108768197014596","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2105667","6.1024","0.0001","3.4973","0.0001","11.9586","0.0002","90","","105.771","0.001","90","","245.612","0.009","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","FR0004","Martin, A.; Pinkerton, A. A.","Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K Revisited","Acta Crystallographica Section B","1998","54","4","471","477","10.1107/S0108768197014596","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2105668","6.1024","0.0001","3.4973","0.0001","11.9586","0.0002","90","","105.771","0.001","90","","245.612","0.009","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","FR0004","Martin, A.; Pinkerton, A. A.","Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K Revisited","Acta Crystallographica Section B","1998","54","4","471","477","10.1107/S0108768197014596","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2105669","11.306","0.001","10.025","0.001","9.254","0.001","90","","90","","90","","1048.87","0.18","293","","","","","","","","","","","4","Cmca(00\g)s00","","","","","","- Eu0.976 Mo7.1 O14 V1.13 -","- Eu0.976 Mo7.1 O14 V1.132 -","- Eu3.904 Mo28.4 O56 V4.528 -","4","","LC0010","Leligny, H.; Grebille, D.; Roussel, P.; Labbé, Ph.; Hervieu, M.; Raveau, B.; Tortelier, J.; Gougeon, P.","Cluster configurations in modulated EuV~<i>x~</i>Mo~8{±~<i>y</i>}O~14~ crystals","Acta Crystallographica Section B","1999","55","4","467","483","10.1107/S0108768199000452","","","0.71073","MoKα","","","0.0411","","","0.0481","","","","","","","","","","","has coordinates","278158","2022-09-26","15:28:11",""
"2105670","11.325","0.001","10.024","0.001","9.24","0.001","90","","90","","90","","1048.94","0.18","293","","","","","","","","","","","4","Cmca(00\g)s00","","","","","","- Eu0.986 Mo7.3 O14 V1.1 -","- Eu0.986 Mo7.3 O14 V1.096 -","- Eu3.944 Mo29.2 O56 V4.384 -","4","","LC0010","Leligny, H.; Grebille, D.; Roussel, P.; Labbé, Ph.; Hervieu, M.; Raveau, B.; Tortelier, J.; Gougeon, P.","Cluster configurations in modulated EuV~<i>x~</i>Mo~8{±~<i>y</i>}O~14~ crystals","Acta Crystallographica Section B","1999","55","4","467","483","10.1107/S0108768199000452","","","0.71073","MoKα","","","0.0411","","","0.0449","","","","","","","","","","","has coordinates","278158","2022-09-26","15:28:11",""
"2105671","11.315","0.001","10.035","0.001","9.265","0.001","90","","90","","90","","1052","0.18","293","","","","","","","","","","","3","Cmca(00\g)s00","","","","","","- Eu Mo7.96 O14 -","- Eu Mo7.956 O14 -","- Eu4 Mo31.824 O56 -","4","","LC0010","Leligny, H.; Grebille, D.; Roussel, P.; Labbé, Ph.; Hervieu, M.; Raveau, B.; Tortelier, J.; Gougeon, P.","Cluster configurations in modulated EuV~<i>x~</i>Mo~8{±~<i>y</i>}O~14~ crystals","Acta Crystallographica Section B","1999","55","4","467","483","10.1107/S0108768199000452","","","0.71073","MoKα","","","0.0478","","","0.0553","","","","","","","","","","","has coordinates","278158","2022-09-26","15:28:11",""
"2105672","9.9073","0.0003","9.9073","","9.8703","0.0004","90","","90","","90.642","0.004","968.75","0.05","293","","293","","","","","","","","","3","P m n 21","P 2ac -2","","","","","- Cu8 Ge S6 -","- Cu8 Ge S6 -","- Cu32 Ge4 S24 -","4","1","OH0067","Onoda, Mitsuko; Chen, Xue-An; Kato, Katsuo; Sato, Akira; Wada, Hiroaki","Structure refinement of Cu~8~GeS~6~ using X-ray diffraction data from a multiple-twinned crystal","Acta Crystallographica Section B","1999","55","5","721","725","10.1107/S0108768199004541","","","0.7093","MoKα","","","0.087","","","0.094","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105673","9.789","0.003","7.541","0.003","13.418","0.003","90","","90","","90","","990.5","0.5","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl16 Cs8 Hg4 -","4","0.5","SE0279","Bagautdinov, Bagautdin; Pilz, Katrin; Ludecke, Jens; van Smaalen, Sander","Modulated structures of Cs~2~HgCl~4~: the 5<i>a</i> superstructure at 185 K and the 3<i>c</i> superstructure at 176 K","Acta Crystallographica Section B","1999","55","6","886","895","10.1107/S0108768199008071","","","0.71073","multicolumn","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2105674","9.7729","0.0001","7.5276","0.0004","13.3727","0.0007","90","","90","","90","","983.78","0.07","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl16 Cs8 Hg4 -","4","0.5","SE0279","Bagautdinov, Bagautdin; Pilz, Katrin; Ludecke, Jens; van Smaalen, Sander","Modulated structures of Cs~2~HgCl~4~: the 5<i>a</i> superstructure at 185 K and the 3<i>c</i> superstructure at 176 K","Acta Crystallographica Section B","1999","55","6","886","895","10.1107/S0108768199008071","","","0.7","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2105675","8.006","0.003","5.482","0.003","19.444","0.008","90","","110.46","0.03","90","","799.5","0.6","20","1","8.4","0.4","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C10 H10 O2 -","- C10 H10 O2 -","- C40 H40 O8 -","4","1","SH0126","Herbstein, Frank H.; Iversen, Bo Brummerstedt; Kapon, Moshe; Larsen, Finn Krebs; Madsen, Georg Kent Hellerup; Reisner, George M.","X-ray and neutron diffraction study of benzoylacetone in the temperature range 8–300 K: comparison with other <i>cis</i>-enol molecules","Acta Crystallographica Section B","1999","55","5","767","787","10.1107/S0108768199004279","","","0.5616","AgKα","","","0.0256","","","0.0231","","","","","0.9","0.9","","","","","has coordinates,has Fobs","281832","2023-03-13","07:49:04",""
"2105676","8.027","0.007","5.483","0.002","19.478","0.013","90","","110.42","0.05","90","","803.4","1","20","1","20","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C10 H10 O2 -","- C10 H10 O2 -","- C40 H40 O8 -","4","1","SH0126","Herbstein, Frank H.; Iversen, Bo Brummerstedt; Kapon, Moshe; Larsen, Finn Krebs; Madsen, Georg Kent Hellerup; Reisner, George M.","X-ray and neutron diffraction study of benzoylacetone in the temperature range 8–300 K: comparison with other <i>cis</i>-enol molecules","Acta Crystallographica Section B","1999","55","5","767","787","10.1107/S0108768199004279","","neutron","1.012","neutron","","","0.0516","","","0.05","","","","","2.25","2.25","","","","","has coordinates,has Fobs","281832","2023-03-13","07:50:12",""
"2105677","9.3882","0.0009","4.8452","0.0004","9.0119","0.0007","90","","94.33","0.005","90","","408.76","0.06","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","lithium chloroacetate","chloroacetic acid, lithium salt","","- C2 H2 Cl Li O2 -","- C2 Cl Li O2 -","- C8 Cl4 Li4 O8 -","4","1","HR0041","Ehrenberg, H.; Hasse, B.; Schwarz, K.; Epple, M.","Structure determination of lithium chloroacetate, lithium bromoacetate and lithium iodoacetate by powder diffraction","Acta Crystallographica Section B","1999","55","4","517","524","10.1107/S0108768199003614","","","1.2841","synchrotron","","","","","","","","","","2.24","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105678","9.7165","0.0011","4.861","0.0006","9.0228","0.0011","90","","93.946","0.005","90","","425.15","0.09","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","lithium bromoacetat","bromoacetic acid, lithium salt","","- C2 H2 Br Li O2 -","- C2 Br Li O2 -","- C8 Br4 Li4 O8 -","4","1","HR0041","Ehrenberg, H.; Hasse, B.; Schwarz, K.; Epple, M.","Structure determination of lithium chloroacetate, lithium bromoacetate and lithium iodoacetate by powder diffraction","Acta Crystallographica Section B","1999","55","4","517","524","10.1107/S0108768199003614","","","1.2841","synchrotron","","","","","","","","","","2.24","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105679","10.1812","0.001","4.8922","0.0008","9.0468","0.001","90","","93.251","0.005","90","","449.88","0.1","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","lithium iodoacetate","iodoacetic acid, lithium salt","","- C2 H2 I Li O2 -","- C2 I Li O2 -","- C8 I4 Li4 O8 -","4","1","HR0041","Ehrenberg, H.; Hasse, B.; Schwarz, K.; Epple, M.","Structure determination of lithium chloroacetate, lithium bromoacetate and lithium iodoacetate by powder diffraction","Acta Crystallographica Section B","1999","55","4","517","524","10.1107/S0108768199003614","","","1.2006","synchrotron","","","","","","","","","","2.03","","","","","","","has coordinates","190398","2020-10-21","18:00:00",""
"2105681","5.15463","0.00005","5.15463","0.00005","5.15463","0.00005","90","","90","","90","","136.96","0.002","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","Yttria-stabilized cubic zirconia","Yttrium Zirconium Oxide","","- O1.879 Y0.242 Zr0.758 -","- O14 Y Zr8 -","- O56 Y4 Zr32 -","4","0.0208333","OH0066","Ishizawa, N.; Matsushima, Y.; Hayashi, M.; Ueki, M.","Synchrotron radiation study of yttria-stabilized zirconia, Zr~0.758~Y~0.242~O~1.879~","Acta Crystallographica Section B","1999","55","5","726","735","10.1107/S0108768199005108","","","0.7502","Synchrotronradiations","","0.005","0.005","","0.009","0.009","","","","6.184","6.184","6.184","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105682","5.15463","0.00005","5.15463","0.00005","5.15463","0.00005","90","","90","","90","","136.96","0.002","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","Yttria-stabilized cubic zirconia","Yttrium Zirconium Oxide","","- O1.879 Y0.242 Zr0.758 -","- O14 Y Zr8 -","- O56 Y4 Zr32 -","4","0.0208333","OH0066","Ishizawa, N.; Matsushima, Y.; Hayashi, M.; Ueki, M.","Synchrotron radiation study of yttria-stabilized zirconia, Zr~0.758~Y~0.242~O~1.879~","Acta Crystallographica Section B","1999","55","5","726","735","10.1107/S0108768199005108","","","0.7281","Synchrotronradiation","","0.009","0.009","","0.013","0.013","","","","5.876","5.876","5.876","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105683","5.451","0.002","19.493","0.001","5.441","0.002","90","","100.12","0.05","90","","569.1","0.3","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","Glycine Silver Nitrate","Glycine Silver Nitrate","","- C4 H10 Ag2 N4 O10 -","- C4 H10 Ag2 N4 O10 -","- C8 H20 Ag4 N8 O20 -","2","1","BP5051","Choudhury, R. R.; Chitra, R.; Aliouane, N.; Schefer, J.","Ferroelectric glycine silver nitrate: a single-crystal neutron diffraction study","Acta Crystallographica Section B","2013","69","6","595","602","10.1107/S2052519213024573","","neutron","1.1761","neutron","","0.0591","0.059","","","0.1566","0.1567","","","","","","1.198","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105684","5.451","0.005","19.493","0.009","5.541","0.002","90","","100.2","0.06","90","","579.5","0.6","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","Glycine Silver Nitrate","Glycine Silver Nitrate","","- C4 H10 Ag2 N4 O10 -","- C2 H5 Ag N2 O5 -","- C8 H20 Ag4 N8 O20 -","4","1","BP5051","Choudhury, R. R.; Chitra, R.; Aliouane, N.; Schefer, J.","Ferroelectric glycine silver nitrate: a single-crystal neutron diffraction study","Acta Crystallographica Section B","2013","69","6","595","602","10.1107/S2052519213024573","","neutron","1.1761","neutron","","0.166","0.1583","","","0.4049","0.4062","","","","","","2.169","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105685","9.5387","0.0008","8.6601","0.0007","5.262","0.0004","90","","108.701","0.006","90","","411.72","0.06","296","","296","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Mg2 O6 Si2 -","- Mg2 O6 Si2 -","- Mg8 O24 Si8 -","4","0.5","BP5052","Yoshiasa, Akira; Nakatsuka, Akihiko; Okube, Maki; Katsura, Tomoo","Single-crystal metastable high-temperature <i>C</i>2/<i>c</i> clinoenstatite quenched rapidly from high temperature and high pressure","Acta Crystallographica Section B","2013","69","6","541","546","10.1107/S2052519213028248","","","0.71069","MoKα","","","0.029","","","","0.0195","","","","","","1.508","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105686","10.8746","0.0008","11.2843","0.0007","15.0197","0.0007","99.886","0.005","96.852","0.005","94.714","0.005","1792.8","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H18 N3 S6 Sb -","- C9 H18 N3 S6 Sb -","- C36 H72 N12 S24 Sb4 -","4","2","BP5059","Chauhan, H. P. S.; Carpenter, Jaswant","Supramolecular association <i>via</i> Sb···S and C—H···S interactions in dimeric <i>tris</i>(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-<i>S</i>,<i>S</i>')antimony(III): an approach to overcome the concept of steric bulk on such interactions","Acta Crystallographica Section B","2013","69","6","613","620","10.1107/S2052519213029618","","","0.71073","MoKα","","0.1644","0.1432","","","0.3653","0.4007","","","","","","1.422","","","","has coordinates","188723","2020-10-21","18:00:00",""
"2105687","4.3352","0.0001","4.4251","0.0001","26.7006","0.0009","90","","90","","90","","512.22","0.02","293","2","293","2","","","","","","","","2","P m m m","-P 2 2","47","","beta-triterbium heptastannide","","- Sn6.97 Tb3 -","- Sn6.97 Tb3 -","- Sn13.94 Tb6 -","2","0.25","DK5011","Oshchapovsky, Igor; Pavlyuk, Volodymyr; Chumak, Igor","Tb~3~Sn~7~: polymorphism and crystal structure of high-temperature modification","Acta Crystallographica Section B","2013","69","6","527","533","10.1107/S2052519213024378","","","0.71073","MoKα","","0.0425","0.0279","","","0.0867","0.0876","","","","","","1.066","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105688","9.2532","0.001","10.1555","0.0016","12.661","0.0012","90","","90","","90","","1189.8","0.3","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3-(1-amino-ethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[e][1,2] oxaphosphinin-4-one","","- C11 H12 N O4 P -","- C11 H12 N O4 P -","- C44 H48 N4 O16 P4 -","4","1","GW5021","Małecka, Magdalena; Mondal, Swastik; van Smaalen, Sander; Paulmann, Carsten","Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[<i>e</i>][1,2]oxaphosphinin-4-one","Acta Crystallographica Section B","2013","69","6","621","628","10.1107/S2052519213027267","","","0.6","synchrotron","","0.018","0.015","","","","0.017","0.023","","","","","1.372","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105689","13.77027","0.00017","6.63687","0.00008","10.35113","0.00014","90","","121.479","0.0003","90","","806.779","0.018","298","","298","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- F Mn Na O4 S -","- F Mn Na O4 S -","- F8 Mn8 Na8 O32 S8 -","8","1","KD5072","Barpanda, Prabeer; Ling, Chris D.; Oyama, Gosuke; Yamada, Atsuo","Sodium manganese fluorosulfate with a triplite structure","Acta Crystallographica Section B","2013","69","6","584","588","10.1107/S2052519213024093","powder diffraction","x-ray","0.58966","","","","","","","","","0.04073","","2.17","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105690","13.8784","0.0015","8.3444","0.0009","6.9228","0.0007","90","","92.832","0.0013","90","","800.73","0.15","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H10 N Na O3 -","- C6 H10 N Na O3 -","- C24 H40 N4 Na4 O12 -","4","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0406","0.034","","","0.0912","0.0956","","","","","","1.034","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105691","8.2804","0.0014","28.818","0.005","7.2304","0.0012","90","","90","","90","","1725.4","0.5","150","2","150","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C6 H10 K N O3 -","- C6 H10 K N O3 -","- C48 H80 K8 N8 O24 -","8","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0663","0.0471","","","0.0907","0.0975","","","","","","1.105","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105692","13.9109","0.0016","7.8661","0.0009","7.0235","0.0008","90","","98.8733","0.0015","90","","759.35","0.15","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 N O2 Rb -","- C6 H8 N O2 Rb -","- C24 H32 N4 O8 Rb4 -","4","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0368","0.0303","","","0.0743","0.0788","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105693","14.174","0.003","8.2056","0.0014","7.0984","0.0012","90","","100.605","0.002","90","","811.5","0.3","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 Cs N O2 -","- C6 H8 Cs N O2 -","- C24 H32 Cs4 N4 O8 -","4","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0417","0.0365","","","0.093","0.098","","","","","","1.048","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105694","10.764","0.002","12.106","0.002","7.1736","0.0013","90","","92.363","0.003","90","","934","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H10 Cs N O2 -","- C7 H10 Cs N O2 -","- C28 H40 Cs4 N4 O8 -","4","1","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0635","0.0395","","","0.0868","0.0971","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105695","11.6376","0.001","24.98","0.002","7.2431","0.0006","90","","100.756","0.0011","90","","2068.6","0.3","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H12 Cs N O2 -","- C8 H12 Cs N O2 -","- C64 H96 Cs8 N8 O16 -","8","2","PS5030","Clegg, William; Tooke, Duncan M.","Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures","Acta Crystallographica Section B","2013","69","6","603","612","10.1107/S2052519213025980","","","0.71073","MoKα","","0.0387","0.0286","","","0.0604","0.064","","","","","","1.055","","","","has coordinates","223448","2020-10-21","18:00:00",""
"2105696","5.0993","0.0003","11.9416","0.0006","5.4608","0.0003","90","","111.784","0.002","90","","308.78","0.03","288","2","288","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B Structural Science","2002","58","4","728","","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0407","0.0371","","","0.0764","0.0777","","","","","","1.204","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105697","5.0999","0.0003","11.9516","0.0006","5.4594","0.0003","90","","111.781","0.002","90","","309","0.03","301","2","301","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B Structural Science","2002","58","4","728","","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0297","0.0267","","","0.0602","0.0614","","","","","","1.154","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105698","5.1008","0.0003","11.9558","0.0008","5.4602","0.0003","90","","111.772","0.003","90","","309.23","0.03","304","2","304","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B Structural Science","2002","58","4","728","","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0309","0.0273","","","0.0653","0.0673","","","","","","1.087","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105699","5.1012","0.0003","11.9651","0.0009","5.4604","0.0004","90","","111.763","0.005","90","","309.53","0.04","313","2","313","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B Structural Science","2002","58","4","728","","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0321","0.03","","","0.0732","0.0741","","","","","","1.159","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105700","5.1026","0.0003","11.9752","0.0009","5.4602","0.0004","90","","111.757","0.005","90","","309.88","0.04","323","2","323","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B Structural Science","2002","58","4","728","","10.1107/S0108768102004263","","neutron","0.8395","neutron","","0.0334","0.0311","","","0.0736","0.0746","","","","","","1.155","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105701","5.1074","0.0003","12.0775","0.0009","5.4596","0.0004","90","","111.827","0.005","90","","312.63","0.04","427","2","427","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.","Structural characterization of crystals of α-glycine during anomalous electrical behaviour","Acta Crystallographica Section B Structural Science","2002","58","4","728","","10.1107/S0108768102004263","","neutron","0.8397","neutron","","0.0331","0.0314","","","0.0708","0.0718","","","","","","1.333","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105702","6.97","0.003","9.514","0.005","9.752","0.005","90","","90","","90","","646.7","0.6","150","","150","","","","","","","","Aldrich","3","P b c a","-P 2ac 2ab","61","","","","- C3 H4 O -","- C3 H4 O -","- C24 H32 O8 -","8","1","","Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd","Significant progress in predicting the crystal structures of small organic molecules ‒ a report on the fourth blind test","Acta Crystallographica Section B Structural Science","2009","65","2","107","125","10.1107/S0108768109004066","","","0.71073","MoKα","","0.057","0.0447","","0.1195","0.0996","0.1195","","","","","","1.4022","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105703","3.8943","0.0005","13.5109","0.0017","14.4296","0.0017","90","","93.636","0.002","90","","757.69","0.16","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,6-dibromo-1-chloro-4-fluorobenzene","","- C6 H2 Br2 Cl F -","- C6 H2 Br2 Cl F -","- C24 H8 Br8 Cl4 F4 -","4","1","","Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd","Significant progress in predicting the crystal structures of small organic molecules ‒ a report on the fourth blind test","Acta Crystallographica Section B Structural Science","2009","65","2","107","125","10.1107/S0108768109004066","","","0.71073","MoKα","","0.039","0.036","","","0.088","0.089","","","","","","1.08","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105704","13.06","0.003","9.738","0.002","9.335","0.002","90","","105.8","0.003","90","","1142.4","0.4","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N2 S3 -","- C10 H10 N2 S3 -","- C40 H40 N8 S12 -","4","1","","Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd","Significant progress in predicting the crystal structures of small organic molecules ‒ a report on the fourth blind test","Acta Crystallographica Section B Structural Science","2009","65","2","107","125","10.1107/S0108768109004066","","","0.71073","MoKα","","0.0515","0.0324","","","0.0705","0.0766","","","","","","0.985","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105705","7.2795","0.001","13.6699","0.0018","12.6695","0.0016","90","","96.646","0.003","90","","1252.3","0.3","203","2","203","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-amino-4-methylpyrimidine, 2-methylbenzoic acid","","- C13 H15 N3 O2 -","- C13 H15 N3 O2 -","- C52 H60 N12 O8 -","4","1","","Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd","Significant progress in predicting the crystal structures of small organic molecules ‒ a report on the fourth blind test","Acta Crystallographica Section B Structural Science","2009","65","2","107","125","10.1107/S0108768109004066","","","0.71073","MoKα","","0.0799","0.0457","","","0.1075","0.1218","","","","","","1.009","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105706","11.17701","0.00007","11.17701","0.00007","11.17701","0.00007","90","","90","","90","","1396.29","0.015","237","","293","","","","","","","","","2","P a -3","-P 2ac 2ab 3","205","Silicon bromide","Silicontetrabromide","","- Br4 Si -","- Br4 Si -","- Br32 Si8 -","8","0.333333","BK5083","Wolf, Alexandra K.; Glinnemann, Jürgen; Schmidt, Martin U.; Tong, Jianwei; Dinnebier, Robert E.; Simon, Arndt; Köhler, Jürgen","SiBr4‒ prediction and determination of crystal structures","Acta Crystallographica Section B Structural Science","2009","65","3","342","349","10.1107/S0108768109012051","powder diffraction","x-ray","0.92103","synchrotron","","","","","","","","0.0056","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105707","10.1319","0.0004","6.7002","0.0002","10.2389","0.0003","90","","102.665","0.002","90","","678.16","0.04","147","","293","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Silicon bromide","Silicontetrabromide","","- Br4 Si -","- Br4 Si -","- Br16 Si4 -","4","1","BK5083","Wolf, Alexandra K.; Glinnemann, Jürgen; Schmidt, Martin U.; Tong, Jianwei; Dinnebier, Robert E.; Simon, Arndt; Köhler, Jürgen","SiBr4‒ prediction and determination of crystal structures","Acta Crystallographica Section B Structural Science","2009","65","3","342","349","10.1107/S0108768109012051","powder diffraction","x-ray","0.92103","synchrotron","","","","","","","","0.02541","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105715","10.201","0.001","10.201","0.001","5.3075","0.0005","90","","90","","90","","552.3","0.09","","","","","","","","","","","","1","P -4 21 m","P -4 2ab","113","","","","- Ta -","- Ta -","- Ta30 -","30","3.75","","Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir","The commensurate composite σ-structure of β-tantalum","Acta Crystallographica Section B Structural Science","2003","59","3","324","","10.1107/S0108768103009005","","","0.71073","MoKα","","0.0582","0.0582","","","0.0403","0.0403","","","","","","3.93","","","","has coordinates","292204","2024-06-05","14:01:46",""
"2105716","10.1815","0.0005","10.1815","0.0005","5.295","0.0001","90","","90","","90","","548.9","0.04","120","2","120","2","","","","","","","","1","P -4","P -4","81","Ta","Metal","","- Ta -","- Ta -","- Ta30 -","30","7.5","","Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir","The commensurate composite σ-structure of β-tantalum","Acta Crystallographica Section B Structural Science","2003","59","3","324","","10.1107/S0108768103009005","","","0.70013","synchrotron","","0.0363","0.0363","","","0.0501","0.0501","","","","","","1.74","","","","has coordinates","292204","2024-06-05","14:01:46",""
"2105722","7.2032","0.0002","6.9183","0.0003","27.515","0.002","90","","92.134","0.004","90","","1370.23","0.12","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dimethyl (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate","","- C13 H12 N2 O7 -","- C13 H12 N2 O7 -","- C52 H48 N8 O28 -","4","1","BI5027","Lombardo, Giuseppe M.; Rescifina, Antonio; Chiacchio, Ugo; Bacchi, Alessia; Punzo, Francesco","A top‒down approach to crystal engineering of a racemic Δ^2^-isoxazoline","Acta Crystallographica Section B","2014","70","1","172","180","10.1107/S2052520613030862","","","1.54178","CuKα","","0.0425","0.0402","","","0.1122","0.1138","","","","","","1.048","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105723","7.1962","0.0008","10.0563","0.0013","18.748","0.003","90","","91.548","0.012","90","","1356.2","0.3","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H8 Br Co N O5 -","- C13 H8 Br Co N O5 -","- C52 H32 Br4 Co4 N4 O20 -","4","1","BI5024","Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.","Distortions of a flexible metal-organic framework from substituted pendant ligands","Acta Crystallographica Section B","2014","70","1","11","18","10.1107/S2052520613027224","","","0.71073","MoKα","","0.252","0.1037","","","0.2305","0.2889","","","","","","0.957","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105724","7.1507","0.0002","18.1353","0.0004","11.6447","0.0003","90","","90","","90","","1510.09","0.07","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C14 H11 Co N O6 -","- C14 H11 Co N O6 -","- C56 H44 Co4 N4 O24 -","4","0.5","BI5024","Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.","Distortions of a flexible metal-organic framework from substituted pendant ligands","Acta Crystallographica Section B","2014","70","1","11","18","10.1107/S2052520613027224","","","1.54178","CuKα","","0.055","0.0529","","","0.1341","0.1359","","","","","","1.081","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2105725","18.025","0.016","7.184","0.006","11.906","0.011","90","","90","","90","","1542","2","100","2","100.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C17 H11.5 Co N O5.25 -","- C17 H11 Co N O5.25 -","- C68 H44 Co4 N4 O21 -","4","0.5","BI5024","Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.","Distortions of a flexible metal-organic framework from substituted pendant ligands","Acta Crystallographica Section B","2014","70","1","11","18","10.1107/S2052520613027224","","","0.71073","MoKα","","0.0992","0.0896","","","0.154","0.1585","","","","","","1.113","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105726","12.9936","0.0008","17.9026","0.0008","7.1797","0.0004","90","","116.294","0.008","90","","1497.33","0.17","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H13 Co N O5 -","- C19 H13 Co N O5 -","- C76 H52 Co4 N4 O20 -","4","0.5","BI5024","Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.","Distortions of a flexible metal-organic framework from substituted pendant ligands","Acta Crystallographica Section B","2014","70","1","11","18","10.1107/S2052520613027224","","","1.54184","CuKα","","0.0443","0.0391","","","0.0959","0.0997","","","","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105727","6.21","0.0008","9.7294","0.0013","9.2163","0.0013","90","","98.019","0.006","90","","551.4","0.13","103","2","103","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H2 F8 N2 -","- C12 H2 F8 N2 -","- C24 H4 F16 N4 -","2","0.5","BI5016","Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe","Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals","Acta Crystallographica Section B","2014","70","1","149","156","10.1107/S205252061302622X","","","0.71073","MoKα","","0.0379","0.032","","","0.0962","0.1035","","","","","","1.096","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105728","21.14","0.003","10.0766","0.0016","9.5589","0.0015","90","","111.347","0.012","90","","1896.5","0.5","103","2","103","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C14 H6 F8 I2 N2 O S -","- C14 H6 F8 I2 N2 O S -","- C56 H24 F32 I8 N8 O4 S4 -","4","0.5","BI5016","Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe","Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals","Acta Crystallographica Section B","2014","70","1","149","156","10.1107/S205252061302622X","","","0.71073","MoKα","","0.0399","0.027","","","0.0579","0.065","","","","","","1.076","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105729","5.9388","0.001","8.293","0.002","22.16","0.004","90","","95.371","0.012","90","","1086.6","0.4","103","2","103","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H8 F8 I2 N4 -","- C22 H8 F8 I2 N4 -","- C44 H16 F16 I4 N8 -","2","0.5","BI5016","Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe","Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals","Acta Crystallographica Section B","2014","70","1","149","156","10.1107/S205252061302622X","","","0.71073","MoKα","","0.0318","0.0235","","","0.0466","0.0495","","","","","","1.059","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105730","5.9758","0.0006","13.998","0.002","21.989","0.003","80.264","0.012","88.694","0.012","81.381","0.012","1792.4","0.4","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H26 F8 I2 N4 O2 -","- C40 H26 F8 I2 N4 O2 -","- C80 H52 F16 I4 N8 O4 -","2","1","BI5016","Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe","Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals","Acta Crystallographica Section B","2014","70","1","149","156","10.1107/S205252061302622X","","","0.71073","MoKα","","0.0457","0.032","","","0.0684","0.0734","","","","","","1.073","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105731","13.074","0.008","9.185","0.005","12.652","0.008","90","","109.33","0.06","90","","1433.7","1.6","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H15 F3 N2 S -","- C14 H15 F3 N2 S -","- C56 H60 F12 N8 S4 -","4","1","BI5003","Surov, Artem O.; Proshin, Alexey N.; Perlovich, German L.","Crystal structure analysis and sublimation thermodynamics of bicyclo derivatives of a neuroprotector family","Acta Crystallographica Section B","2014","70","1","47","53","10.1107/S2052520613024384","","","0.71073","MoKα","","0.2773","0.0745","","","0.1914","0.2209","","","","","","0.873","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105732","7.586","0.001","10.088","0.002","16.566","0.004","90","","91.41","0.03","90","","1267.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H15 F N2 S -","- C13 H15 F N2 S -","- C52 H60 F4 N8 S4 -","4","1","BI5003","Surov, Artem O.; Proshin, Alexey N.; Perlovich, German L.","Crystal structure analysis and sublimation thermodynamics of bicyclo derivatives of a neuroprotector family","Acta Crystallographica Section B","2014","70","1","47","53","10.1107/S2052520613024384","","","0.71073","MoKα","","0.1079","0.04","","","0.116","0.127","","","","","","0.984","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105733","8.7377","0.0002","14.1088","0.0003","20.83","0.0005","90","","90","","90","","2567.89","0.1","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H18 N2 S -","- C14 H18 N2 S -","- C112 H144 N16 S8 -","8","1","BI5003","Surov, Artem O.; Proshin, Alexey N.; Perlovich, German L.","Crystal structure analysis and sublimation thermodynamics of bicyclo derivatives of a neuroprotector family","Acta Crystallographica Section B","2014","70","1","47","53","10.1107/S2052520613024384","","","0.71073","MoKα","","0.0357","0.0328","","","0.0823","0.0853","","","","","","1.079","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105734","11.2247","0.0004","8.366","0.0003","21.5073","0.0008","90","","97.265","0.002","90","","2003.45","0.13","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C17 H20 O10.25 -","- C17 H20 O10.25 -","- C68 H80 O41 -","4","1","BI5023","Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger","Solvent‒guest control of two extremely similar tetrahydrofuran inclusion structures","Acta Crystallographica Section B","2014","70","1","126","131","10.1107/S2052520613031727","","","0.71073","MoKα","","0.0883","0.0739","","","0.2386","0.2544","","","","","","1.123","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105735","11.4634","0.0008","8.5336","0.0007","21.6678","0.0016","90","","99.58","0.002","90","","2090.1","0.3","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H22 O10.5 -","- C18 H22 O10.5 -","- C72 H88 O42 -","4","1","BI5023","Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger","Solvent‒guest control of two extremely similar tetrahydrofuran inclusion structures","Acta Crystallographica Section B","2014","70","1","126","131","10.1107/S2052520613031727","","","0.71073","MoKα","","0.1152","0.0994","","","0.3282","0.3528","","","","","","1.541","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105736","4.8645","0.0004","13.054","0.0011","15.508","0.0014","90","","90","","90","","984.78","0.15","100","1","100","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H10 B2 O2 -","- C12 H10 B2 O2 -","- C48 H40 B8 O8 -","4","1","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.1131","0.0814","","","0.1949","0.2204","","","","","","1.048","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105737","17.909","0.006","3.779","0.0001","17.355","0.003","90","","117.51","0.04","90","","1041.7","0.5","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H8 B2 F2 O2 -","- C12 H8 B2 F2 O2 -","- C48 H32 B8 F8 O8 -","4","1","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.064","0.0426","","","0.111","0.1241","","","","","","1.028","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105738","7.3645","0.001","3.8696","0.0006","20.125","0.003","90","","97.543","0.014","90","","568.55","0.15","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 B2 Cl2 O2 -","- C12 H8 B2 Cl2 O2 -","- C24 H16 B4 Cl4 O4 -","2","0.5","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.1405","0.0644","","","0.1342","0.1645","","","","","","0.992","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105739","8.988","0.003","3.905","0.0008","16.841","0.005","90","","96.11","0.03","90","","587.7","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 B2 Br2 O2 -","- C12 H8 B2 Br2 O2 -","- C24 H16 B4 Br4 O4 -","2","0.5","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.0486","0.0406","","","0.1031","0.1067","","","","","","1.062","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105740","24.719","0.002","24.719","0.002","4.6681","0.0004","90","","90","","120","","2470.2","0.4","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C8 H6 B2 O2 S2 -","- C8 H6 B2 O2 S2 -","- C72 H54 B18 O18 S18 -","9","0.5","BI5017","Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof","Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes","Acta Crystallographica Section B","2014","70","1","157","171","10.1107/S2052520613034987","","","0.71073","MoKα","","0.0579","0.0533","","","0.19","0.1933","","","","","","1.293","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105741","6.667","0.005","10.495","0.005","11.977","0.005","110.773","0.005","99.693","0.005","100.335","0.005","745.9","0.7","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C11 H10 Cl2 Li N2 O5 -","- C11 H10 Cl2 Li N2 O5 -","- C22 H20 Cl4 Li2 N4 O10 -","2","1","BI5007","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","","0.1","","","","0.3103","","","","","","1.079","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105742","6.5088","0.0002","18.1788","0.0006","9.6194","0.0002","90","","90","","90","","1138.19","0.06","293","2","293","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","RbDDQx2H2O","","","- C8 H4 Cl2 N2 O4 Rb -","- C8 H4 Cl2 N2 O4 Rb -","- C32 H16 Cl8 N8 O16 Rb4 -","4","1","","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","0.0441","0.0419","","","0.1165","0.119","","","","","","1.032","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105743","6.4217","0.0002","18.0295","0.0006","9.574","0.0002","90","","90","","90","","1108.48","0.06","120","2","120","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","RbDDQx2H2O","","","- C8 H4 Cl2 N2 O4 Rb -","- C8 H4 Cl2 N2 O4 Rb -","- C32 H16 Cl8 N8 O16 Rb4 -","4","1","","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","0.0428","0.0413","","","0.1168","0.1182","","","","","","1.12","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105744","6.6462","0.0001","18.2212","0.0003","9.7758","0.0002","90","","90","","90","","1183.87","0.04","293","2","293","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","CsDDQx2H2O","","","- C8 H4 Cl2 Cs N2 O4 -","- C8 H4 Cl2 Cs N2 O4 -","- C32 H16 Cl8 Cs4 N8 O16 -","4","1","","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","0.0373","0.0365","","","0.0918","0.0926","","","","","","1.066","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105745","6.5601","0.0003","18.152","0.001","9.7345","0.0004","90","","90","","90","","1159.17","0.1","120","2","120","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","CsDDQx2H2O","","","- C8 H4 Cl2 Cs N2 O4 -","- C8 H4 Cl2 Cs N2 O4 -","- C32 H16 Cl8 Cs4 N8 O16 -","4","1","","Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija","Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state","Acta Crystallographica Section B","2014","70","1","181","190","10.1107/S2052520613027170","","","1.5418","CuKα","","0.0609","0.0589","","","0.1568","0.1591","","","","","","1.056","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105746","7.2598","0.0011","10.2744","0.0015","27.997","0.004","90","","90","","90","","2088.3","0.5","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H26 N4 O4 -","- C22 H26 N4 O4 -","- C88 H104 N16 O16 -","4","1","BI5004","Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh","Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid","Acta Crystallographica Section B","2014","70","1","63","71","10.1107/S2052520613031260","","","0.71073","MoKα","","0.0503","0.0485","","","0.1082","0.1092","","","","","","1.131","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105747","9.9568","0.0017","12.914","0.002","20.203","0.004","90","","95.734","0.003","90","","2584.7","0.8","110","2","110","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C56 H62 N12 O8 -","- C56 H62 N12 O8 -","- C112 H124 N24 O16 -","2","1","BI5004","Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh","Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid","Acta Crystallographica Section B","2014","70","1","63","71","10.1107/S2052520613031260","","","0.71073","MoKα","","0.0763","0.0712","","","0.1733","0.1777","","","","","","1.11","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105748","9.9407","0.001","12.9624","0.0013","20.247","0.002","90","","95.928","0.002","90","","2595","0.4","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C56 H62 N12 O8 -","- C56 H62 N12 O8 -","- C112 H124 N24 O16 -","2","0.5","BI5004","Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh","Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid","Acta Crystallographica Section B","2014","70","1","63","71","10.1107/S2052520613031260","","","0.71073","MoKα","","0.0604","0.0489","","","0.1121","0.1173","","","","","","1.121","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105749","8.522","0.0002","12.291","0.0003","14.309","0.0004","90","","90","","90","","1498.78","0.07","173","2","173","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","(N-(2,6-difluorophenyl)formamide).(N-(2,6-dichlorophenyl)formamide) 0.73:0.27","","- C7 H5 Cl1.46 F0.54 N O -","- C7 H5 Cl1.456 F0.544 N O -","- C56 H40 Cl11.648 F4.352 N8 O8 -","8","1","GP5066","Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus","Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides","Acta Crystallographica Section B","2014","70","1","106","114","10.1107/S2052520613022129","","","0.71073","MoKα","","0.0379","0.0359","","","0.089","0.0899","","","","","","1.254","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105750","8.5073","0.0012","13.093","0.002","14.448","0.002","90","","90","","90","","1609.3","0.4","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(N-(2,6-dichlorophenyl)formamide).(N-(2,6-dimethylphenyl)formamide) 0.48:0.52","","- C8.03 H8.1 Cl0.97 N O -","- C8.032 H8.096 Cl0.968 N O -","- C64.256 H64.768 Cl7.744 N8 O8 -","8","1","","Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus","Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides","Acta Crystallographica Section B","2014","70","1","106","114","10.1107/S2052520613022129","","","0.71073","MoKα","","0.0835","0.0449","","","0.1157","0.1544","","","","","","0.857","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105751","9.208","0.0001","13.142","0.0002","14.617","0.0003","90","","90","","90","","1768.83","0.05","123","2","123","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(N-(2,6-dichlorophenyl)thioamide).(N-(2,6-dimethylphenyl)thioamide) 0.11:0.89","","- C8.78 H10.35 Cl0.22 N S -","- C8.782 H10.346 Cl0.218 N S -","- C70.256 H82.768 Cl1.744 N8 S8 -","8","1","","Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus","Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides","Acta Crystallographica Section B","2014","70","1","106","114","10.1107/S2052520613022129","","","0.71073","MoKα","","0.0432","0.0347","","","0.0919","0.0967","","","","","","1.065","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105752","9.022","0.001","9.003","0.0009","16.005","0.0016","90","","103.17","0.005","90","","1265.8","0.2","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(N-(2,6-diisopropylphenyl)formamide). (N-(2,6-diisopropylphenyl)thioamide) 0.54:0.46","","- C13 H19 N O0.5 S0.5 -","- C13 H19 N O0.536 S0.464 -","- C52 H76 N4 O2.144 S1.856 -","4","1","","Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus","Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides","Acta Crystallographica Section B","2014","70","1","106","114","10.1107/S2052520613022129","","","0.71073","MoKα","","0.1116","0.065","","","0.1807","0.2002","","","","","","1.115","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105753","7.368","0.002","13.121","0.004","16.247","0.004","90","","90","","90","","1570.7","0.7","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C13 H13 Cl N4 O6 S2 -","- C13 H13 Cl N4 O6 S2 -","- C52 H52 Cl4 N16 O24 S8 -","4","1","BI5011","Sanphui, Palash; Rajput, Lalit","Tuning solubility and stability of hydrochlorothiazide co-crystals","Acta Crystallographica Section B","2014","70","1","81","90","10.1107/S2052520613026917","","","0.71073","MoKα","","0.0381","0.0367","","","0.096","0.107","","","","","","1.135","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105754","7.6531","0.001","13.2192","0.0016","16.148","0.002","90","","90","","90","","1633.7","0.4","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C13 H14 Cl N5 O5 S2 -","- C13 H14 Cl N5 O5 S2 -","- C52 H56 Cl4 N20 O20 S8 -","4","1","BI5011","Sanphui, Palash; Rajput, Lalit","Tuning solubility and stability of hydrochlorothiazide co-crystals","Acta Crystallographica Section B","2014","70","1","81","90","10.1107/S2052520613026917","","","0.71073","MoKα","","0.0348","0.0336","","","0.0899","0.1004","","","","","","1.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105755","17.857","0.007","10.363","0.004","14.548","0.005","90","","96.459","0.004","90","","2675","1.7","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H24 Cl2 N8 O10 S4 -","- C18 H24 Cl2 N8 O10 S4 -","- C72 H96 Cl8 N32 O40 S16 -","4","0.5","BI5011","Sanphui, Palash; Rajput, Lalit","Tuning solubility and stability of hydrochlorothiazide co-crystals","Acta Crystallographica Section B","2014","70","1","81","90","10.1107/S2052520613026917","","","0.71073","MoKα","","0.0286","0.0275","","","0.0744","0.0753","","","","","","1.092","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105756","12.7042","0.0013","10.8626","0.0007","18.5745","0.0018","90","","110.905","0.006","90","","2394.6","0.4","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H22 Cl N5 O8 S2 -","- C21 H22 Cl N5 O8 S2 -","- C84 H88 Cl4 N20 O32 S8 -","4","1","BI5011","Sanphui, Palash; Rajput, Lalit","Tuning solubility and stability of hydrochlorothiazide co-crystals","Acta Crystallographica Section B","2014","70","1","81","90","10.1107/S2052520613026917","","","0.71073","MoKα","","0.0512","0.0443","","","0.1205","0.1392","","","","","","1.13","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105757","25.8297","0.001","8.756","0.0003","17.7432","0.0007","90","","99.951","0.002","90","","3952.5","0.3","150","2","150","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C3 H19 F N O18 P3 U2 -","- C3 H9 F N O18 P3 U2 -","- C24 H72 F8 N8 O144 P24 U16 -","8","1","BI5030","Monteiro, Bernardo; Fernandes, José A.; Pereira, Cláudia C. L.; Vilela, Sérgio M. F.; Tomé, João P. C.; Marçalo, Joaquim; Almeida Paz, Filipe A.","Metal-organic frameworks based on uranyl and phosphonate ligands","Acta Crystallographica Section B","2014","70","1","28","36","10.1107/S2052520613034781","","","0.71073","MoKα","","0.0322","0.0256","","","0.056","0.0585","","","","","","1.061","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105758","10.9522","0.0013","6.4691","0.0007","9.2802","0.001","90","","96.333","0.009","90","","653.5","0.13","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H10 O8 P2 U -","- C8 H10 O8 P2 U -","- C16 H20 O16 P4 U2 -","2","0.5","BI5030","Monteiro, Bernardo; Fernandes, José A.; Pereira, Cláudia C. L.; Vilela, Sérgio M. F.; Tomé, João P. C.; Marçalo, Joaquim; Almeida Paz, Filipe A.","Metal-organic frameworks based on uranyl and phosphonate ligands","Acta Crystallographica Section B","2014","70","1","28","36","10.1107/S2052520613034781","","","0.71073","MoKα","","0.0795","0.0339","","","0.0513","0.0598","","","","","","0.997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105759","8.7982","0.0003","11.8876","0.0004","12.6446","0.0004","95.219","0.002","106.752","0.002","96.98","0.002","1245.89","0.07","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H28 O20 P3 U1.5 -","- C9 H27 O20 P3 U1.5 -","- C18 H54 O40 P6 U3 -","2","1","BI5030","Monteiro, Bernardo; Fernandes, José A.; Pereira, Cláudia C. L.; Vilela, Sérgio M. F.; Tomé, João P. C.; Marçalo, Joaquim; Almeida Paz, Filipe A.","Metal-organic frameworks based on uranyl and phosphonate ligands","Acta Crystallographica Section B","2014","70","1","28","36","10.1107/S2052520613034781","","","0.71073","MoKα","","0.0267","0.0205","","","0.0393","0.0414","","","","","","1.076","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105760","10.3947","0.0003","17.5546","0.0005","47.27","0.0014","90","","91.321","0.002","90","","8623.3","0.4","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","18-crown-6/bis(4-aminobenzoic acid)","","- C26 H38 N2 O10 -","- C26 H38 N2 O10 -","- C312 H456 N24 O120 -","12","3","BI5005","Boardman, Nicole D.; Munshi, Tasnim; Scowen, Ian J.; Seaton, Colin C.","Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid","Acta Crystallographica Section B","2014","70","1","132","140","10.1107/S2052520613026036","","","0.71073","MoKα","","0.1236","0.0732","","","0.1679","0.1987","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105761","7.6055","0.0002","16.0157","0.0004","16.4476","0.0004","73.156","0.002","85.54","0.002","89.562","0.001","1911.45","0.09","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","18-crown-6/4-aminobenzoic acid/bis(3,5-dinitrobenzoic acid)","","- C33 H39 N5 O20 -","- C33 H39 N5 O20 -","- C66 H78 N10 O40 -","2","1","","Boardman, Nicole D.; Munshi, Tasnim; Scowen, Ian J.; Seaton, Colin C.","Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid","Acta Crystallographica Section B","2014","70","1","132","140","10.1107/S2052520613026036","","","0.71073","MoKα","","0.0958","0.0466","","","0.0947","0.1119","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105762","11.8719","0.0004","14.1629","0.0005","21.9663","0.0007","90","","95.342","0.001","90","","3677.4","0.2","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C34 H36 N6 Ni O8 S2 -","- C34 H36 N6 Ni O8 S2 -","- C136 H144 N24 Ni4 O32 S8 -","4","2","BI5029","Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A.","Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes","Acta Crystallographica Section B","2014","70","1","115","125","10.1107/S2052520613034665","","","0.71073","MoKα","","0.0396","0.0301","","","0.0671","0.072","","","","","","0.964","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105763","11.8991","0.0003","51.4066","0.0012","14.1366","0.0003","90","","99.498","0.001","90","","8528.7","0.3","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C30 H28 N6 Ni O8 S2 -","- C30 H28 N6 Ni O8 S2 -","- C300 H280 N60 Ni10 O80 S20 -","10","2.5","BI5029","Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A.","Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes","Acta Crystallographica Section B","2014","70","1","115","125","10.1107/S2052520613034665","","","0.71073","MoKα","","0.0691","0.05","","","0.1203","0.1274","","","","","","1.068","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105764","8.9345","0.0003","20.8306","0.0006","11.1406","0.0003","90","","90.66","0.001","90","","2073.25","0.11","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C50 H36 N6 Ni O4 S2 -","- C50 H36 N6 Ni O4 S2 -","- C100 H72 N12 Ni2 O8 S4 -","2","0.5","BI5029","Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A.","Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes","Acta Crystallographica Section B","2014","70","1","115","125","10.1107/S2052520613034665","","","0.71073","MoKα","","0.0293","0.0268","","","0.0696","0.0715","","","","","","0.884","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105765","22.076","0.003","14.793","0.0018","45.863","0.006","90","","93.501","0.003","90","","14950","3","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C86 H96 Ag22 F48 O44 S12 -","- C86 H96 Ag22 F48 O44 S12 -","- C344 H384 Ag88 F192 O176 S48 -","4","0.5","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.1116","0.0764","","","0.1812","0.1999","","","","","","1.078","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105766","21.9927","0.0013","14.8488","0.0013","45.797","0.003","90","","93.937","0.002","90","","14920.4","1.9","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C89 H102 Ag22 F48 O44 S12 -","- C89 H102 Ag22 F48 O44 S12 -","- C356 H408 Ag88 F192 O176 S48 -","4","0.5","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0703","0.0638","","","0.1589","0.1641","","","","","","1.143","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105767","17.8567","0.0017","21.007","0.002","16.044","0.003","90","","117.802","0.001","90","","5323.6","1.2","173","2","173","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C32 H42 Ag7 F15 O15 S5 -","- C32 H42 Ag7 F15 O15 S5 -","- C128 H168 Ag28 F60 O60 S20 -","4","1","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0883","0.0658","","","0.1547","0.1653","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105768","13.435","0.0015","13.8806","0.0015","16.3609","0.0018","110.194","0.002","106.492","0.002","104.003","0.002","2542.2","0.5","173","2","173","2","","","","","","","","6","P 1","P 1","1","","","","- C31 H38 Ag7 F15 O14 S4 -","- C31 H38 Ag7 F15 O14 S4 -","- C62 H76 Ag14 F30 O28 S8 -","2","2","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0902","0.0865","","","0.2315","0.2351","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105769","23.394","0.002","13.9512","0.0012","10.792","0.0009","90","","102.214","0.001","90","","3442.5","0.5","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H12 Ag7 F15 O12 -","- C20 H12 Ag7 F15 O12 -","- C80 H48 Ag28 F60 O48 -","4","0.5","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0492","0.0467","","","0.1224","0.1249","","","","","","1.068","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105770","8.9453","0.0009","24.902","0.003","14.4248","0.0016","90","","105.016","0.002","90","","3103.5","0.6","173","2","173","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C43 H25 Ag9 F27 N3 O18 -","- C43 H25 Ag9 F27 N3 O18 -","- C86 H50 Ag18 F54 N6 O36 -","2","1","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0382","0.0357","","","0.096","0.0982","","","","","","1.028","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105771","12.427","0.003","14.132","0.003","16.384","0.006","96.481","0.005","108.935","0.005","115.229","0.004","2353.5","1.2","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H24 Ag7 F15 N4 O10 -","- C40 H24 Ag7 F15 N4 O10 -","- C80 H48 Ag14 F30 N8 O20 -","2","1","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.1064","0.0825","","","0.1984","0.214","","","","","","1.04","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105772","16.861","0.006","24.431","0.009","26.723","0.01","90","","90","","90","","11008","7","173","2","173","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C26 H9 Ag11 Br2 F27 N O21 -","- C26 H9 Ag11 Br2 F27 N O21 -","- C208 H72 Ag88 Br16 F216 N8 O168 -","8","1","BI5014","Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.","Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles","Acta Crystallographica Section B","2014","70","1","37","46","10.1107/S2052520614000171","","","0.71073","MoKα","","0.0764","0.0546","","","0.1369","0.1537","","","","","","1.084","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105773","8.0917","0.0013","8.868","0.0012","10.115","0.002","86.994","0.017","73.002","0.016","68.172","0.015","643.1","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H17 Eu O11 -","- C7 H17 Eu O11 -","- C14 H34 Eu2 O22 -","2","1","BI5013","Cañadillas-Delgado, Laura; Fabelo, Óscar; Pasán, Jorge; Déniz, Mariadel; Martínez-Benito, Carla; Díaz-Gallifa, Pau; Martín, Tomás; Ruiz-Pérez, Catalina","Three new europium(III) methanetriacetate metal-organic frameworks: the influence of synthesis on the product topology","Acta Crystallographica Section B","2014","70","1","19","27","10.1107/S2052520613034550","","","0.71073","MoKα","","0.0265","0.0235","","","0.0578","0.0593","","","","","","1.1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105774","17.4543","0.0019","7.8087","0.0006","14.9761","0.0018","90","","90","","90","","2041.2","0.4","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C7 H11 Eu O8 -","- C7 H11 Eu O8 -","- C56 H88 Eu8 O64 -","8","2","BI5013","Cañadillas-Delgado, Laura; Fabelo, Óscar; Pasán, Jorge; Déniz, Mariadel; Martínez-Benito, Carla; Díaz-Gallifa, Pau; Martín, Tomás; Ruiz-Pérez, Catalina","Three new europium(III) methanetriacetate metal-organic frameworks: the influence of synthesis on the product topology","Acta Crystallographica Section B","2014","70","1","19","27","10.1107/S2052520613034550","","","0.7107","MoKα","","0.0664","0.0634","","","0.1621","0.1666","","","","","","1.139","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105775","14.1085","0.0003","7.7825","0.0002","18.0083","0.0004","90","","90","","90","","1977.3","0.08","293","2","293","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C7 H11 Eu O8 -","- C7 H11 Eu O8 -","- C56 H88 Eu8 O64 -","8","1","BI5013","Cañadillas-Delgado, Laura; Fabelo, Óscar; Pasán, Jorge; Déniz, Mariadel; Martínez-Benito, Carla; Díaz-Gallifa, Pau; Martín, Tomás; Ruiz-Pérez, Catalina","Three new europium(III) methanetriacetate metal-organic frameworks: the influence of synthesis on the product topology","Acta Crystallographica Section B","2014","70","1","19","27","10.1107/S2052520613034550","","","0.71073","MoKα","","0.0323","0.0291","","","0.072","0.074","","","","","","1.134","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105776","14.607","0.0004","12.0315","0.0003","20.9654","0.0007","90","","90","","90","","3684.55","0.18","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H8 I2 N2 S6 -","- C12 H8 I2 N2 S6 -","- C96 H64 I16 N16 S48 -","8","1","BI5028","Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc","C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks","Acta Crystallographica Section B","2014","70","1","141","148","10.1107/S2052520613032629","","","0.71073","MoKα","","0.0386","0.0301","","","0.0595","0.0625","","","","","","1.072","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105777","17.3371","0.0005","12.6274","0.0004","6.3276","0.0002","90","","90","","90","","1385.25","0.07","150","2","150","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C8 H4 I2 S6 -","- C8 H4 I2 S6 -","- C32 H16 I8 S24 -","4","0.5","BI5028","Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc","C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks","Acta Crystallographica Section B","2014","70","1","141","148","10.1107/S2052520613032629","","","0.71073","MoKα","","0.0231","0.0219","","","0.0426","0.043","","","","","","1.118","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105778","4.8311","0.0002","12.0457","0.0004","16.6577","0.0006","91.128","0.002","92.95","0.002","94.213","0.002","965.21","0.06","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H8 F4 I4 N4 S12 -","- C28 H8 F4 I4 N4 S12 -","- C28 H8 F4 I4 N4 S12 -","1","0.5","BI5028","Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc","C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks","Acta Crystallographica Section B","2014","70","1","141","148","10.1107/S2052520613032629","","","0.71073","MoKα","","0.0615","0.0354","","","0.073","0.0818","","","","","","1.085","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105779","11.003","0.0004","12.7689","0.0004","14.9201","0.0005","104.906","0.002","106.449","0.002","95.863","0.002","1907.83","0.12","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H8 F4 I4 N4 S12 -","- C28 H8 F4 I4 N4 S12 -","- C56 H16 F8 I8 N8 S24 -","2","1","BI5028","Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc","C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks","Acta Crystallographica Section B","2014","70","1","141","148","10.1107/S2052520613032629","","","0.71073","MoKα","","0.0969","0.0571","","","0.1406","0.1617","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105780","8.4853","0.0002","13.424","0.0003","14.8856","0.0004","111.725","0.0016","92.8464","0.0015","93.5278","0.0009","1567.35","0.07","293","","293","","","","","","","","","4","P -1","-P 1","2","caffeine:anthranilic acid co-crystal","","","- C15 H17 N5 O4 -","- C15 H17 N5 O4 -","- C60 H68 N20 O16 -","4","2","BI5010","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.03379","Synchrotron","","","","","","","","","0.003","1.894","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105781","14.53798","0.00014","11.0793","0.00008","10.02456","0.00007","90","","90","","90","","1614.66","0.02","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","caffeine:anthranilic acid co-crystal","","","- C15 H17 N5 O4 -","- C15 H17 N5 O4 -","- C60 H68 N20 O16 -","4","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.03379","Synchrotron","","","","","","","","","0.002","1.296","","","","","","","has coordinates,has Fobs","209314","2020-10-21","18:00:00",""
"2105782","12.439","0.0002","13.1409","0.0002","13.2251","0.0003","69.439","0.001","80.418","0.001","63.557","0.001","1812.17","0.06","180","2","180","2","","","","","","","","5","P -1","-P 1","2","caffeine:anthranilic acid hemichlorobenzene","","","- C36 H39 Cl N10 O8 -","- C36 H39 Cl N10 O8 -","- C72 H78 Cl2 N20 O16 -","2","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.105","0.0435","","","0.1033","0.111","","","","","","0.892","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105783","12.569","0.003","13.409","0.003","13.269","0.003","68.991","0.004","80.215","0.005","64.007","0.004","1876.3","0.8","293","","293","","","","","","","","","5","P -1","-P 1","2","caffeine:anthranilic acid hemibromobenzene","","","- C36 H39 Br N10 O8 -","- C36 H39 Br N10 O8 -","- C72 H78 Br2 N20 O16 -","2","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.5418","CuKα","","","","","","","","","0.016","1.47","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105784","12.475","0.009","13.488","0.009","13.316","0.009","68.318","0.011","79.948","0.016","64.124","0.011","1873","2","293","","293","","","","","","","","","4","P -1","-P 1","2","caffeine:anthranilic acid hemitoluene","","","- C37 H42 N10 O8 -","- C37 H42 N10 O8 -","- C74 H84 N20 O16 -","2","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.5418","CuKα","","","","","","","","","0.007","1.104","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105785","6.7113","0.0003","13.5803","0.0006","23.579","0.002","87.1","0.002","88.572","0.002","86.065","0.002","2140.7","0.2","180","2","180","2","","","","","","","","4","P -1","-P 1","2","caffeine:anthranilic acid mono toluene","","","- C22 H25 N5 O4 -","- C22 H25 N5 O4 -","- C88 H100 N20 O16 -","4","2","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.1682","0.1329","","","0.3294","0.3598","","","","","","1.357","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105786","13.8492","0.0003","6.789","0.0002","23.396","0.0007","90","","92.26","0.001","90","","2198.03","0.1","180","2","180","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","caffeine:anthranilic acid mono o-xylene","","","- C23 H27 N5 O4 -","- C23 H27 N5 O4 -","- C92 H108 N20 O16 -","4","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.1708","0.1274","","","0.4121","0.4355","","","","","","1.547","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105787","6.8474","0.0008","13.431","0.002","14.44","0.003","77.009","0.003","86.596","0.004","88.687","0.008","1291.7","0.4","180","2","180","2","","","","","","","","4","P -1","-P 1","2","caffeine:anthranilic acid sesqui p-xylene","","","- C27 H32 N5 O4 -","- C27 H32 N5 O4 -","- C54 H64 N10 O8 -","2","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.1407","0.0857","","","0.1983","0.2259","","","","","","0.974","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105788","10.2641","0.0002","26.9469","0.0007","11.9845","0.0003","90","","103.547","0.002","90","","3222.52","0.13","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","caffeine:anthranilic acid monohydrate","","","- C15 H19 N5 O5 -","- C15 H19 N5 O5 -","- C120 H152 N40 O40 -","8","2","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","","","0.71073","MoKα","","0.1233","0.0564","","","0.1394","0.1632","","","","","","0.959","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105789","6.5769","0.001","21.905","0.003","11.0496","0.0016","90","","112.912","0.006","90","","1466.3","0.4","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","theobromine:anthranilic acid co-crystal","","","- C14 H15 N5 O4 -","- C14 H15 N5 O4 -","- C56 H60 N20 O16 -","4","1","","Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William","Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid","Acta Crystallographica Section B","2014","70","1","72","80","10.1107/S2052520613033167","powder diffraction","","1.5418","CuKα","","","","","","","","","0.023","3.722","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105792","7.0685","0.0004","19.792","0.0005","23.4724","0.0006","90","","95.372","0.004","90","","3269.4","0.2","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","K9 S8 O33 H9","","","- H9 K9 O33 S8 -","- H9.0001 K9 O33 S8 -","- H36.0004 K36 O132 S32 -","4","1","BP5061","Makarova, Irina; Grebenev, Vadim; Dmitricheva, Elena; Dolbinina, Valentina; Chernyshov, Dmitry","<i>M~m~</i>H~<i>n~</i>(<i>X</i>O~4~)~(<i>m~+{ıt n</i>)/2} crystals: structure, phase transitions, hydrogen bonds, conductivity. I. K~9~H~7~(SO~4~)~8~·H~2~O crystals ‒ a new representative of the family of solid acid conductors","Acta Crystallographica Section B","2014","70","2","218","226","10.1107/S2052520613029892","","","0.696","synchrotron","","0.032","0.032","","","0.0463","0.0463","","","","","","2.99","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105793","7.1474","0.0003","19.7761","0.0004","23.2542","0.0005","90","","90","","90","","3286.93","0.17","405","","405","","","","","","","","","4","P c a n","-P 2n 2c","60","K9 S8 O32 H7","","","- H7 K9 O32 S8 -","- H7 K9.5688 O32 S8 -","- H28 K38.2752 O128 S32 -","4","0.5","BP5061","Makarova, Irina; Grebenev, Vadim; Dmitricheva, Elena; Dolbinina, Valentina; Chernyshov, Dmitry","<i>M~m~</i>H~<i>n~</i>(<i>X</i>O~4~)~(<i>m~+{ıt n</i>)/2} crystals: structure, phase transitions, hydrogen bonds, conductivity. I. K~9~H~7~(SO~4~)~8~·H~2~O crystals ‒ a new representative of the family of solid acid conductors","Acta Crystallographica Section B","2014","70","2","218","226","10.1107/S2052520613029892","","","0.696","synchrotron","","0.0385","0.0385","","","0.048","0.048","","","","","","4.69","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105794","3.8114","0.0003","3.8712","0.0003","11.6824","0.0007","90","","90","","90","","172.37","0.02","293","2","293","2","","","","","","","","5","P m m m","-P 2 2","47","","","","- Ba2 Ca0.07 Cu3 O6.85 Y0.93 -","- Ba2 Ca0.07 Cu3 O6.85 Y0.935 -","- Ba2 Ca0.07 Cu3 O6.85 Y0.935 -","1","0.125","BP5058","Bertolotti, Federica; Calore, Leandro; Gervasio, Giuliana; Agostino, Angelo; Truccato, Marco; Operti, Lorenza","X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>} whiskers","Acta Crystallographica Section B","2014","70","2","236","242","10.1107/S2052520613029351","","","0.71073","MoKα","","0.0333","0.0318","","","0.081","0.0825","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105795","3.838","0.0002","3.8735","0.0002","11.6947","0.0005","90","","90","","90","","173.859","0.015","293","2","293","2","","","","","","","","6","P m m m","-P 2 2","47","","","","- Al0.06 Ba2 Ca0.06 Cu2.94 O6.81 Y0.94 -","- Al0.06 Ba2 Ca0.06 Cu2.943 O6.81 Y0.935 -","- Al0.06 Ba2 Ca0.06 Cu2.943 O6.81 Y0.935 -","1","0.125","","Bertolotti, Federica; Calore, Leandro; Gervasio, Giuliana; Agostino, Angelo; Truccato, Marco; Operti, Lorenza","X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>} whiskers","Acta Crystallographica Section B","2014","70","2","236","242","10.1107/S2052520613029351","","","0.71073","MoKα","","0.0189","0.0182","","","0.0501","0.0505","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105796","3.8595","0.0002","3.8595","0.0002","11.6456","0.0008","90","","90","","90","","173.47","0.017","293","2","293","2","","","","","","","","6","P 4/m m m","-P 4 2","123","","","","- Al0.3 Ba1.92 Ca0.2 Cu2.7 O6.76 Y0.88 -","- Al0.31 Ba1.928 Ca0.2 Cu2.695 O6.76 Y0.884 -","- Al0.31 Ba1.928 Ca0.2 Cu2.695 O6.76 Y0.884 -","1","0.0625","","Bertolotti, Federica; Calore, Leandro; Gervasio, Giuliana; Agostino, Angelo; Truccato, Marco; Operti, Lorenza","X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>} whiskers","Acta Crystallographica Section B","2014","70","2","236","242","10.1107/S2052520613029351","","","0.71073","MoKα","","0.0164","0.0158","","","0.0384","0.0387","","","","","","1.381","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105797","3.7601","0.0001","11.2911","0.0003","14.6877","0.0004","90","","90","","90","","623.58","0.03","90","2","90","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","pyrazine-2-carboxyamide","","","- C6 H7 N3 O -","- C6 H7 N3 O -","- C24 H28 N12 O4 -","4","1","GW5026","Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R.; Kumaradhas, Poomani","Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study","Acta Crystallographica Section B","2014","70","2","331","341","10.1107/S2052520613033209","","","0.71073","MoKα","","0.0214","0.0145","","","0.016","0.0172","","","","","","1.02","","","","has coordinates,has Fobs","192335","2020-10-21","18:00:00",""
"2105798","4.2651","0.0004","4.2651","0.0004","21.929","0.003","90","","90","","120","","345.47","0.07","299.9","0.2","299.9","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium Lanthanum sulfide","","- K La S2 -","- K La S2 -","- K3 La3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0279","0.0278","","","0.0734","0.0734","","","","","","2.03","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105799","4.1925","0.0003","4.1925","0.0003","21.892","0.0014","90","","90","","120","","333.24","0.04","301.5","0.3","301.5","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium praseodym sulfide","","- K Pr S2 -","- K Pr S2 -","- K3 Pr3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0206","0.0164","","","0.0526","0.0555","","","","","","1.78","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105800","4.0981","0.0003","4.0981","0.0003","21.8212","0.0015","90","","90","","120","","317.38","0.04","302.1","0.19","302.1","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium europium sulfide","","- Eu K S2 -","- Eu K S2 -","- Eu3 K3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0102","0.0102","","","0.0247","0.0247","","","","","","0.9","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105801","4.0715","0.0007","4.0715","0.0007","21.901","0.004","90","","90","","120","","314.42","0.1","302.58","","302.58","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium gadolinium sulfide","","- Gd K S2 -","- Gd K S2 -","- Gd3 K3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0353","0.0346","","","0.0924","0.0926","","","","","","2.88","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105802","3.949","0.0004","3.949","0.0004","21.871","0.003","90","","90","","120","","295.37","0.06","301","","301","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potassium lutetium sulphide","","- K Lu S2 -","- K Lu S2 -","- K3 Lu3 S6 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0236","0.0236","","","0.0555","0.0555","","","","","","1.85","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105803","4.0216","0.0005","4.0216","0.0005","21.884","0.004","90","","90","","120","","306.52","0.08","293","","293","","","","","","","","","3","R -3 m :H","-R 3 2""","166","Potassium yttrium sulfide","","","- K S2 Y -","- K S2 Y -","- K3 S6 Y3 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0205","0.0197","","","0.0494","0.0499","","","","","","1.45","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105804","4.0444","0.0003","4.0444","0.0003","22.8267","0.0016","90","","90","","120","","323.36","0.04","301.5","","301.5","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Rubidium yttrium sulfide","","- Rb S2 Y -","- Rb S2 Y -","- Rb3 S6 Y3 -","3","0.0833333","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.0386","0.0346","","","0.086","0.0977","","","","","","2.98","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105805","5.8766","0.0007","5.8766","0.0007","5.8766","0.0007","90","","90","","90","","202.95","0.04","301","2","301","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Sodium lanthanum sulfide","","- La Na S2 -","- La Na S2 -","- La2 Na2 S4 -","2","0.0104167","BP5060","Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel","Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series","Acta Crystallographica Section B","2014","70","2","360","371","10.1107/S2052520613034574","","","0.7107","MoKα","","0.012","0.012","","","0.0284","0.0284","","","","","","1.48","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105806","12.8297","0.0002","12.8297","0.0002","57.286","0.001","90","","90","","120","","8166.1","0.2","300","2","300","2","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Fe13 Zn126 -","- Fe13 Zn126 -","- Fe52 Zn504 -","4","0.166667","DK5020","Okamoto, Norihiko L.; Tanaka, Katsushi; Yasuhara, Akira; Inui, Haruyuki","Structure refinement of the δ~1<i>p~</i> phase in the Fe‒Zn system by single-crystal X-ray diffraction combined with scanning transmission electron microscopy","Acta Crystallographica Section B","2014","70","2","275","282","10.1107/S2052520613034410","","","0.3545","Synchrotron","","0.0387","0.0314","","","0.1197","0.1272","","","","","","1.025","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105807","11.587","0.0003","8.7174","0.0002","14.8813","0.0004","90","","115.147","0.0013","90","","1360.67","0.06","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Xylazine hydrochloride A form","2-(2,6-xylidino)-5,6-dihydro-4H-1,3-thiazine hydrochloride","","- C12 H17 Cl N2 S -","- C12 H17 Cl N2 S -","- C48 H68 Cl4 N8 S4 -","4","1","ZB5033","Zvirgzdins, Alvis; Mishnev, Anatolijs; Actins, Andris","Structure determination of three polymorphs of xylazine from laboratory powder diffraction data","Acta Crystallographica Section B","2014","70","2","342","346","10.1107/S2052520614001140","powder diffraction","","1.54184","CuKα","","","","","","","","","0.037","1.34","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105808","12.45","0.0005","11.6223","0.0005","9.3622","0.0004","90","","97.41","0.003","90","","1343.37","0.1","293","","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Xylazine hydrochloride Z form","2-(2,6-xylidino)-5,6-dihydro-4H-1,3-thiazine hydrochloride","","- C12 H17 Cl N2 S -","- C12 H17 Cl N2 S -","- C48 H68 Cl4 N8 S4 -","4","1","ZB5033","Zvirgzdins, Alvis; Mishnev, Anatolijs; Actins, Andris","Structure determination of three polymorphs of xylazine from laboratory powder diffraction data","Acta Crystallographica Section B","2014","70","2","342","346","10.1107/S2052520614001140","powder diffraction","","1.54184","CuKα","","","","","","","","","0.001","1.35","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105809","12.1155","0.0013","8.3857","0.0007","13.5322","0.0015","90","","94.921","0.006","90","","1369.8","0.2","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Xylazine hydrochloride X form","2-(2,6-xylidino)-5,6-dihydro-4H-1,3-thiazine hydrochloride","","- C12 H17 Cl N2 S -","- C12 H17 Cl N2 S -","- C48 H68 Cl4 N8 S4 -","4","1","ZB5033","Zvirgzdins, Alvis; Mishnev, Anatolijs; Actins, Andris","Structure determination of three polymorphs of xylazine from laboratory powder diffraction data","Acta Crystallographica Section B","2014","70","2","342","346","10.1107/S2052520614001140","powder diffraction","","1.54184","CuKα","","","","","","","","","0.011","1.32","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105810","2.7679","","4.7942","","4.3864","","90","","90","","90","","58.207","","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Li Zn3.175 -","- Li0.958 Zn3.042 -","- Li0.958 Zn3.042 -","1","0.0625","BP5054","Pavlyuk, Volodymyr; Chumak, Ihor; Akselrud, Lev; Lidin, Sven; Ehrenberg, Helmut","LiZn~4{-~<i>x</i>} (<i>x</i> = 0.825) as a (3+1)-dimensional modulated derivative of hexagonal close packing","Acta Crystallographica Section B","2014","70","2","212","217","10.1107/S2052520613030709","","x-ray","0.71069","MoKα","","0.0693","0.0623","","","0.0875","0.088","","","","3.96","3.96","3.7","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105811","16.70954","0.00081","12.37731","0.00046","13.21351","0.00047","90","","101.642","0.0029","90","","2676.59","0.19","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","loperamide hydrochloride anhydrate","4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-1-piperidinebutyramide hydrochloride","","- C29 H34 Cl2 N2 O2 -","- C29 H34 Cl2 N2 O2 -","- C116 H136 Cl8 N8 O8 -","4","1","OG5067","Habermehl, Stefan; Mörschel, Philipp; Eisenbrandt, Pierre; Hammer, Sonja M.; Schmidt, Martin U.","Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions","Acta Crystallographica Section B","2014","70","2","347","359","10.1107/S2052520613033994","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","0.03","2.254","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105812","20.14922","0.00038","23.95453","0.0005","8.85344","0.00021","90","","90","","90","","4273.25","0.16","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Clarithromycin","6-O-Methylerythromycin A","","- C38 H69 N O13 -","- C38 H69 N O13 -","- C152 H276 N4 O52 -","4","1","OG5067","Habermehl, Stefan; Mörschel, Philipp; Eisenbrandt, Pierre; Hammer, Sonja M.; Schmidt, Martin U.","Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions","Acta Crystallographica Section B","2014","70","2","347","359","10.1107/S2052520613033994","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","0.008","1.535","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105813","5.4353","0.0001","5.4353","0.0001","10.8464","0.0003","90","","90","","90","","320.43","0.012","293","","293","","","","","","","","","4","I -4 2 m","I -4 2","121","","","","- Cu2 S4 Sn Zn -","- Cu2 S4 Sn Zn -","- Cu4 S8 Sn2 Zn2 -","2","0.125","DK5022","Lafond, Alain; Choubrac, Léo; Guillot-Deudon, Catherine; Fertey, Pierre; Evain, Michel; Jobic, Stéphane","X-ray resonant single-crystal diffraction technique, a powerful tool to investigate the kesterite structure of the photovoltaic Cu~2~ZnSnS~4~ compound","Acta Crystallographica Section B","2014","70","2","390","394","10.1107/S2052520614003138","","","0.66842","","","0.0294","0.0294","","0.0741","0.0741","","","","1.6","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105814","12.1639","0.0004","20.1013","0.0007","2.7181","0.0002","90","","90","","90","","664.6","0.06","","","","","","","","","","","","2","F d d d :1","F 2 2 -1d","70","","Rubidium Manganese Oxide (1/0.733/1.467) (mn O2)-part","","- Mn O2 -","- Mn O2 -","- Mn8 O16 -","8","0.25","","Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin","Structures of incommensurate and commensurate composite crystals Rb~x~MnO~2~ (x = 1.3711, 1.3636)","Acta Crystallographica, Section B: Structural Science","2010","66","1","27","33","10.1107/S0108768109053312","","","","","","0.0412","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2105815","12.207","0.0008","20.1548","0.0014","2.7252","0.0002","90","","90","","90","","670.48","0.08","","","","","","","","","","","","2","F d d d :1","F 2 2 -1d","70","","Rubidium Manganese Oxide (1/0.729/1.458) - (mn O2)-part","","- Mn O2 -","- Mn O2 -","- Mn8 O16 -","8","0.25","","Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin","Structures of incommensurate and commensurate composite crystals Rb~x~MnO~2~ (x = 1.3711, 1.3636)","Acta Crystallographica, Section B: Structural Science","2010","66","1","27","33","10.1107/S0108768109053312","","","","","","0.0412","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2105816","8.3471","0.001","8.3471","0.001","16.809","0.006","90","","90","","90","","1171.2","0.5","","","293","2","","","","","","","","3","I 4/m m m","-I 4 2","139","","","","- Al28 Si20 U16 -","- Al7 Si5 U4 -","- Al28 Si20 U16 -","4","0.125","HW5030","Rafailov, Gennady; Dahan, Isaac; Meshi, Louisa","New ordered phase in the quasi-binary UAl~3~‒USi~3~ system","Acta Crystallographica Section B","2014","70","3","580","585","10.1107/S2052520614003801","","","1.5406","","","0.0332","0.0321","","","0.1459","0.1899","","","","","","2.034","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105817","3.6173","0.0003","6.7413","0.0005","22.4625","0.0016","90","","92.395","0.004","90","","547.28","0.07","100","2","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","pyrazine-2-carboxyamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","","Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R.; Kumaradhas, Poomani","Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study","Acta Crystallographica Section B","2014","70","3","568","579","10.1107/S205252061303388X","","","0.71073","MoKα","","0.0573","0.0381","","","0.016","0.0798","","","","","","1.9999","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105818","10.9169","0.0009","33.039","0.003","7.9038","0.0006","90","","90","","90","","2850.8","0.4","296","2","296","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","","BMS-927711-0.5H2SO4 H1.5-1 sesquihydrate CGRP","","- C28 H32 F2 N6 O6.5 S0.5 -","- C28 H32 F2 N6 O6.5 S0.5 -","- C112 H128 F8 N24 O26 S2 -","4","1","WF5109","Chan, E. J.; Gao, Q.; Dabros, M.","Understanding the structure details when drying hydrate crystals of pharmaceuticals ‒ interpretations from diffuse scattering and inter-modulation satellites of a partially dehydrated crystal","Acta Crystallographica Section B","2014","70","3","555","567","10.1107/S2052520614005125","","","1.54178","CuKα","","0.0417","0.0376","","","0.0975","0.1","","","","","","1.042","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105819","14.895","0.003","8.106","0.003","13.285","0.003","90","","90","","90","","1604","0.8","150","2","150","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.134","0.0831","","","0.1377","0.1487","","","","","","1.242","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105820","14.895","0.003","8.122","0.003","13.288","0.003","90","","90","","90","","1607.5","0.8","187","2","187","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2293","0.1664","","","0.2593","0.2807","","","","","","1.346","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105821","15.782","0.003","8.424","0.003","13.32","0.003","90","","90","","90","","1770.9","0.8","210","2","210","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2284","0.1581","","","0.2352","0.2608","","","","","","1.385","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105822","15.782","0.003","8.235","0.003","13.319","0.003","90","","90","","90","","1731","0.8","240","2","240","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.1872","0.1283","","","0.1888","0.2068","","","","","","1.283","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105823","15.78","0.003","8.25","0.003","13.35","0.003","90","","90","","90","","1738","0.8","260","2","260","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.1422","0.079","","","0.1361","0.1547","","","","","","1.163","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105824","14.895","0.003","8.125","0.003","13.286","0.003","90","","90","","90","","1607.9","0.8","200","2","200","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.246","0.1715","","","0.3088","0.3368","","","","","","1.359","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105825","15.782","0.003","8.235","0.003","13.325","0.003","90","","90","","90","","1731.8","0.8","250","2","250","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2171","0.1916","","","0.337","0.3464","","","","","","1.544","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105826","15.782","0.003","8.262","0.003","13.35","0.003","90","","90","","90","","1740.7","0.8","280","2","280","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2113","0.1685","","","0.2455","0.259","","","","","","1.514","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105827","15.782","0.003","8.229","0.003","13.304","0.003","90","","90","","90","","1727.8","0.8","250","2","250","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2183","0.155","","","0.1785","0.194","","","","","","1.448","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105828","15.78","0.003","8.2","0.003","13.24","0.003","90","","90","","90","","1713.2","0.8","220","2","220","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2312","0.167","","","0.2841","0.3067","","","","","","1.404","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105829","15.782","0.0015","8.225","0.0015","13.298","0.0015","90","","90","","90","","1726.2","0.4","260","2","260","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.1448","0.1002","","","0.1493","0.1614","","","","","","1.294","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105830","15.782","0.003","8.242","0.003","13.32","0.003","90","","90","","90","","1732.6","0.8","280","2","280","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.2244","0.1724","","","0.2741","0.2931","","","","","","1.418","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105831","15.782","0.0015","8.243","0.0015","13.31","0.0015","90","","90","","90","","1731.5","0.4","290","2","290","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C12 H8 Ag2 Fe N8 -","- C12 H8 Ag2 Fe N8 -","- C48 H32 Ag8 Fe4 N32 -","4","0.5","XK5013","Rodríguez-Velamazán, José Alberto; Cañadillas-Delgado, Laura; Castro, Miguel; McIntyre, Garry J.; Real, José Antonio","Temperature- and pressure-dependent structural study of {Fe(pmd)~2~[Ag(CN)~2~]~2~}~<i>n~</i> spin-crossover compound by neutron Laue diffraction","Acta Crystallographica Section B","2014","70","3","436","443","10.1107/S2052520614003023","","","","neutron","","0.167","0.114","","","0.1556","0.1683","","","","","","1.298","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105832","14.66658","0.00013","12.39497","0.00009","16.63509","0.00014","90","","90","","90","","3024.12","0.04","100","1","100","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.7107","MoKα","","0.0391","0.0287","","","0.0687","0.0739","","","","","","1.048","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105833","14.77158","0.00016","12.42598","0.00011","16.62769","0.00016","90","","90","","90","","3052.04","0.05","200.01","0.11","200.01","0.11","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.7107","MoKα","","0.0475","0.0318","","","0.0663","0.072","","","","","","1.061","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105834","14.92869","0.00016","12.49901","0.00011","16.58142","0.00015","90","","90","","90","","3093.99","0.05","293.01","0.12","293.01","0.12","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.7107","MoKα","","0.0481","0.0334","","","0.078","0.0846","","","","","","1.068","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105835","14.6452","0.0004","12.3672","0.0004","16.6648","0.0005","90","","90","","90","","3018.33","0.16","99.9","0.2","99.9","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.0969","0.0545","","","0.0977","0.1173","","","","","","1.066","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105836","14.7079","0.0005","12.3931","0.0004","16.6458","0.0005","90","","90","","90","","3034.14","0.17","160","2","160.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1198","0.0658","","","0.1331","0.1633","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105837","14.796","0.0005","12.4275","0.0004","16.6266","0.0005","90","","90","","90","","3057.25","0.17","220","2","220.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1255","0.0656","","","0.1206","0.1518","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105838","14.8837","0.0006","12.4554","0.0005","16.6018","0.0005","90","","90","","90","","3077.7","0.2","280","2","280.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1424","0.0738","","","0.1551","0.1932","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105839","14.9204","0.0006","12.4737","0.0005","16.5884","0.0006","90","","90","","90","","3087.3","0.2","300","2","300.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1369","0.0662","","","0.1313","0.1662","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105840","14.9773","0.0006","12.5017","0.0005","16.5629","0.0006","90","","90","","90","","3101.3","0.2","320","2","320.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1516","0.0733","","","0.1545","0.1997","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105841","15.0401","0.0007","12.5366","0.0005","16.532","0.0006","90","","90","","90","","3117.1","0.2","340","2","340.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","GW5029","Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt","Anisotropic thermal expansion in a metal‒organic framework","Acta Crystallographica Section B","2014","70","3","595","601","10.1107/S2052520614003497","","","0.71073","MoKα","","0.1549","0.0703","","","0.1501","0.1934","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105842","6.80762","0.00014","7.91478","0.00015","8.5849","0.00017","90","","90","","90","","462.561","0.016","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0388","0.0356","","","0.0921","0.0953","","","","","","1.071","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105843","6.651","0.003","7.9179","0.0004","8.6122","0.0005","90","","90","","90","","453.5","0.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0692","0.0379","","","0.0743","0.0783","","","","","","0.916","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105844","6.192","0.003","7.8972","0.0004","8.6249","0.0005","90","","90","","90","","421.8","0.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0521","0.0309","","","0.0566","0.0587","","","","","","0.922","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105845","6","0.002","7.8498","0.0003","8.5198","0.0003","90","","90","","90","","401.27","0.14","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.057","0.038","","","0.0674","0.0708","","","","","","0.955","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105846","5.956","0.004","7.8277","0.0008","8.4702","0.0007","90","","90","","90","","394.9","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0724","0.0384","","","0.0625","0.0676","","","","","","0.857","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105847","5.923","0.002","7.786","0.003","8.3734","0.0004","90","","90","","90","","386.2","0.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0485","0.0308","","","0.055","0.0576","","","","","","0.912","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105848","5.918","0.002","7.7502","0.0004","8.2755","0.0004","90","","90","","90","","379.56","0.13","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0527","0.0341","","","0.0586","0.0609","","","","","","0.912","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105849","5.9522","0.0017","7.6818","0.0003","8.1087","0.0004","90","","90","","90","","370.76","0.11","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0485","0.0322","","","0.0547","0.0573","","","","","","0.91","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105850","5.9823","0.0017","7.6367","0.0003","7.9823","0.0004","90","","90","","90","","364.67","0.11","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0465","0.0309","","","0.052","0.0542","","","","","","0.905","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105851","6.0049","0.0019","7.5908","0.0004","7.888","0.0004","90","","90","","90","","359.55","0.12","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0596","0.0371","","","0.0628","0.0661","","","","","","0.944","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105852","14.5652","0.0016","6.8755","0.0006","6.1405","0.0005","90","","90","","90","","614.93","0.1","295","2","295","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0501","0.0371","","","0.0888","0.0942","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105853","14.486","0.007","6.7327","0.0004","5.9227","0.0003","90","","90","","90","","577.6","0.3","293","2","293","2","800000","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0543","0.0336","","","0.0659","0.0706","","","","","","1.019","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105854","14.424","0.015","6.6545","0.0008","5.8227","0.0005","90","","90","","90","","558.9","0.6","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0483","0.0266","","","0.0577","0.0651","","","","","","1.023","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105855","14.373","0.011","6.5671","0.0006","5.7306","0.0004","90","","90","","90","","540.9","0.4","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0453","0.0274","","","0.0571","0.0633","","","","","","1.095","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105856","14.289","0.018","6.4819","0.0008","5.6407","0.0006","90","","90","","90","","522.4","0.7","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.042","0.0268","","","0.0605","0.065","","","","","","1.084","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105857","14.227","0.014","6.4177","0.0006","5.5806","0.0005","90","","90","","90","","509.5","0.5","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.","Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups","Acta Crystallographica Section B","2014","70","3","517","532","10.1107/S205252061401035X","","","0.71073","MoKα","","0.0755","0.0456","","","0.1062","0.124","","","","","","1.186","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105858","4.106","0.001","12.899","0.003","26.001","0.005","90","","90","","90","","1377.1","0.5","295","2","295","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","m-dibromobenzene","1,3-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","2","ZB5043","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.0894","0.0421","","","0.0508","0.0544","","","","","","1.044","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105859","4.1264","0.0004","12.9505","0.0013","26.257","0.002","90","","90","","90","","1403.1","0.2","260","2","260","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","m-dibromobenzene","1,3-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","2","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.1148","0.0514","","","0.094","0.1141","","","","","","0.992","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105860","4.0412","0.0012","12.806","0.005","25.996","0.011","90","","90","","90","","1345.3","0.9","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","m-dibromobenzene","1,3-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","2","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.0518","0.0331","","","0.0612","0.065","","","","","","0.85","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105861","7.837","0.002","15.258","0.003","11.706","0.002","90","","90","","90","","1399.8","0.5","295","2","295","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","o-dibromobenzene","1,2-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","1","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.099","0.0503","","","0.1329","0.1517","","","","","","1.108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105862","7.6473","0.001","15.155","0.0015","11.5909","0.0012","90","","90","","90","","1343.3","0.3","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","o-dibromobenzene","1,2-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","1","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.0814","0.0541","","","0.127","0.1503","","","","","","1.399","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105863","7.8346","0.0019","15.27","0.004","11.684","0.003","90","","90","","90","","1397.8","0.6","250","2","250","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","o-dibromobenzene","1,2-dibromobenzene","","- C6 H4 Br2 -","- C6 H4 Br2 -","- C48 H32 Br16 -","8","1","","Dziubek, Kamil F.; Katrusiak, Andrzej","Structure‒melting relations in isomeric dibromobenzenes","Acta Crystallographica Section B","2014","70","3","492","497","10.1107/S2052520614011445","","","0.71073","MoKα","","0.1311","0.0548","","","0.1165","0.146","","","","","","0.992","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105864","15.5","0.003","9.794","0.002","21.689","0.005","90","","90.138","0.003","90","","3292.5","1.2","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","β-cyclodextrin DMF 12.5 hydrate","cycloheptaamylose dimethylformamide 12.5-hydrate","","- C45 H102 N O48.5 -","- C45 H94 N O48.5 -","- C90 H188 N2 O97 -","2","1","PS5033","Granero-García, Rubén; Fabbiani, Francesca P. A.","β-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into β-cyclodextrin crystal packing","Acta Crystallographica Section B","2014","70","3","586","594","10.1107/S2052520614002285","","","0.71073","MoKα","","0.0737","0.0562","","","0.123","0.1297","","","","","","1.12","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105865","5.6634","0.0008","5.6634","0.0008","13.645","0.003","90","","90","","90","","437.65","0.13","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","ZB5041","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.0467","0.0438","","","0.0979","0.0997","","","","","","1.114","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105866","5.6608","0.0008","5.6608","0.0008","13.625","0.003","90","","90","","90","","436.61","0.13","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.053","0.0425","","","0.097","0.1016","","","","","","1.151","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105867","5.589","0.0008","5.589","0.0008","13.55","0.003","90","","90","","90","","423.26","0.13","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.0385","0.0283","","","0.059","0.0613","","","","","","1.127","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105868","5.5678","0.0014","5.5678","0.0014","13.514","0.004","90","","90","","90","","418.94","0.19","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.0511","0.0429","","","0.1004","0.1038","","","","","","1.108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105869","5.498","0.0008","5.498","0.0008","13.334","0.003","90","","90","","90","","403.06","0.12","295","2","295","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","Pyridine-N-oxide","Pyridine-N-oxide","","- C5 H5 N O -","- C5 H5 N O -","- C20 H20 N4 O4 -","4","0.5","","Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus","Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution","Acta Crystallographica Section B","2014","70","3","487","491","10.1107/S2052520614011226","","","0.71073","MoKα","","0.0641","0.061","","","0.1721","0.1755","","","","","","1.188","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105870","12.7538","0.0005","22.3294","0.0009","15.0157","0.0006","90","","103.175","0.002","90","","4163.7","0.3","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C84 H88 Mg3 N4 O16 P6 -","- C84 H88 Mg3 N4 O16 P6 -","- C168 H176 Mg6 N8 O32 P12 -","2","0.5","RY5058","Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.","Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization","Acta Crystallographica Section B","2014","70","3","602","607","10.1107/S2052520614004247","","","0.71073","MoKα","","0.0485","0.0358","","","0.0871","0.0945","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105871","9.7975","0.0002","5.79149","0.00016","25.7052","0.0007","90","","97.272","0.003","90","","1446.84","0.06","120","2","120","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H34 Ca N2 O6 P2 -","- C30 H34 Ca N2 O6 P2 -","- C60 H68 Ca2 N4 O12 P4 -","2","0.5","","Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.","Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization","Acta Crystallographica Section B","2014","70","3","602","607","10.1107/S2052520614004247","","","0.7107","MoKα","","0.0583","0.0391","","","0.084","0.095","","","","","","1.063","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105872","9.7098","0.0017","5.8964","0.001","26.165","0.005","90","","97.635","0.002","90","","1484.7","0.5","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H34 N2 O6 P2 Sr -","- C30 H34 N2 O6 P2 Sr -","- C60 H68 N4 O12 P4 Sr2 -","2","0.5","","Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.","Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization","Acta Crystallographica Section B","2014","70","3","602","607","10.1107/S2052520614004247","","","0.7749","synchrotron","","0.0415","0.0303","","","0.0725","0.0785","","","","","","1.019","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105873","9.6068","0.0007","6.0118","0.0004","26.6405","0.0019","90","","98.033","0.001","90","","1523.5","0.19","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H34 Ba N2 O6 P2 -","- C30 H34 Ba N2 O6 P2 -","- C60 H68 Ba2 N4 O12 P4 -","2","0.5","","Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.","Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization","Acta Crystallographica Section B","2014","70","3","602","607","10.1107/S2052520614004247","","","0.71073","MoKα","","0.0235","0.0176","","","0.039","0.0414","","","","","","1.023","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105874","7.5626","0.0011","12.1894","0.0015","12.239","0.004","90","","90","","90","","1128.2","0.4","298","2","298","2","0","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0429","0.0384","","","0.0784","0.0817","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105875","7.3362","0.0008","11.9411","0.0011","11.864","0.003","90","","90","","90","","1039.3","0.3","298","2","298","2","1260000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0428","0.0389","","","0.0934","0.0993","","","","","","1.13","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105876","7.2357","0.0009","11.8141","0.0012","11.692","0.003","90","","90","","90","","999.5","0.3","298","2","298","2","2350000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0404","0.036","","","0.0789","0.0842","","","","","","1.14","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105877","7.152","0.002","11.695","0.002","11.553","0.004","90","","90","","90","","966.3","0.5","298","2","298","2","3600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0449","0.035","","","0.0645","0.0706","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105878","7.0777","0.0012","11.601","0.008","11.4241","0.001","90","","90","","90","","938","0.7","298","2","298","2","4250000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.03","0.0294","","","0.0679","0.0681","","","","","","1.25","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105879","7.0624","0.0012","11.5835","0.0009","11.2892","0.0012","90","","90","","90","","923.5","0.2","298","2","298","2","4600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0416","0.0408","","","0.1021","0.1026","","","","","","1.14","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105880","7.0324","0.0008","11.5032","0.0011","11.223","0.003","90","","90","","90","","907.9","0.3","298","2","298","2","5350000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.071","0.0689","","","0.1664","0.1685","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105881","6.9416","0.0009","11.3535","0.0013","11.116","0.003","90","","90","","90","","876.1","0.3","298","2","298","2","7310000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0506","0.0479","","","0.1113","0.1143","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105882","6.9234","0.0009","11.3268","0.0011","11.089","0.002","90","","90","","90","","869.6","0.2","298","2","298","2","7680000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pd S3 -","- C6 H12 Cl2 Pd S3 -","- C24 H48 Cl8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8406","synchrotron","","0.0432","0.0404","","","0.0968","0.0993","","","","","","1.12","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105883","7.5641","0.0014","12.24","0.002","12.266","0.002","90","","90","","90","","1135.6","0.3","296","2","296","2","0","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.71073","MoKα","","0.038","0.0363","","","0.0622","0.0628","","","","","","1.22","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105884","7.548","0.0013","12.196","0.003","12.234","0.004","90","","90","","90","","1126.2","0.5","296","2","296","2","300000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0354","0.0295","","","0.0833","0.0955","","","","","","0.695","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105885","7.2928","0.0004","11.7947","0.0005","11.945","0.004","90","","90","","90","","1027.5","0.4","296","2","296","2","1630000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6911","synchrotron","","0.0426","0.0385","","","0.0933","0.0996","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105886","7.3491","0.0019","11.895","0.002","11.95","0.02","90","","90","","90","","1044.6","1.8","296","2","296","2","1640000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0393","0.0375","","","0.0932","0.0978","","","","","","0.67","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105887","7.241","0.003","11.781","0.004","11.964","0.019","90","","90","","90","","1020.6","1.7","296","2","296","2","2180000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.055","0.0481","","","0.116","0.129","","","","","","0.75","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105888","7.1844","0.0005","11.6182","0.0009","11.803","0.003","90","","90","","90","","985.2","0.3","296","2","296","2","2880000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8004","synchrotron","","0.0544","0.0527","","","0.141","0.148","","","","","","1.21","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105889","7.1597","0.0004","11.5646","0.0006","11.733","0.003","90","","90","","90","","971.5","0.3","296","2","296","2","3270000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6911","synchrotron","","0.0361","0.0337","","","0.0706","0.0718","","","","","","1.09","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105890","7.1263","0.0005","11.5122","0.001","11.709","0.004","90","","90","","90","","960.6","0.3","296","2","296","2","3780000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8004","synchrotron","","0.0511","0.0455","","","0.115","0.137","","","","","","1.16","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105891","7.0875","0.0003","11.4434","0.0003","11.663","0.002","90","","90","","90","","945.93","0.17","296","2","296","2","4190000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.8004","synchrotron","","0.0331","0.0303","","","0.0677","0.0695","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105892","7.08","0.002","11.365","0.004","11.748","0.016","90","","90","","90","","945.3","1.4","296","2","296","2","4710000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0812","0.0777","","","0.178","0.186","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105893","7.031","0.0003","11.3493","0.0003","11.577","0.004","90","","90","","90","","923.8","0.3","296","2","296","2","5400000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Cl2 Pt S3 -","- C6 H12 Cl2 Pt S3 -","- C24 H48 Cl8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6911","synchrotron","","0.0389","0.0356","","","0.0943","0.101","","","","","","1.15","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105894","7.5656","0.0017","12.267","0.002","12.56","0.03","90","","90","","90","","1166","3","296","2","296","2","0","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0306","0.0264","","","0.05","0.0538","","","","","","1.02","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105895","7.5457","0.0017","12.233","0.002","12.56","0.04","90","","90","","90","","1159","4","296","2","296","2","460000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0297","0.0254","","","0.0469","0.0504","","","","","","0.99","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105896","7.2611","0.0016","11.71","0.002","12.2","0.04","90","","90","","90","","1037","3","296","2","296","2","2500000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.024","0.0215","","","0.0402","0.0416","","","","","","0.93","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105897","7.3007","0.001","11.731","0.0011","12.18","0.03","90","","90","","90","","1043","3","296","2","296","2","3040000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0488","0.0452","","","0.106","0.111","","","","","","1.1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105898","7.1615","0.0018","11.534","0.002","12.06","0.05","90","","90","","90","","996","4","296","2","296","2","4010000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0471","0.0447","","","0.106","0.109","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105899","7.1007","0.0018","11.424","0.002","11.94","0.05","90","","90","","90","","969","4","296","2","296","2","5000000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0542","0.0512","","","0.124","0.128","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105900","7.0751","0.0019","11.356","0.002","11.8","0.05","90","","90","","90","","948","4","296","2","296","2","6470000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0556","0.0507","","","0.122","0.13","","","","","","1.09","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105901","6.9209","0.0019","11.113","0.002","12.12","0.07","90","","90","","90","","932","5","296","2","296","2","7130000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0826","0.0809","","","0.205","0.207","","","","","","1.2","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105902","6.9201","0.0018","11.115","0.002","11.85","0.06","90","","90","","90","","911","5","296","2","296","2","8190000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0588","0.0559","","","0.133","0.138","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105903","6.85","0.002","10.995","0.002","11.86","0.07","90","","90","","90","","893","5","296","2","296","2","9650000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0491","0.0458","","","0.114","0.117","","","","","","1.1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105904","6.8849","0.0018","11.05","0.002","11.62","0.05","90","","90","","90","","884","4","296","2","296","2","10260000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0332","0.0322","","","0.0728","0.0737","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105905","6.858","0.002","11.011","0.003","11.61","0.07","90","","90","","90","","877","5","296","2","296","2","11690000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pd S3 -","- C6 H12 Br2 Pd S3 -","- C24 H48 Br8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0769","0.071","","","0.177","0.185","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105906","7.494","0.0012","12.143","0.002","12.93","0.04","90","","90","","90","","1177","4","296","2","296","2","0","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.025","0.0207","","","0.0318","0.0333","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105907","7.4515","0.0012","12.068","0.002","12.92","0.04","90","","90","","90","","1162","4","296","2","296","2","270000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0281","0.0235","","","0.0378","0.0392","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105908","7.1895","0.0013","11.589","0.002","12.6","0.05","90","","90","","90","","1050","4","296","2","296","2","1700000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0259","0.0243","","","0.0473","0.0486","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105909","7.128","0.0014","11.468","0.003","12.43","0.04","90","","90","","90","","1016","3","296","2","296","2","3270000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0403","0.0272","","","0.045","0.0474","","","","","","0.74","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105910","7.0791","0.0013","11.395","0.002","12.2","0.04","90","","90","","90","","984","3","296","2","296","2","4250000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0225","0.0214","","","0.0408","0.0413","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105911","7.0551","0.0015","11.344","0.003","12.2","0.05","90","","90","","90","","976","4","296","2","296","2","4820000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0318","0.0265","","","0.0444","0.046","","","","","","0.75","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105912","6.9789","0.0013","11.211","0.003","12.04","0.04","90","","90","","90","","942","3","296","2","296","2","6250000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0261","0.0249","","","0.0446","0.0449","","","","","","1.15","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105913","6.92","0.0014","11.109","0.003","11.92","0.04","90","","90","","90","","916","3","296","2","296","2","7490000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0334","0.0315","","","0.0617","0.0635","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105914","6.8955","0.0014","11.072","0.003","11.9","0.04","90","","90","","90","","909","3","296","2","296","2","8260000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0329","0.0306","","","0.0564","0.0575","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105915","6.873","0.0014","11.029","0.003","11.85","0.04","90","","90","","90","","898","3","296","2","296","2","8880000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0316","0.0302","","","0.0553","0.0558","","","","","","1.09","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105916","6.8725","0.0013","11.002","0.002","11.86","0.04","90","","90","","90","","897","3","296","2","296","2","9710000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 Br2 Pt S3 -","- C6 H12 Br2 Pt S3 -","- C24 H48 Br8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0288","0.0276","","","0.0615","0.0629","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105917","7.6317","0.0004","12.6036","0.0007","13.0266","0.0007","90","","90","","90","","1252.99","0.12","296","2","296","2","101.3","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.71073","MoKα","","0.072","0.0509","","","0.0883","0.0979","","","","","","1.02","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105918","7.429","0.002","12.201","0.008","12.888","0.008","90","","90","","90","","1168.2","1.1","296","2","296","2","790000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.133","0.072","","","0.103","0.132","","","","","","1.01","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105919","7.345","0.002","12.087","0.011","12.758","0.008","90","","90","","90","","1132.6","1.3","296","2","296","2","1900000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.11","0.0679","","","0.12","0.148","","","","","","1.13","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105920","7.2598","0.0014","11.824","0.006","12.514","0.006","90","","90","","90","","1074.2","0.8","296","2","296","2","3000000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.113","0.059","","","0.0812","0.0921","","","","","","0.86","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105921","7.194","0.0017","11.747","0.005","12.504","0.006","90","","90","","90","","1056.7","0.7","296","2","296","2","3600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0696","0.0515","","","0.101","0.11","","","","","","1.1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105922","7.164","0.003","11.705","0.01","12.501","0.014","90","","90","","90","","1048.3","1.5","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0981","0.0778","","","0.181","0.214","","","","","","1.06","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105923","7.069","0.0015","11.486","0.006","12.321","0.006","90","","90","","90","","1000.4","0.7","296","2","296","2","5770000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0892","0.0652","","","0.136","0.151","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105924","7.0662","0.0016","11.515","0.005","12.301","0.006","90","","90","","90","","1000.9","0.7","296","2","296","2","6040000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0896","0.0672","","","0.133","0.154","","","","","","1.05","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105925","7.0427","0.0012","11.532","0.004","12.22","0.006","90","","90","","90","","992.5","0.6","296","2","296","2","6600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0779","0.0617","","","0.124","0.137","","","","","","1.13","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105926","6.9924","0.0017","11.391","0.005","12.208","0.007","90","","90","","90","","972.4","0.7","296","2","296","2","7940000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0779","0.0584","","","0.119","0.132","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105927","6.962","0.003","11.299","0.008","12.16","0.011","90","","90","","90","","956.5","1.2","296","2","296","2","9400000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pd S3 -","- C6 H12 I2 Pd S3 -","- C24 H48 I8 Pd4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.117","0.0752","","","0.136","0.174","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105928","7.673","0.0004","12.4007","0.0009","12.975","0.013","90","","90","","90","","1234.6","1.2","296","2","296","2","101.3","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0948","0.0688","","","0.1612","0.1831","","","","","","1.076","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105929","7.326","0.002","11.87","0.004","12.82","0.02","90","","90","","90","","1114.8","1.8","296","2","296","2","600000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0886","0.0656","","","0.15","0.161","","","","","","1.028","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105930","7.3036","0.0006","11.7841","0.0013","12.567","0.014","90","","90","","90","","1081.6","1.2","296","2","296","2","2380000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0939","0.0814","","","0.185","0.208","","","","","","1.119","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105931","7.1189","0.0006","11.4718","0.0012","12.271","0.016","90","","90","","90","","1002.1","1.3","296","2","296","2","4880000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0517","0.0306","","","0.0676","0.0856","","","","","","0.23","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105932","7.1052","0.0006","11.4442","0.0015","12.207","0.019","90","","90","","90","","992.6","1.6","296","2","296","2","5580000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0747","0.0667","","","0.157","0.171","","","","","","1.04","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105933","7.0675","0.0007","11.3851","0.0014","12.215","0.017","90","","90","","90","","982.9","1.4","296","2","296","2","6130000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0691","0.0614","","","0.128","0.136","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105934","7.0296","0.0009","11.3196","0.0017","12.2","0.02","90","","90","","90","","970.8","1.6","296","2","295","2","6970000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.099","0.0567","","","0.114","0.141","","","","","","0.4","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105935","7.1941","0.0006","11.5906","0.0014","12.362","0.016","90","","90","","90","","1030.8","1.3","296","2","296","2","3800000","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I2 Pt S3 -","- C6 H12 I2 Pt S3 -","- C24 H48 I8 Pt4 S12 -","4","1","XK5015","Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin","High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes","Acta Crystallographica Section B","2014","70","3","469","486","10.1107/S2052520614008786","","","0.6889","synchrotron","","0.0892","0.0725","","","0.173","0.2","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105936","37.8883","","4.7233","","11.6835","","90","","90","","90","","2090.85","","293","","293","","","","","","","","","3","Xmc21","Xmc21","","","","","- C10 H14 O5 -","- C10 H14 O5 -","- C80 H112 O40 -","8","","DK5017","Jahangiri, Amita; Fleckhaus, Andre; Lidin, Sven; Strand, Daniel","Allotwinning in a molecular crystal: (1<i>R</i>,3<i>S</i>)-dimethyl 2-oxocyclohexane-1,3-dicarboxylate","Acta Crystallographica Section B","2013","69","5","509","513","10.1107/S2052519213018605","","","0.7107","MoKα","","0.0873","0.0497","","","0.1229","0.145","","","","","","1.34","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105937","11.3416","0.0003","9.0552","0.0003","11.803","0.0004","90","","109.413","0.002","90","","1143.26","0.06","295","2","295","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C7 H13 F3 N3 O2 P -","- C7 H13 F3 N3 O2 P -","- C28 H52 F12 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S2052519213002650","","","0.71073","MoKα","","0.0423","0.0359","","","0.0888","0.0936","","","","","","1.034","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105938","10.1526","0.0004","12.902","0.0006","18.5334","0.0009","90","","92.724","0.004","90","","2424.93","0.19","295","2","295","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H32 Cl2 N3 O2 P -","- C21 H32 Cl2 N3 O2 P -","- C84 H128 Cl8 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S2052519213002650","","","0.71073","MoKα","","0.0649","0.0525","","","0.1379","0.1464","","","","","","1.015","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105939","10.0375","0.0002","23.0525","0.0007","10.17","0.0003","90","","96.809","0.002","90","","2336.63","0.11","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H24 Cl2 N3 O2 P -","- C23 H24 Cl2 N3 O2 P -","- C92 H96 Cl8 N12 O8 P4 -","4","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S2052519213002650","","","0.71073","MoKα","","0.0664","0.0501","","","0.1061","0.1139","","","","","","1.037","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105940","9.7455","0.0002","10.0122","0.0003","11.7163","0.0003","66.278","0.003","67.729","0.002","84.121","0.002","966.85","0.05","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C15 H24 Cl2 N3 O2 P -","- C15 H24 Cl2 N3 O2 P -","- C30 H48 Cl4 N6 O4 P2 -","2","1","DK5007","Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid","Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database","Acta Crystallographica Section B","2013","69","2","184","194","10.1107/S2052519213002650","","","0.71073","MoKα","","0.0768","0.0547","","0.0674","0.0609","0.0674","","","","","","0.9719","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105941","5.10141","0.00012","5.53079","0.00013","9.0323","0.0002","79.0266","0.001","75.7579","0.0009","78.8261","0.0009","239.586","0.01","110","","110","","","","","","","","","3","P 1","P 1","1","n-butanol","","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","2","PS5021","Derollez, Patrick; Hédoux, Alain; Guinet, Yannick; Danède, Florence; Paccou, Laurent","Structure determination of the crystalline phase of <i>n</i>-butanol by powder X-ray diffraction and study of intermolecular associations by Raman spectroscopy","Acta Crystallographica Section B","2013","69","2","195","202","10.1107/S2052519213004843","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","0.028879","2.94","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105942","28.7452","0.0004","27.0276","0.0004","15.7252","0.0001","90","","95.827","0.001","90","","12154","0.3","20","","20","","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin 1-undecanol hydrate","","","- C80.75 H175.5 O82.25 -","- C80.8 H174.45 O81.8 -","- C323.2 H697.8 O327.2 -","4","1","EB5023","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S2052519213001772","","","1.4616","neutron","","0.1486","0.1237","","","0.2876","0.3089","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105943","28.725","0.003","27.195","0.003","15.838","0.002","90","","95.92","0.01","90","","12306","2","277","2","277","2","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin undecanol complex (water solvate)","","","- C79.46 H120.12 O73.55 -","- C79.678 H121.054 O74.048 -","- C318.712 H484.216 O296.192 -","4","1","","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S2052519213001772","","","0.9726","synchrotron","","0.0803","0.0794","","","0.2237","0.2264","","","","","","1.237","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105944","28.712","0.003","27.267","0.003","15.79","0.002","90","","95.4","0.01","90","","12307","2","277","2","277","2","","","","","","","","3","C 1 2 1","C 2y","5","alpha-cyclodextrin n-decanol hydrate","","","- C78.5 H86.4 O73.2 -","- C78.53 H86.407 O73.153 -","- C314.12 H345.628 O292.612 -","4","1","","Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane","A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K","Acta Crystallographica Section B","2013","69","2","214","227","10.1107/S2052519213001772","","","0.9726","synchrotron","","0.089","0.0889","","","0.2574","0.2581","","","","","","1.463","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105945","9.8304","0.0008","13.7388","0.0011","14.8816","0.0012","63.4935","0.0011","84.0016","0.0013","81.8575","0.0012","1778.5","0.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","1","","","- C30 H33 Cd2 Cl4 N3 O6 -","- C30 H33 Cd2 Cl4 N3 O6 -","- C60 H66 Cd4 Cl8 N6 O12 -","2","1","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.0521","0.037","","","0.0719","0.0786","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105946","7.1262","0.0009","15.519","0.002","16.597","0.002","91.247","0.003","97.889","0.003","98.609","0.003","1796","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","2","","","- C30 H33 Br4 Cd2 N3 O6 -","- C30 H33 Br4 Cd2 N3 O6 -","- C60 H66 Br8 Cd4 N6 O12 -","2","1","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.0782","0.0561","","","0.0942","0.1034","","","","","","1.142","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105947","7.1002","0.0009","14.349","0.0018","27.54","0.004","90","","90","","90","","2805.8","0.6","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","3a","","","- C10 H11 Cd I2 N O2 -","- C10 H11 Cd I2 N O2 -","- C80 H88 Cd8 I16 N8 O16 -","8","1","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.031","0.0244","","","0.0492","0.0513","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105948","13.5307","0.0003","7.0913","0.0007","49.11","0.002","90","","90","","90","","4712.1","0.5","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","3b","","","- C20 H22 Cd I2 N2 O4 -","- C20 H22 Cd I2 N2 O4 -","- C160 H176 Cd8 I16 N16 O32 -","8","2","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.0491","0.0377","","","0.0708","0.0756","","","","","","1.094","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105949","12.1351","0.0013","13.2343","0.0014","13.8728","0.0015","91.809","0.002","109.675","0.002","104.825","0.002","2011","0.4","100","2","100","2","","","","","","","","7","P -1","-P 1","2","4","","","- C66 H96 Cd Cl2 Fe2 N6 O24 -","- C66 H96 Cd Cl2 Fe2 N6 O24 -","- C66 H96 Cd Cl2 Fe2 N6 O24 -","1","0.5","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.0655","0.0493","","","0.1208","0.1303","","","","","","1.041","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105950","12.2603","0.0015","13.356","0.0016","13.9326","0.0016","92.055","0.002","109.196","0.002","105.345","0.002","2058.8","0.4","100","2","100","2","","","","","","","","7","P -1","-P 1","2","5","","","- C65.23 H92.91 Br2 Cd Fe2 N6 O23.23 -","- C65.228 H92.912 Br2 Cd Fe2 N6 O23.228 -","- C65.228 H92.912 Br2 Cd Fe2 N6 O23.228 -","1","0.5","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.072","0.0537","","","0.1457","0.1567","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2105951","32.186","0.003","13.7863","0.0015","27.721","0.002","90","","125.118","0.008","90","","10061.4","1.9","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","6_squeeze","","","- C64.09 H68.18 Cd3 Cl8.18 Fe2 I6 N6 O12 -","- C64.0876 H68.1752 Cd3 Cl8.1752 Fe2 I6 N6 O12 -","- C256.35 H272.701 Cd12 Cl32.7008 Fe8 I24 N24 O48 -","4","0.5","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.1018","0.0664","","","0.1512","0.1626","","","","","","0.954","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105952","32.186","0.003","13.7863","0.0015","27.721","0.002","90","","125.118","0.008","90","","10061.4","1.9","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","6_without_squeeze","","","- C64.09 H68.18 Cd3 Cl8.18 Fe2 I6 N6 O12 -","- C64.0876 H68.1752 Cd3 Cl8.1752 Fe2 I6 N6 O12 -","- C256.35 H272.701 Cd12 Cl32.7008 Fe8 I24 N24 O48 -","4","0.5","BM5063","Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli","3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials","Acta Crystallographica Section B","2014","70","4","705","713","10.1107/S2052520614006210","","","0.71073","MoKα","","0.1099","0.0727","","","0.1953","0.2097","","","","","","0.996","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105953","150","","150","","4.181","","90","","90","","90","","94072.5","","298","2","298","2","","","","","","","","3","P 1","P 1","1","","","","- Al67.4 Ni14.7 Rh17.8 -","- Al4083.88 Ni884.141 Rh1082.99 -","- Al4083.88 Ni884.141 Rh1082.99 -","1","1","","Logvinovich, Dmitry; Simonov, Arkadiy; Steurer, Walter","Structure of decagonal Al‒Ni‒Rh","Acta Crystallographica Section B","2014","70","4","732","742","10.1107/S2052520614010750","","","0.698","synchrotron","","0.1064","0.071","","","0.042","0.0477","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105954","25.082","0.007","7.2222","0.0013","14.148","0.005","90","","106.08","0.03","90","","2462.6","1.3","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Sodium selenate heptahemihydrate","","- H15 Na2 O11.5 Se -","- H15 Na2 O11.5 Se -","- H120 Na16 O92 Se8 -","8","1","BP5062","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0363","0.0263","","","0.0711","0.0785","","","","","","1.002","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105955","11.6498","0.0013","10.5446","0.0009","13.0181","0.0015","90","","107.929","0.009","90","","1521.5","0.3","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sodium selenate decahydrate","","- H20 Na2 O14 Se -","- H20 Na2 O14 Se -","- H80 Na8 O56 Se4 -","4","1","","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0275","0.0238","","","0.0603","0.0614","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105956","14.3249","0.0015","14.3249","0.0015","22.202","0.004","90","","90","","90","","4555.9","1.1","120","2","120","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","Sodium sulfate heptahydrate","","- H14 Na2 O11 S -","- H14 Na2 O11 S -","- H224 Na32 O176 S16 -","16","2","","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0499","0.028","","","0.1023","0.1096","","","","","","1.064","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105957","11.47","0.002","10.3515","0.0012","12.759","0.002","90","","107.815","0.015","90","","1442.3","0.4","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sodium sulfate decahydrate","","- H20 Na2 O14 S -","- H20 Na2 O14 S -","- H80 Na8 O56 S4 -","4","1","","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0323","0.0282","","","0.0739","0.0755","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105958","11.467","0.002","10.3455","0.0012","12.795","0.002","90","","107.805","0.015","90","","1445.2","0.4","250","2","250","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sodium sulfate-water (1/10)","","- H20 Na2 O14 S -","- H20 Na2 O14 S -","- H80 Na8 O56 S4 -","4","1","","Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo","Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate","Acta Crystallographica Section B","2014","70","4","714","722","10.1107/S2052520614007653","","","0.71073","MoKα","","0.0357","0.0244","","","0.0575","0.0606","","","","","","1.027","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105959","7.021","0.002","8.25","0.003","10.145","0.002","102.23","0.02","100.34","0.02","115.09","0.03","495.4","0.3","293","","293","","","","","","","","","5","P -1","-P 1","2","","","","- Ca K Na O11 Si4 -","- Ca K Na O11 Si4 -","- Ca2 K2 Na2 O22 Si8 -","2","1","BP5069","Aksenov, Sergey M.; Rastsvetaeva, Ramiza K.; Chukanov, Nikita V.; Kolitsch, Uwe","Structure of calcinaksite KNa[Ca(H~2~O)][Si~4~O~l0~], the first hydrous member of the litidionite group of silicates with [Si~8~O~20~]^8{-^} tubes","Acta Crystallographica Section B","2014","70","4","768","775","10.1107/S2052520614012992","","","0.7107","MoKα","","0.0527","0.0527","","","0.0752","0.0752","","","","","","1.06","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105960","6.9661","0.0016","9.843","0.003","11.215","0.003","103.93","0.03","105.94","0.03","106.35","0.03","666","0.4","80","2","80","2","","","","","","","","6","P -1","-P 1","2","","sodium bis(4-nitrophenyl)phosphate","","- C12 H8 N2 Na O8 P -","- C12 H8 N2 Na O8 P -","- C24 H16 N4 Na2 O16 P2 -","2","1","PI5018","Starynowicz, Przemysław; Lis, Tadeusz","Charge-density distribution in sodium bis(4-nitrophenyl)phosphate","Acta Crystallographica Section B","2014","70","4","723","731","10.1107/S2052520614010439","","","0.7107","MoKα","","0.019","0.013","","","","0.013","","","","","","1.459","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105961","6.6267","0.0004","8.354","0.0005","8.6889","0.0005","83.876","0.005","72.881","0.005","70.676","0.005","433.78","0.05","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","1,4-bis(4-cyanobenzyl)piperazine","","- C20 H20 N4 -","- C20 H20 N4 -","- C20 H20 N4 -","1","0.5","BM5065","Rezler, Mateusz; Żołek, Teresa; Wolska, Irena; Maciejewska, Dorota","Structural aspects of intermolecular interactions in the solid state of 1,4-dibenzylpiperazines bearing nitrile or amidine groups","Acta Crystallographica Section B","2014","70","5","820","827","10.1107/S2052520614013754","","","0.71073","MoKα","","0.044","0.0387","","","0.1118","0.1175","","","","","","1.053","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105962","6.1121","0.0002","12.8231","0.0003","18.3831","0.0004","90","","99.274","0.002","90","","1421.96","0.07","130","1","130","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1,4-bis(4-amidinobenzyl)piperazine tetrahydrochloride","","- C20 H38 Cl4 N6 O4 -","- C20 H38 Cl4 N6 O4 -","- C40 H76 Cl8 N12 O8 -","2","0.5","BM5065","Rezler, Mateusz; Żołek, Teresa; Wolska, Irena; Maciejewska, Dorota","Structural aspects of intermolecular interactions in the solid state of 1,4-dibenzylpiperazines bearing nitrile or amidine groups","Acta Crystallographica Section B","2014","70","5","820","827","10.1107/S2052520614013754","","","1.54184","CuKα","","0.028","0.0274","","","0.0727","0.0733","","","","","","1.037","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105963","4.808","0.001","4.808","0.001","16.022","0.003","90","","90","","120","","320.76","0.11","","","","","","","","","","","","4","R -3 :H","-R 3","148","","Calcium Magnesium Carbonate","Dolomite","- C2 Ca Mg O6 -","- C2 Ca Mg O6 -","- C6 Ca3 Mg3 O18 -","3","0.166667","","Pilati, T.; Demartin, F.; Gramaccioli, C. M.","Lattice-dynamical estimation of atomic displacement parameters in carbonates: Calcite and aragonite Ca C O3, dolomite Ca Mg (C O3)2, and magnesite Mg C O3","Acta Crystallographica Section B","1998","54","5","515","523","10.1107/S0108768197018181","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","190343","2020-10-21","18:00:00",""
"2105965","13.1923","0.0008","18.0299","0.001","14.1801","0.0009","90","","99.357","0.002","90","","3327.9","0.3","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Catena-{Co(amp)3Cr(ox)3.6H2O}","Catena-{Co(amp)3Cr(ox)3.6H2O}","","- C24 H36 Co Cr N6 O18 -","- C24 H36 Co Cr N6 O18 -","- C96 H144 Co4 Cr4 N24 O72 -","4","1","RY5062","Kenfack Tsobnang, Patrice; Wenger, Emmanuel; Biache, Coralie; Lambi Ngolui, John; Ponou, Siméon; Dahaoui, Slimane; Lecomte, Claude","Two-dimensionally stacked heterometallic layers hosting a discrete chair dodecameric ring of water clusters: synthesis and structural study","Acta Crystallographica Section B","2014","70","5","900","902","10.1107/S2052520614019921","","","0.71073","MoKα","","0.0693","0.0414","","","0.0856","0.0935","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105966","18.843","0.003","16.642","0.003","12.307","0.002","90","","90","","90","","3859.3","1.1","123","2","123","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C24 H36 N20 O18 Rh2 -","- C24 H36 N20 O18 Rh2 -","- C96 H144 N80 O72 Rh8 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0494","0.0439","","","0.0781","0.08","","","","","","1.316","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105967","13.453","0.002","13.334","0.002","24.906","0.004","90","","91.749","0.002","90","","4465.6","1.2","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H38 Cl4 N16 O23 Rh2 -","- C24 H24 Cl4 N16 O23 Rh2 -","- C96 H96 Cl16 N64 O92 Rh8 -","4","1","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.072","0.058","","","0.1509","0.1627","","","","","","1.084","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105968","20.119","0.005","16.115","0.004","13.055","0.003","90","","90","","90","","4232.7","1.8","296","2","296","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C26 H32 Cl4 N16 O18 Rh2 -","- C26 H32 Cl4 N16 O18 Rh2 -","- C104 H128 Cl16 N64 O72 Rh8 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0621","0.0504","","","0.1182","0.1255","","","","","","1.162","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105969","16.073","0.01","19.104","0.011","16.399","0.01","90","","111.673","0.006","90","","4679","5","296","2","296","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C30 H38 B4 F16 N18 O2 Rh2 -","- C30 H38 B4 F16 N18 O2 Rh2 -","- C120 H152 B16 F64 N72 O8 Rh8 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0921","0.0658","","","0.1833","0.2127","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105970","17.63","0.0005","17.63","0.0005","16.8037","0.0006","90","","90","","90","","5222.9","0.3","296","2","296","2","","","","","","","","7","I 41 2 2","I 4bw 2bw","98","","","","- C36 H54 F12 N18 O8 Rh2 Si2 -","- C36 H38 F12 N18 O8 Rh2 Si2 -","- C144 H152 F48 N72 O32 Rh8 Si8 -","4","0.25","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0275","0.0269","","","0.0725","0.0731","","","","","","1.124","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105971","20.17","0.002","21.875","0.003","22.541","0.003","90","","90","","90","","9946","2","296","2","296","2","","","","","","","","8","P b c a","-P 2ac 2ab","61","","","","- C60 H85.4 Cl6 F6 N38 O36.7 Rh4 Si -","- C60 H60 Cl6 F6 N38 O36.7 Rh4 Si -","- C240 H240 Cl24 F24 N152 O146.8 Rh16 Si4 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0728","0.0594","","","0.1555","0.18","","","","","","1.168","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2105972","20.289","0.004","21.524","0.005","22.45","0.005","90","","90","","90","","9804","4","296.15","","296","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C60 H82.82 Cl8 N38 O43.41 Rh4 -","- C60 H60 Cl8 N38 O43.4 Rh4 -","- C240 H240 Cl32 N152 O173.6 Rh16 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.119","0.0915","","","0.2113","0.2309","","","","","","1.148","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105973","27.057","0.005","9.9832","0.0015","18.718","0.003","90","","122.256","0.0019","90","","4275.7","1.2","296","2","296","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C28 H40 F12 N18 O6 Rh2 Si2 -","- C28 H28 F12 N18 O6 Rh2 Si2 -","- C112 H112 F48 N72 O24 Rh8 Si8 -","4","0.5","","Jin-Long; Uemura, Kazuhiro; Ebihara, Masahiro","Assembled structures of tetrakis(biimidazole)dirhodium complexes hydrogen-bonded with common inorganic anions","Acta Crystallographica Section B","2014","70","6","1006","1019","10.1107/S2052520614021428","","","0.71069","MoKα","","0.0522","0.0484","","","0.1327","0.1364","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105974","8.1895","0.0007","9.8902","0.0009","10.6709","0.0009","113.376","0.001","104.25","0.001","103.472","0.001","713.87","0.11","273","2","273","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H7 N O5 -","- C6 H7 N O5 -","- C24 H28 N4 O20 -","4","2","EB5032","Francis, Raju; Raghavaiah, Pallepogu; Pius, Kuruvilla","Unusual crystal structure of <i>N</i>-substituted maleamic acid ‒ very strong effect of intramolecular hydrogen bonds","Acta Crystallographica Section B","2014","70","6","942","947","10.1107/S2052520614018952","","","0.71073","MoKα","","0.039","0.0358","","","0.0993","0.1033","","","","","","1.046","","","","has coordinates,has Fobs","188723","2020-10-21","18:00:00",""
"2105975","10.4325","0.0008","6.7755","0.0012","18.6056","0.0014","90","","90","","90","","1315.1","0.3","293","2","293","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C5 H6 N2 O4 -","- C5 H6 N2 O4 -","- C40 H48 N16 O32 -","8","1","","Francis, Raju; Raghavaiah, Pallepogu; Pius, Kuruvilla","Unusual crystal structure of <i>N</i>-substituted maleamic acid ‒ very strong effect of intramolecular hydrogen bonds","Acta Crystallographica Section B","2014","70","6","942","947","10.1107/S2052520614018952","","","0.71073","MoKα","","0.0503","0.0412","","","0.1285","0.1396","","","","","","0.968","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105976","4.8971","0.0009","15.812","0.003","11.773","0.002","90","","93.746","0.003","90","","909.7","0.3","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H23 Br2 Ca N3 O7 -","- C9 H23 Br2 Ca N3 O7 -","- C18 H46 Br4 Ca2 N6 O14 -","2","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.047","0.0423","","","0.0956","0.099","","","","","","1.02","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105977","4.9164","0.0008","16.416","0.003","12.039","0.002","90","","92.435","0.003","90","","970.8","0.3","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H23 Ca I2 N3 O7 -","- C9 H23 Ca I2 N3 O7 -","- C18 H46 Ca2 I4 N6 O14 -","2","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0427","0.0364","","","0.0614","0.0647","","","","","","1.026","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105978","4.7809","0.0004","15.7146","0.0013","11.6246","0.001","90","","93.581","0.001","90","","871.65","0.13","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H23 Br2 Mn N3 O7 -","- C9 H23 Br2 Mn N3 O7 -","- C18 H46 Br4 Mn2 N6 O14 -","2","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0343","0.0304","","","0.0577","0.0591","","","","","","1.003","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105979","4.7932","0.0016","16.261","0.005","11.894","0.004","90","","92.255","0.006","90","","926.3","0.5","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C9 H23 I2 Mn N3 O7 -","- C9 H23 I2 Mn N3 O7 -","- C18 H46 I4 Mn2 N6 O14 -","2","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0537","0.0453","","","0.094","0.0987","","","","","","1.009","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105980","23.347","0.007","8.702","0.003","7.391","0.002","90","","90","","90","","1501.6","0.8","100","2","100","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C6 H20 Ca Cl2 N2 O7 -","- C6 H20 Ca Cl2 N2 O7 -","- C24 H80 Ca4 Cl8 N8 O28 -","4","0.5","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0602","0.0366","","","0.0734","0.0826","","","","","","1.055","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105981","4.8727","0.0005","16.0701","0.0017","23.129","0.002","90","","90","","90","","1811.1","0.3","100","2","100","2","","","","","","","","6","P c 21 n","P -2n -2ac","33","","","","- C9 H23 Br2 Ca N3 O7 -","- C9 H23 Br2 Ca N3 O7 -","- C36 H92 Br8 Ca4 N12 O28 -","4","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0326","0.0282","","","0.0601","0.0622","","","","","","1.027","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105982","22.842","0.004","8.3609","0.0013","18.807","0.003","90","","97.734","0.003","90","","3559.1","1","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H45 Ca2 I4 N5 O15 -","- C15 H45 Ca2 I4 N5 O15 -","- C60 H180 Ca8 I16 N20 O60 -","4","1","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.069","0.0455","","","0.0896","0.1009","","","","","","1.051","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105983","4.7294","0.0009","19.101","0.004","9.0705","0.0017","90","","103.395","0.003","90","","797.1","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H22 Cl2 Mn N2 O8 -","- C6 H22 Cl2 Mn N2 O8 -","- C12 H44 Cl4 Mn2 N4 O16 -","2","0.5","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.0368","0.0298","","","0.0699","0.0735","","","","","","1.085","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105984","4.7592","0.0006","19.571","0.002","9.1998","0.0011","90","","102.45","0.002","90","","836.74","0.17","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H22 Br2 Mn N2 O8 -","- C6 H22 Br2 Mn N2 O8 -","- C12 H44 Br4 Mn2 N4 O16 -","2","0.5","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.035","0.0288","","","0.0596","0.0615","","","","","","1.043","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105985","4.794","0.003","20.114","0.011","9.482","0.005","90","","100.047","0.01","90","","900.3","0.9","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H22 I2 Mn N2 O8 -","- C6 H22 I2 Mn N2 O8 -","- C12 H44 I4 Mn2 N4 O16 -","2","0.5","GP5078","Lamberts, Kevin; Möller, Andreas; Englert, Ulli","Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers","Acta Crystallographica Section B","2014","70","6","989","998","10.1107/S2052520614021398","","","0.71073","MoKα","","0.1049","0.0626","","","0.1238","0.1429","","","","","","1.027","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105986","9.3618","0.0002","9.6497","0.0002","12.9909","0.0002","90","","105.428","0.002","90","","1131.29","0.04","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10.98 H7 Br0.02 Cl N3.98 O2 -","- C10.98 H7 Br0.02 Cl N3.98 O2 -","- C43.92 H28 Br0.08 Cl4 N15.92 O8 -","4","1","GW5032","Poulain, Agnieszka; Kubicki, Maciej; Lecomte, Claude","Isomorphism and solid solution as shown by an accurate high-resolution diffraction experiment","Acta Crystallographica Section B","2014","70","6","973","982","10.1107/S2052520614021325","","","0.7107","MoKα","","0.021","0.0209","","","0.0217","0.0217","","","","","","1.122","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105987","23.4","0.05","16.2","0.04","20","0.05","90","","90","","90","","7582","3","293","2","293","2","","","","","","","","2","P b m a","-P 2a 2ab","57","","","","- Al46 Ru14 -","- Al46 Ru14 -","- Al368 Ru112 -","8","1","WF5113","Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa","Atomic structure solution of the complex quasicrystal approximant Al~77~Rh~15~Ru~8~ from electron diffraction data","Acta Crystallographica Section B","2014","70","6","999","1005","10.1107/S2052520614022033","","","0.0197","","","0.327","0.3215","","","0.6269","0.6338","","","","","","2.108","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105988","5.5033","0.0003","9.5289","0.0005","7.3328","0.0005","90","","104.493","0.006","90","","372.3","0.04","293","","293","","","","","","","","","4","C 1 m 1","C -2y","8","","","","- Fe3.539 H4 O9 Si1.461 -","- Fe3.538 H4 O9 Si1.462 -","- Fe7.076 H8 O18 Si2.924 -","2","0.5","WF5112","Hybler, Jiří","Refinement of cronstedtite-1<i>M</i>","Acta Crystallographica Section B","2014","70","6","963","972","10.1107/S2052520614020897","","","0.71073","MoKα","","0.0271","0.0242","","","0.0342","0.035","","","","","","1.64","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105989","12.047","0.003","4.4525","0.0011","11.023","0.003","90","","90","","90","","591.3","0.3","10","2","10","2","","","","","","","","4","P n m a","-P 2ac 2n","62","ammonium carbonate monohydrate","ammonium carbonate monohydrate","","- C H10 N2 O4 -","- C H10 N2 O4 -","- C4 H40 N8 O16 -","4","0.5","EB5035","Fortes, A. Dominic; Wood, Ian G.; Alfè, Dario; Hernández, Eduardo R.; Gutmann, Matthias J.; Sparkes, Hazel A.","Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate","Acta Crystallographica Section B","2014","70","6","948","962","10.1107/S205252061402126X","","","","neutron","","0.0914","0.0914","","","0.2589","0.2589","","","","","","1.082","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105990","12.056","0.003","4.4519","0.0011","11.016","0.003","90","","90","","90","","591.3","0.3","100","2","100","2","","","","","","","","4","P n m a","-P 2ac 2n","62","ammonium carbonate monohydrate","ammonium carbonate monohydrate","","- C H10 N2 O4 -","- C H10 N2 O4 -","- C4 H40 N8 O16 -","4","0.5","EB5035","Fortes, A. Dominic; Wood, Ian G.; Alfè, Dario; Hernández, Eduardo R.; Gutmann, Matthias J.; Sparkes, Hazel A.","Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate","Acta Crystallographica Section B","2014","70","6","948","962","10.1107/S205252061402126X","","","","neutron","","0.0939","0.0939","","","0.266","0.266","","","","","","1.093","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105991","24.9224","0.001","16.5198","0.0007","30.8326","0.0012","90","","110.356","0.002","90","","11901.4","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.39 H157.5 Cr7.01 F8 Mn N O33.5 -","- C85.384 H157.488 Cr7.01 F8 Mn0.99 N0.999 O33.5 -","- C341.536 H629.952 Cr28.04 F32 Mn3.96 N3.996 O134 -","4","1","PI5020","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.103","0.0726","","","0.1672","0.1952","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105992","25.0491","0.0015","16.6301","0.001","30.9272","0.0018","90","","110.183","0.001","90","","12092.2","1.2","120","2","120","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.4 H157.49 Cr7.02 F8 Fe0.98 N O33.5 -","- C85.397 H157.494 Cr7.02 F8 Fe0.98 N0.998 O33.5 -","- C341.588 H629.976 Cr28.08 F32 Fe3.92 N3.992 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.0959","0.0587","","","0.1594","0.1801","","","","","","0.967","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105993","25.0305","0.0013","16.6392","0.0009","30.9101","0.0016","90","","110.025","0.001","90","","12095.4","1.1","153","2","153","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.42 H157.48 Co0.94 Cr7.06 F8 N O33.5 -","- C85.413 H157.476 Co0.946 Cr7.054 F8 N0.998 O33.5 -","- C341.652 H629.904 Co3.784 Cr28.216 F32 N3.992 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.0764","0.053","","","0.1462","0.1609","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105994","24.8611","0.0016","16.5028","0.0012","30.85","0.002","90","","110.092","0.003","90","","11886.8","1.4","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.46 H157.49 Cr7.07 F8 N Ni0.93 O33.5 -","- C85.457 H157.488 Cr7.068 F8 N0.999 Ni0.932 O33.5 -","- C341.828 H629.952 Cr28.272 F32 N3.996 Ni3.728 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.0887","0.0589","","","0.1368","0.1587","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105995","24.941","0.005","16.549","0.003","30.871","0.006","90","","109.97","0.01","90","","11976","4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.4 H157.5 Cr7.07 F8 N O33.5 Zn0.925 -","- C85.399 H157.5 Cr7.075 F8 N O33.5 Zn0.925 -","- C341.596 H630 Cr28.3 F32 N4 O134 Zn3.7 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.0932","0.07","","","0.169","0.1882","","","","","","1.105","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105996","25.0715","0.0006","16.5459","0.0004","31.1595","0.0008","90","","111.223","0.001","90","","12049.3","0.5","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C85.39 H157.49 Cd0.89 Cr7.11 F8 N O33.5 -","- C85.392 H157.5 Cd0.902 Cr7.098 F8 N O33.5 -","- C341.568 H630 Cd3.608 Cr28.392 F32 N4 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.1258","0.0933","","","0.1899","0.2101","","","","","","1.157","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2105997","25.0974","0.0004","16.6749","0.0003","30.9582","0.0007","90","","110.205","0.001","90","","12158.6","0.4","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C86 H160 Cr7 Cu F8 N O33 -","- C85.424 H153.508 Cr7.033 Cu0.967 F8 N O33.5 -","- C341.696 H614.032 Cr28.132 Cu3.868 F32 N4 O134 -","4","1","","Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.","Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd","Acta Crystallographica Section B","2014","70","6","932","941","10.1107/S2052520614019179","","","0.71073","MoKα","","0.1337","0.0741","","","0.186","0.2265","","","","","","1.072","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105998","7.6726","0.0001","7.6726","0.0001","9.191","0.0002","90","","90","","90","","541.063","0.015","15","","15","2","","","","","","","","2","P -4 n 2","P -4 -2n","118","paracyclophane","[2,2]-Paracyclophane","","- C16 H16 -","- C16 H16 -","- C32 H32 -","2","0.25","BM5068","Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar","Charge density investigations on [2,2]-paracyclophane ‒ in data we trust","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026080","","","0.71073","MoKα","","0.013","0.013","","","","0.032","","","","","","2.134","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105999","7.6619","0.0001","7.6619","0.0001","9.183","0.0002","90","","90","","90","","539.085","0.015","15","","15","2","","","","","","","","2","P -4 n 2","P -4 -2n","118","paracyclophane","[2,2]-Paracyclophane","","- C16 H16 -","- C16 H16 -","- C32 H32 -","2","0.25","","Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar","Charge density investigations on [2,2]-paracyclophane ‒ in data we trust","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026080","","","0.3936","synchrotron","","0.017","0.017","","","","0.035","","","","","","1.364","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106000","7.6761","0.0001","7.6761","0.0001","9.1966","0.0002","90","","90","","90","","541.887","0.015","35","","35","2","","","","","","","","2","P -4 n 2","P -4 -2n","118","Paracyclophane","[2,2]-Paracyclophane","","- C16 H16 -","- C16 H16 -","- C32 H32 -","2","0.25","","Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar","Charge density investigations on [2,2]-paracyclophane ‒ in data we trust","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026080","","","0.71073","MoKα","","0.012","0.012","","","","0.027","","","","","","2.783","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106001","7.6648","0.0001","7.6648","0.0001","9.1858","0.0002","90","","90","","90","","539.658","0.015","35","","35","2","","","","","","","","2","P -4 n 2","P -4 -2n","118","paracyclophane","[2,2]-Paracyclophane","","- C16 H16 -","- C16 H16 -","- C32 H32 -","2","0.25","","Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar","Charge density investigations on [2,2]-paracyclophane ‒ in data we trust","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026080","","","0.3936","synchrotron","","0.016","0.016","","","","0.035","","","","","","1.804","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106002","8.2876","0.0006","11.1324","0.0009","11.9121","0.0009","90","","90","","90","","1099.02","0.15","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C4 H12 Cl4 Co N2 -","- C4 H12 Cl4 Co N2 -","- C16 H48 Cl16 Co4 N8 -","4","1","HW5038","Decaroli, C.; Arevalo-Lopez, A. M.; Woodall, C. H.; Rodriguez, E. E.; Attfield, J. P.; Parker, S. F.; Stock, C.","(C~4~H~12~N~2~)[CoCl~4~]: tetrahedrally coordinated Co^2+^ without the orbital degeneracy","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614024809","","","0.71073","MoKα","","0.0436","0.0321","","","0.069","0.074","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106003","7.476","0.0001","35.981","0.0005","11.359","0.0002","90","","90.944","0.001","90","","3055.09","0.08","130","2","130","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid","","- C34 H50 O7 -","- C34 H50 O7 -","- C136 H200 O28 -","4","2","","Tykarska, Ewa; Gdaniec, Maria","Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026419","","","1.54184","CuKα","","0.0356","0.0353","","","0.0952","0.0954","","","","","","1.032","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2106004","13.064","0.0003","7.319","0.0002","18.617","0.0004","90","","103.515","0.002","90","","1730.78","0.07","130","2","130","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid propionic acid solvate","","- C37 H56 O9 -","- C37 H56 O9 -","- C74 H112 O18 -","2","1","","Tykarska, Ewa; Gdaniec, Maria","Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026419","","","1.54184","CuKα","","0.0394","0.0376","","","0.0966","0.0988","","","","","","1.022","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106005","7.2834","0.0002","11.6425","0.0003","41.9069","0.0015","90","","90","","90","","3553.58","0.18","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid dimethoxyethan solvate","","- C38 H60 O9 -","- C38 H60 O9 -","- C152 H240 O36 -","4","1","","Tykarska, Ewa; Gdaniec, Maria","Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026419","","","1.54184","CuKα","","0.0709","0.0559","","","0.1307","0.1382","","","","","","1.076","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106006","7.3497","0.0001","11.8061","0.0001","42.4208","0.0004","90","","92.476","0.001","90","","3677.47","0.07","130","2","130","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid : monosodium (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid water/butan-2-one solvate","","- C76 H119 Na O18 -","- C76 H119 Na O18 -","- C152 H238 Na2 O36 -","2","1","","Tykarska, Ewa; Gdaniec, Maria","Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026419","","","1.54184","CuKα","","0.0555","0.0551","","","0.1526","0.1531","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2106007","6.9798","0.0009","3.8107","0.0006","32.79","0.005","90","","93.901","0.008","90","","870.1","0.2","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","HNA","","","- C11 H8 O3 -","- C11 H8 O3 -","- C44 H32 O12 -","4","1","RY5063","Zhang, Qi; Li, Meiqi; Mei, Xuefeng","A new polymorph of 1-hydroxy-2-naphthoic acid obtained during failed co-crystallization experiments","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026134","","","0.71073","MoKα","","0.0618","0.0377","","","0.0851","0.0969","","","","","","0.961","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106008","20.92","0.005","6.9926","0.0014","14.688","0.003","90","","125.339","0.01","90","","1752.7","0.7","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","HNA","","","- C11 H8 O3 -","- C11 H8 O3 -","- C88 H64 O24 -","8","1","","Zhang, Qi; Li, Meiqi; Mei, Xuefeng","A new polymorph of 1-hydroxy-2-naphthoic acid obtained during failed co-crystallization experiments","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026134","","","0.71073","MoKα","","0.1018","0.0683","","","0.1902","0.2263","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106009","11.0421","0.0011","11.0421","0.0011","11.0421","0.0011","90","","90","","90","","1346.3","0.2","293","","293","","","","","","","","","4","P n -3 n :1","P 4 2 3 -1n","222","","","","- Mo2.603 Nd4.365 O16.47 Pb0.335 -","- Mo2.6034 Nd4.3648 O16.4752 Pb0.3348 -","- Mo10.4136 Nd17.4592 O65.9008 Pb1.3392 -","4","0.0833333","BP5077","Antipin, Alexander M.; Sorokina, Natalia I.; Alekseeva, Olga A.; Kuskova, Alexandra N.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Voronkova, Valentina I.","Structure of fluorite-like compound based on Nd~5~Mo~3~O~16~ with lead partly substituting for neodymium","Acta Crystallographica Section B","2015","71","2","","","10.1107/S2052520615003315","","","0.71073","MoKα","","0.0303","0.0204","","","0.0519","0.0571","","","","","","1.06","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2106010","7.98355","0.00031","10.0084","0.0004","7.47952","0.00027","90","","100.321","0.0031","90","","587.96","0.04","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Ba O6.84 Si2 Ti -","- Ba O6.843 Si2 Ti -","- Ba4 O27.372 Si8 Ti4 -","4","1","PO5015","Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco","Structure and stability of BaTiSi~2~O~7~","Acta Crystallographica Section B","2015","71","2","","","10.1107/S2052520615002942","powder diffraction","","0.70448","synchrotron","","","","","","","","","","11.41","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106011","7.99385","0.00004","10.01017","0.00005","7.47514","0.00004","90.0836","0.0003","100.368","0.0003","89.9368","0.0003","588.392","0.005","295","","295","","","","","","","","","4","P -1","-P 1","2","","","","- Ba O7 Si2 Ti -","- Ba O7 Si2 Ti -","- Ba4 O28 Si8 Ti4 -","4","2","PO5015","Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco","Structure and stability of BaTiSi~2~O~7~","Acta Crystallographica Section B","2015","71","2","","","10.1107/S2052520615002942","powder diffraction","","0.70448","synchrotron","","","","","","","","","","11.41","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106012","9.445","0.0006","10.3974","0.0007","13.3661","0.0008","77.188","0.005","89.846","0.005","67.043","0.005","1173.4","0.14","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H30 Cl N9 O5 -","- C18 H30 Cl N9 O5 -","- C36 H60 Cl2 N18 O10 -","2","1","AO5001","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0913","0.0836","","","0.2394","0.2437","","","","","","1.125","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2106013","7.6291","0.0004","21.0118","0.0008","10.969","0.0006","90","","98.95","0.004","90","","1736.93","0.15","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H26 N8 O3 -","- C13 H26 N8 O3 -","- C52 H104 N32 O12 -","4","1","AO5001","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0544","0.044","","","0.1125","0.1176","","","","","","1.103","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106014","6.997","0.0005","8.614","0.0005","13.8513","0.0009","85.725","0.005","84.516","0.005","75.572","0.005","803.7","0.09","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H19 Cl N8 O3 -","- C12 H19 Cl N8 O3 -","- C24 H38 Cl2 N16 O6 -","2","1","AO5001","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0428","0.0383","","","0.102","0.1041","","","","","","1.164","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106015","7.1719","0.0011","8.6197","0.0011","13.5029","0.0019","94.574","0.011","92.707","0.012","99.84","0.011","818.3","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H19 Cl N8 O4 -","- C11 H19 Cl N8 O4 -","- C22 H38 Cl2 N16 O8 -","2","1","AO5001","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0863","0.0618","","","0.1556","0.1687","","","","","","1.048","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106016","8.4573","0.001","9.3488","0.001","10.8269","0.0011","72.144","0.008","77.879","0.009","77.444","0.009","785.79","0.15","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H14 Cl2 N8 O3 -","- C10 H14 Cl2 N8 O3 -","- C20 H28 Cl4 N16 O6 -","2","1","","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0622","0.0377","","","0.076","0.0827","","","","","","0.981","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106017","11.9691","0.0007","12.3455","0.0007","12.4618","0.0007","109.385","0.004","96.199","0.005","111.598","0.004","1558.47","0.18","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H14 Cl2 N8 O3 -","- C10 H14 Cl2 N8 O3 -","- C40 H56 Cl8 N32 O12 -","4","2","","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0583","0.0496","","","0.1332","0.1388","","","","","","1.063","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106018","4.4135","0.0006","15.78","0.003","9.0645","0.0014","90","","92.025","0.012","90","","630.9","0.18","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H5 Cl N2 O2 -","- C5 H5 Cl N2 O2 -","- C20 H20 Cl4 N8 O8 -","4","1","","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0429","0.0316","","","0.0685","0.0722","","","","","","1.026","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2106019","18.6341","0.0015","13.0507","0.001","12.3166","0.001","90","","101.365","0.007","90","","2936.5","0.4","173","2","173","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C17 H36 Cl4 N16 O3 -","- C17 H36 Cl4 N16 O3 -","- C68 H144 Cl16 N64 O12 -","4","0.5","","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0888","0.0666","","","0.1642","0.1738","","","","","","1.167","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2106020","11.153","0.002","7.7691","0.0014","15.408","0.003","90","","90","","90","","1335.1","0.4","273","","293","","","","","","","","","7","P c a 21","P 2c -2ac","29","","MoZTS","","- C3 H12 Mo0.2 N6 O4 S4 Zn0.75 -","- C3 H12 Mo0.2 N6 O4 S4 Zn0.75 -","- C12 H48 Mo0.8 N24 O16 S16 Zn3 -","4","1","AO5002","Rajasekar, M.; Muthu, K.; Aditya Prasad, A.; Agilandeshwari, R.; Meenakshisundaram, SP","Synthesis, growth, structure and characterization of molybdenum zinc thiourea complex crystals","Acta Crystallographica Section B","2015","71","3","","","10.1107/S2052520615005922","","","0.71073","MoKα","","0.035","0.0321","","","0.0777","0.0803","","","","","","1.041","","","","has coordinates,has Fobs","209313","2020-10-21","18:00:00",""
"2106021","7.6281","0.0002","7.6281","0.0002","9.8562","0.0004","90","","90","","120","","496.68","0.03","296","","296","","","","","","","","","4","P 3 1 c","P 3 -2c","159","","Lithium Sodium Sulphate","","- Li Na O4 S -","- Li Na O4 S -","- Li6 Na6 O24 S6 -","6","1","GW5036","Karppinen, Markku","Crystal structure, atomic net charges and electric moments in pyroelectric LiNaSO~4~ at 296K","Acta Crystallographica Section B","2015","71","3","334","341","10.1107/S2052520615006836","","","0.71073","MoKα","","0.0192","0.0192","","","","0.0481","","","","","","1.0162","","","","has coordinates,has Fobs","137578","2020-10-21","18:00:00",""
"2106022","8.1345","0.0008","8.1345","0.0008","8.1345","0.0008","90","","90","","90","","538.26","0.09","298","2","298","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F6 K2 Si -","- F6 K2 Si -","- F24 K8 Si4 -","4","0.0208333","XK5019","Göbel, Ole F.; ten Elshof, Johan E.; Kaminsky, Werner; Hannss, Matthias","Optical anomaly in artificial cubic hieratite, K~2~[SiF~6~]","Acta Crystallographica Section B","2015","71","3","328","333","10.1107/S2052520615007507","","","0.71073","MoKα","","0.0162","0.0159","","","0.0425","0.0425","","","","","","1.12","","","","has coordinates,has Fobs","137579","2020-10-21","18:00:00",""
"2106023","10.96","","7.132","","15.167","","90","","124.917","","90","","972.134","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","H (Cl O4) (H2 O)2.5","","- Cl H6 O6.5 -","- Cl H6 O6.5 -","- Cl8 H48 O52 -","8","2","","Almloef, J.; Lundgren, J.O.; Olovsson, I.","Hydrogen-bond studies. XLV. The crystal structure of H Cl O4 (H2 O)2.5","Acta Crystallographica B (24,1968-38,1982)","1971","27","","898","904","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106024","7.133","","6.085","","15.062","","90","","90","","90","","653.756","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","(N H4)2 S2 O5","","- H8 N2 O5 S2 -","- H8 N2 O5 S2 -","- H32 N8 O20 S8 -","4","0.5","","Baggio, S.","The Crystal Structure of Ammonium Pyrosulphite","Acta Crystallographica B (24,1968-38,1982)","1971","27","","517","522","","","","","","","","","","","","","","","","","","","","","","has coordinates","140353","2020-10-21","18:00:00",""
"2106025","4.034","","4.034","","13.736","","90","","90","","90","","223.528","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Ce2 Bi O2","","- Bi Ce2 O2 -","- Bi Ce2 O2 -","- Bi2 Ce4 O4 -","2","0.0625","","Benz, R.","Ce2 O2 Sb, Ce2 O2 Bi crystal structure","Acta Crystallographica B (24,1968-38,1982)","1971","27","","853","854","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106026","4.012","","4.012","","13.697","","90","","90","","90","","220.469","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Ce2 Sb O2","","- Ce2 O2 Sb -","- Ce2 O2 Sb -","- Ce4 O4 Sb2 -","2","0.0625","","Benz, R.","Ce2 O2 Sb, Ce2 O2 Bi crystal structure","Acta Crystallographica B (24,1968-38,1982)","1971","27","","853","854","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106027","4.0705","","4.0705","","12.904","","90","","90","","90","","213.806","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","","","- Ce2 O2 Te -","- Ce2 O2 Te -","- Ce4 O4 Te2 -","2","0.0625","","Benz, R.","Ce2 O2 Sb, Ce2 O2 Bi crystal structure","Acta Crystallographica B (24,1968-38,1982)","1971","27","","853","854","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106028","6.529","","10.706","","6.341","","76.44","","109.03","","90.31","","406.11","","","","","","","","","","","","","4","P -1","-P 1","2","","Mg Mo O4 (H2 O)5","","- H10 Mg Mo O9 -","- Mg Mo O9 -","- Mg2 Mo2 O18 -","2","1","","Bars, O.; Grandjean, D.; le Marouille, J.Y.","Etude de chromates, molybdates et tungstates hydrates, 1. Etude structurale de Mg Mo O4 (H2 O)5","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1155","1157","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106029","6.786","","10.371","","14.335","","90","","57.91","","90","","854.724","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","K4 (P O2 N H)4 (H2 O)4","","- H12 K4 N4 O12 P4 -","- H12 K4 N4 O12 P4 -","- H24 K8 N8 O24 P8 -","2","0.5","","Berking, B.; Mootz, D.","Die Kristallstrukturen von K4 (P O2 N H)4 (H2 O)4, Cs4 (P O2 N H)4 (H2 O)6 und die Konformationsisomerie des ringfoermigen Anions (P O2 N H)4(4-)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","740","747","","","","","","","","","","","","","","","","","","","","","","has coordinates","140382","2020-10-21","18:00:00",""
"2106030","9.693","","9.693","","11.306","","90","","90","","90","","1062.25","","","","","","","","","","","","","5","P 42/n m c :1","P 4n 2n -1n","137","","Cs4 (P O2 N H)4 (H2 O)6","","- Cs4 H16 N4 O14 P4 -","- Cs4 N4 O14 P4 -","- Cs8 N8 O28 P8 -","2","0.125","","Berking, B.; Mootz, D.","Die Kristallstrukturen von K4 (P O2 N H)4 (H2 O)4, Cs4 (P O2 N H)4 (H2 O)6 und die Konformationsisomerie des ringfoermigen Anions (P O2 N H)4(4-)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","740","747","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106031","22.16","","7.73","","7.08","","90","","90","","90","","1212.78","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Na2 (Zr (S O4)3) (H2 O)3","","- H6 Na2 O15 S3 Zr -","- Na2 O15 S3 Zr -","- Na8 O60 S12 Zr4 -","4","1","","Bear, I.J.; Mumme, W.G.","The Crystal Chemistry of Zirconium Sulphates. VII. The Structure of Na2 (Zr (S O4)3) (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1971","27","","494","500","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106032","4.576","","13.548","","5.785","","90","","98.68","","90","","354.537","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sn (H P O4)","","- H O4 P Sn -","- O4 P Sn -","- O16 P4 Sn4 -","4","1","","Berndt, A.F.; Lamberg, R.","The crystal structure of Sn H P O4","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1092","1094","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106033","3.4804","","3.4804","","12.4821","","90","","90","","90","","151.198","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Ir (U C)2","","- C2 Ir U2 -","- C2 Ir U2 -","- C4 Ir2 U4 -","2","0.0625","","Bowman, A.L.; Arnold, G.P.; Krikorian, N.H.","The crystal structure of U2 Ir C2","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1067","1068","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106034","16.992","","28.634","","4.6556","","90","","90","","90","","2265.18","","","","","","","","","","","","","2","I m m m","-I 2 2","71","","(Mn81.5 Si18.5)1.86","","- Mn151.59 Si34.41 -","- Mn151.104 Si34.896 -","- Mn151.104 Si34.896 -","1","0.0625","","Brink-Shoemaker, C.; Shoemaker, D.P.","The Crystal Structure of the mue Phase, Mn81.5 Si18.5","Acta Crystallographica B (24,1968-38,1982)","1971","27","","227","235","","","","","","","","","","","","","","","","","","","","","","has coordinates","140457","2020-10-21","18:00:00",""
"2106035","10.5376","","6.783","","6.7206","","90","","93.01","","90","","479.703","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","K Cu (P O4) (H2 O)","","- Cu H2 K O5 P -","- Cu H2 K O5 P -","- Cu4 H8 K4 O20 P4 -","4","1","","Brunel, M.; Brunel-Lauegt, M.; Tordjman, I.","Structure cristalline de l'orthophosphate de cuivre-potassium monohydrate Cu K P O4 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","203","205","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106036","8.2424","","8.2424","","16.412","","90","","90","","120","","965.605","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Cs (U6 F25)","","- Cs F25 U6 -","- Cs F25 U6 -","- Cs2 F50 U12 -","2","0.0833333","","Brunton, G.","The crystal structure of Cs U6 F25","Acta Crystallographica B (24,1968-38,1982)","1971","27","","245","247","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106037","9.2898","","9.2898","","13.0247","","90","","90","","90","","1124.04","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Mn8 O10 Cl3","","- Cl3 Mn8 O10 -","- Cl3 Mn8 O10 -","- Cl12 Mn32 O40 -","4","0.125","","Buisson, G.","Structure Cristalline d'un Oxychlorure de Manganese, Mn8 O10 Cl3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1031","1034","","","","","","","","","","","","","","","","","","","","","","has coordinates","140486","2020-10-21","18:00:00",""
"2106038","4.942","","4.942","","4.164","","90","","90","","120","","88.074","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","(Tb Cu7)0.777","","- Cu5.439 Tb0.777 -","- Cu5.44 Tb0.78 -","- Cu5.44 Tb0.78 -","1","0.0416667","","Buschow, K.H.J.; van der Goot, A.S.","Composition and crystal structure of hexagonal Cu-rich rare earth-copper compunds","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1085","1088","","","","","","","","","","","","","","","","","","","","","","has coordinates","140497","2020-10-21","18:00:00",""
"2106039","6.66","","6.66","","5.77","","90","","90","","120","","221.643","","","","","","","","","","","","","4","P -3","-P 3","147","","Rb2 (Sn (N H2)6)","","- H12 N6 Rb2 Sn -","- H12 N6 Rb2 Sn -","- H12 N6 Rb2 Sn -","1","0.166667","","Chevalier, P.; Ritsma, J.; Rouxel, J.","Structure de Rb2 Sn (N H2)6 et K2 Sn (N H2)6","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1076","1079","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106040","6.39","","6.39","","19.601","","90","","90","","120","","693.123","","","","","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","K2 Sn (N H2)6","","- H12 K2 N6 Sn -","- H12 K2 N6 Sn -","- H36 K6 N18 Sn3 -","3","0.0833333","","Chevalier, P.; Ritsma, J.; Rouxel, J.","Structure de Rb2 Sn (N H2)6 et K2 Sn (N H2)6","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1076","1079","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106041","5.42","","6.45","","9.31","","74.5","","80.4","","84.7","","308.847","","","","","","","","","","","","","6","P -1","-P 1","2","","Cu (O H)2 (C2 N4 H4)2 (H2 O)2 Cl2","","- C4 H8 Cl2 Cu N8 O2 -","- C4 H8 Cl2 Cu N8 O2 -","- C4 H8 Cl2 Cu N8 O2 -","1","0.5","","Chiesi, A.; Coghi, L.; Mangia, A.; Nardelli, M.; Pelizzi, G.","The Crystal and Molecular Structure of Dichlorodiaquobis(dicyanamide)copper(II)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","192","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106042","14.09","","6.998","","12.7","","90","","115.94","","90","","1126.08","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Na2 (H2 P2 O6) (H2 O)6","","- H14 Na2 O12 P2 -","- H14 Na2 O12 P2 -","- H56 Na8 O48 P8 -","4","0.5","","Collin, R.L.; Willis, M.","The Crystal Structure of Disodium Dihydrogen Hypophosphate Hexahydrate Na2 (H2 P2 O6) (H2 O)6 and Disodium Dihydrogen Pyrophosphate Hexahydrate Na2 (H2 P2 O7) (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1971","27","","291","302","","","","","","","","","","","","","","","","","","","","","","has coordinates","140604","2020-10-21","18:00:00",""
"2106043","14.009","","6.959","","13.455","","90","","117.69","","90","","1161.49","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Na2 (H2 P2 O7) (H2 O)6","","- H14 Na2 O13 P2 -","- H14 Na2 O13 P2 -","- H56 Na8 O52 P8 -","4","0.5","","Collin, R.L.; Willis, M.","The Crystal Structure of Disodium Dihydrogen Hypophosphate Hexahydrate Na2 (H2 P2 O6) (H2 O)6 and Disodium Dihydrogen Pyrophosphate Hexahydrate Na2 (H2 P2 O7) (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1971","27","","291","302","","","","","","","","","","","","","","","","","","","","","","has coordinates","140606","2020-10-21","18:00:00",""
"2106044","9.782","","6.738","","10.799","","90","","106.01","","90","","684.167","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ca3 (Si O4) Cl2","","- Ca3 Cl2 O4 Si -","- Ca3 Cl2 O4 Si -","- Ca12 Cl8 O16 Si4 -","4","1","","Czaya, R.; Bissert, G.","Die Kristallstruktur von Tricalciummonosilikatdichlorid, Ca2 Si O4 Ca Cl2","Acta Crystallographica B (24,1968-38,1982)","1971","27","","747","752","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106045","9.863","","7.791","","7.833","","90","","90","","90","","601.908","","","","","","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- Fe Si2 -","- Fe Si2 -","- Fe16 Si32 -","16","","","Dusausoy, Y.; Protas, J.","Structure cristalline du disilicure de fer, Fe Si2 beta","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1209","1218","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106046","6.671","","6.671","","12.288","","90","","90","","120","","473.58","","","","","","","","","","","","","2","P 3 2 1","P 3 2""","150","","","","- Ni31 Si12 -","- Ni31 Si12 -","- Ni31 Si12 -","1","0.166667","","Frank, K.; Schubert, K.","Kristallstruktur von Ni31 Si12","Acta Crystallographica B (24,1968-38,1982)","1971","27","","916","920","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106047","13.64","","18.24","","11.27","","90","","128","","90","","2209.51","","","","","","","","","","","","","6","C 1 2/m 1","-C 2y","12","","Na1.76 Ca4 (Al10.29 Si25.71 O72) (H2 O)29.4","","- Al10.29 Ca4 H58.8 Na1.76 O101.4 Si25.71 -","- Al10.29 Ca4 Na1.76 O101.4 Si25.71 -","- Al10.29 Ca4 Na1.76 O101.4 Si25.71 -","1","0.125","","Galli, E.","Refinement of the crystal structure of stilbite","Acta Crystallographica B (24,1968-38,1982)","1971","27","","833","841","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106048","15.38","","3.61","","7.37","","90","","102","","90","","400.254","","","","","","","","","","","","","3","C 1 m 1","C -2y","8","","Cu1.82 V4 O11","","- Cu1.82 O11 V4 -","- Cu1.82 O11 V4 -","- Cu3.64 O22 V8 -","2","0.5","","Galy, J.; Lavaud, D.","Structure cristalline du Bronze de Vanadium Cu1.82 V4 O11","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1005","1009","","","","","","","","","","","","","","","","","","","","","","has coordinates","140764","2020-10-21","18:00:00",""
"2106049","3.924","","11.509","","20.219","","90","","90","","90","","913.117","","","","","","","","","","","","","3","P m 21 b","P -2b -2","26","","Eu5 Sn3 S12","","- Eu5 S12 Sn3 -","- Eu5 S12 Sn3 -","- Eu10 S24 Sn6 -","2","0.5","","Jaulmes, S.; Julien-Pouzol, M.","Structure cristalline du sulfure mixte d'europium et d'etain Eu5 Sn3 S12","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1191","1193","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106050","10.483","","10.483","","6.381","","90","","90","","90","","701.229","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","(As C F3)4","","- C4 As4 F12 -","- C4 As4 F12 -","- C8 As8 F24 -","2","0.125","","Mandel, N.; Donohue, J.","The Molecular and Crystal Structure of Trifluoromethylarsenic Tetramer (As C F3)4","Acta Crystallographica B (24,1968-38,1982)","1971","27","","476","480","","","","","","","","","","","","","","","","","","","","","","has coordinates","141029","2020-10-21","18:00:00",""
"2106051","10.956","","10.956","","10.956","","90","","90","","90","","1315.09","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","Ti (Te3 O8)","","- O8 Te3 Ti -","- O8 Te3 Ti -","- O64 Te24 Ti8 -","8","0.166667","","Meunier, G.; Galy, J.","Sur une deformation inedite du reseau de type fluorine. Structure cristalline des phases M Te3 O8 (M = Ti, Sn, Hf, Zr)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","602","608","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106052","11.144","","11.144","","11.144","","90","","90","","90","","1383.96","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","Sn (Te3 O8)","","- O8 Sn Te3 -","- O8 Sn Te3 -","- O64 Sn8 Te24 -","8","0.166667","","Meunier, G.; Galy, J.","Sur une deformation inedite du reseau de type fluorine. structure cristalline des phases M Te3 O8 (M = Ti, Sn, Hf, Zr)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","602","608","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106053","11.291","","11.291","","11.291","","90","","90","","90","","1439.45","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","Hf Te3 O8","","- Hf O8 Te3 -","- Hf O8 Te3 -","- Hf8 O64 Te24 -","8","0.166667","","Meunier, G.; Galy, J.","Sur une deformation inedite du reseau de type fluorine. structure cristalline des phases M Te3 O8 (M = Ti, Sn, Hf, Zr)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","602","608","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106054","7.4","","13.96","","12.79","","90","","96.6","","90","","1312.5","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","K2 (Zr (S O4)3) (H2 O)2","","- H4 K2 O14 S3 Zr -","- H4 K2 O14 S3 Zr -","- H16 K8 O56 S12 Zr4 -","4","1","","Mumme, W.G.","The crystal chemistry of zirconium sulphates. IX. The structure of K2 (Zr (S O4)3) (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1373","1378","","","","","","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2106055","5.941","","21.57","","7.53","","90","","103.967","","90","","936.421","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Na2 S2 O3 (H2 O)5","","- H10 Na2 O8 S2 -","- H10 Na2 O8 S2 -","- H40 Na8 O32 S8 -","4","1","","Padmanabhan, V.M.; Yadava, V.S.; Navarro, Q.O.; Garcia, A.; Karsono, L.; Suh, I.-H.; Chien, L.S.","Neutron Diffraction Study of Sodium Thiosulphate Pentahydrate, Na2 S2 O3 (H2 O)5","Acta Crystallographica B (24,1968-38,1982)","1971","27","","253","257","","","","","","","","","","","","","","","","","","","","","","has coordinates","141091","2020-10-21","18:00:00",""
"2106056","3.842","","3.842","","3.842","","90","","90","","90","","56.712","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","Mo O2.4 F0.6","","- F0.6 Mo O2.4 -","- F0.6 Mo O2.4 -","- F0.6 Mo O2.4 -","1","0.0208333","","Pierce, J.W.; Vlasse, M.","The crystal structures of two oxyfluorides of molybdenum","Acta Crystallographica B (24,1968-38,1982)","1971","27","","158","163","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106057","3.878","","13.96","","3.732","","90","","90","","90","","202.039","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","Mo4 O11.2 F0.8","","- F0.8 Mo4 O11.2 -","- F0.8004 Mo4 O11.1996 -","- F0.8004 Mo4 O11.1996 -","1","0.0625","","Pierce, J.W.; Vlasse, M.","The crystal structures of two oxyfluorides of molybdenum","Acta Crystallographica B (24,1968-38,1982)","1971","27","","158","163","","","","","","","","","","","","","","","","","","","","","","has coordinates","141100","2020-10-21","18:00:00",""
"2106058","6.877","","6.589","","4.929","","90","","91.12","","90","","223.303","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","Cu2 (As O4) Cl","","- As Cl Cu2 O4 -","- As Cl Cu2 O4 -","- As2 Cl2 Cu4 O8 -","2","0.5","","Rea, J.R.; Anderson, J.B.; Kostiner, E.","The crystal structures of copper chloroarsenate and cobalt chloroarsenate, Cu2 (As O4) Cl and Co2 (As O4) Cl","Acta Crystallographica B (24,1968-38,1982)","1977","33","","975","979","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106059","6.88","","6.593","","4.932","","90","","91.12","","90","","223.672","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","Co2 (As O4) Cl","","- As Cl Co2 O4 -","- As Cl Co2 O4 -","- As2 Cl2 Co4 O8 -","2","0.5","","Rea, J.R.; Anderson, J.B.; Kostiner, E.","The crystal structures of copper chloroarsenate and cobalt chloroarsenate, Cu2 (As O4) Cl and Co2 (As O4) Cl","Acta Crystallographica B (24,1968-38,1982)","1977","33","","975","979","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106060","6.136","","47.4","","3.84","","90","","90","","90","","1116.85","","","","","","","","","","","","","3","C 2 m m","C -2 2","38","","W4 Ta22 O67","","- O67 Ta22 W4 -","- O67.0002 Ta22.0012 W3.9988 -","- O67.0002 Ta22.0012 W3.9988 -","1","0.125","","Stephenson, N.C.; Roth, R.S.","Structural Systematics in the Binary System Ta2 O5 W O3. I. The Structure of Ta22 W4 O67","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1010","1017","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106061","6.172","","29.226","","3.85","","90","","90","","90","","694.474","","","","","","","","","","","","","3","C 2 m m","C -2 2","38","","(W2 Ta30 O81)0.5","","- O40.5 Ta15 W -","- O40.5024 Ta15.0016 W1.0016 -","- O40.5024 Ta15.0016 W1.0016 -","1","0.125","","Stephenson, N.C.; Roth, R.S.","Structural Systematics in the Binary System Ta2 O5 W O3. II. The Structure of Ta30 W2 O81","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1018","1024","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106062","29.2","","6.182","","3.876","","90","","90","","90","","699.674","","","","","","","","","","","","","4","P 1 2 1","P 2y","3","","(Al0.333 W0.667) Ta15 O40","","- Al0.333 O40 Ta15 W0.667 -","- Al0.3328 O40 Ta15 W0.6672 -","- Al0.3328 O40 Ta15 W0.6672 -","1","0.5","","Stephenson, N.C.; Roth, R.S.","Structural systematics in the binary system Ta2 O5 W O3. III. The structure of (Ta2 O5)45 (Al2 O3) (W O3)4","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1025","1031","","","","","","","","","","","","","","","","","","","","","","has coordinates","141131","2020-10-21","18:00:00",""
"2106063","6.188","","69.57","","3.88","","90","","90","","90","","1670.34","","","","","","","","","","","","","3","C 2 m m","C -2 2","38","","W Ta37 O95.487","","- O95.487 Ta37 W -","- O95.5 Ta37.0006 W0.9994 -","- O95.5 Ta37.0006 W0.9994 -","1","0.125","","Stephenson, N.C.; Roth, R.S.","Structural Systematics in the Binary System Ta2 O5 W O3. IV. The Structure of Ta38 W 98","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1031","1036","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106064","6.198","","40.29","","3.888","","90","","90","","90","","970.901","","","","","","","","","","","","","2","P 2 m m","P -2 2","25","","Ta2 O5","","- O5 Ta2 -","- O5 Ta2 -","- O55 Ta22 -","11","2.75","","Stephenson, N.C.; Roth, R.S.","Structural systematics in the binary system Ta2 O5 W O3. V. The structure of the low-temperature form of tantalum oxide L-Ta2 O5","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1037","1044","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106065","3.265","","9.18","","8.316","","90","","101.05","","90","","244.632","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Li3 B O3","","- B Li3 O3 -","- B Li3 O3 -","- B4 Li12 O12 -","4","1","","Stewner, F.","Die Kristallstruktur von alpha-Li3 B O3","Acta Crystallographica B (24,1968-38,1982)","1971","27","","904","910","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106066","9.87","","8.27","","9.83","","139.9","","94.8","","93.8","","504.294","","","","","","","","","","","","","3","P 1","P 1","1","","Al Se Cl7","","- Al Cl7 Se -","- Al Cl7 Se -","- Al2 Cl14 Se2 -","2","2","","Stork-Blaisse, B.A.; Romers, C.","The Crystal Structure of Al Se Cl7","Acta Crystallographica B (24,1968-38,1982)","1971","27","","386","392","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106067","4.242","","10.302","","6.868","","90","","90","","90","","300.139","","","","","","","","","","","","","3","C m c a","-C 2ac 2","64","","(U O2) (O H)2","","- H2 O4 U -","- O4 U -","- O16 U4 -","4","","","Taylor, J.C.","The structure of the alpha form of uranyl hydroxide","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1088","1091","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106068","12.94","","4.54","","5.92","","90","","90","","90","","347.786","","","","","","","","","","","","","3","B b m m","-B 2 2b","63","","K (P O3)","","- K O3 P -","- K O3 P -","- K4 O12 P4 -","4","0.25","","Jost, K.H.; Schulze, H.J.","Mechanismen der Phasentransformation des K (P O3) und die Struktur der Hoechsttemperatur Modifikation des K (P O3)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1345","1353","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106069","7.749","","6.736","","11.912","","90","","130.69","","90","","471.459","","","","","","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","(C O)3 (N H)3","","- C3 H3 N3 O3 -","- C3 H3 N3 O3 -","- C12 H12 N12 O12 -","4","0.5","","Verschoor, G.C.; Keulen, E.","Electron density distribution in cyanuric acid. I. An x-ray diffraction study at low temperature","Acta Crystallographica B (24,1968-38,1982)","1971","27","","134","145","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106070","10.613","","7.85","","6.944","","118.2","","116.53","","93.65","","427.579","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","Cu Na2 Si4 O10","","- Cu Na2 O10 Si4 -","- Cu Na2 O10 Si4 -","- Cu2 Na4 O20 Si8 -","2","1","","Kawamura, K.; Kawahara, A.","The crystal structure of synthetic copper sodium silicate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1071","1075","","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2106071","8.13","","12.16","","5.42","","90","","101.5","","90","","525.069","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","N2 H6 Zr F6","","- F6 H6 N2 Zr -","- F6 N2 Zr -","- F24 N8 Zr4 -","4","0.5","","Kojic-Prodic, B.; Scavnicar, S.; Matkovic, B.","The Crystal Structure of Hydrazinium(2+) Hexafluorozirconate(IV), N2 H6 Zr F6","Acta Crystallographica B (24,1968-38,1982)","1971","27","","638","644","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106072","8.34","","8.34","","8.34","","90","","90","","90","","580.094","","","","","","","","","","","","","4","F d -3 m :1","F 4d 2 3 -1d","227","","Mn (Cr Co) O4","","- Co Cr Mn O4 -","- Co Cr Mn O4 -","- Co8 Cr8 Mn8 O32 -","8","0.0416667","","Kulkarni, D.K.; Mande, C.","X-ray Study of the Structural and Ionic Configuration of the Co Mn Cr O4 Spinel","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1044","1047","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106073","4.905","","5.112","","29.857","","90","","93.45","","90","","747.288","","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","Bi0.868 Sr O2","","- Bi0.868 O2 Sr -","- Bi0.868 O2 Sr -","- Bi6.944 O16 Sr8 -","8","1","","Leligny, H.; Grebille, D.; Perez, O.; Masset, A.C.; Hervieu, M.; Raveau, B.","A five-dimensional structural investigation of the misfit layer compound (Bi0.87 Sr O2)2 (Co O2)1.82","Acta Crystallographica B (39,1983-)","2000","56","","173","182","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106074","9.326","","10.925","","9.276","","90","","106.5","","90","","906.18","","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Ag3 (P3 O9) (H2 O)","","- Ag3 H2 O10 P3 -","- Ag3 O10 P3 -","- Ag12 O40 P12 -","4","0.5","","Baur, W.H.; Tillmanns, E.","How to avoid unneccessarily low symmetry in crystal structure determinations","Acta Crystallographica B (39,1983-)","1986","42","","95","111","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106075","11.192","","11.192","","28.36","","90","","90","","120","","3076.47","","","","","","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","Ca (S O3) (H2 O)4","","- Ca H8 O7 S -","- Ca O7 S -","- Ca18 O126 S18 -","18","0.5","","Baur, W.H.; Tillmanns, E.","How to avoid unneccessarily low symmetry in crystal structure determinations","Acta Crystallographica B (39,1983-)","1986","42","","95","111","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106076","6.441","","16.143","","28.404","","90","","90","","90","","2953.36","","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Ga13 K3 -","- Ga13 K3 -","- Ga104 K24 -","8","0.5","","Belin, C.","The structure determination of a new intermetallic compound K3 Ga13","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1339","1343","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106077","11.432","","6.603","","10.259","","90","","111.85","","90","","718.773","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Ga7 Rb -","- Ga7 Rb -","- Ga28 Rb4 -","4","0.5","","Belin, C.","Synthesis and structure determination of the new intermetallic compound Rb Ga7","Acta Crystallographica B (24,1968-38,1982)","1981","37","","2060","2062","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106078","5.149","","7.095","","7.349","","123.27","","111.79","","70.85","","205.739","","","","","","","","","","","","","4","P -1","-P 1","2","","N H4 Te O3 (O H)","","- H5 N O4 Te -","- N O4 Te -","- N2 O8 Te2 -","2","1","","Benmiloud, L.; Moret, J.; Maurin, M.; Philippot, E.","Structure d'un tellurate d'ammonium: N H4 Te O3 (O H)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","139","141","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106079","11.945","","11.945","","12.797","","90","","90","","120","","1581.29","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","(N H4)2 Cr3 O10","","- Cr3 H8 N2 O10 -","- Cr3 H8 N2 O10 -","- Cr18 H48 N12 O60 -","6","0.5","","Blum, D.; Guitel, J.C.","Structure de la forme hexagonale du trichromate d'ammonium: (N H4)2 Cr3 O10","Acta Crystallographica B (24,1968-38,1982)","1980","36","","135","137","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106080","3.918","","18.072","","19.057","","90","","90","","90","","1349.35","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","K3 Ta4 (F15)","","- F15 K3 Ta4 -","- F15 K3 Ta4 -","- F60 K12 Ta16 -","4","1","","Boukhari, A.; Chaminade, J.P.; Pouchard, M.; Vlasse, M.","Structure of the potassium tantalum fluoride oxide K3 Ta4 F7 O8","Acta Crystallographica B (24,1968-38,1982)","1980","36","","237","240","","","","","","","","","","","","","","","","","","","","","","has coordinates","141248","2020-10-21","18:00:00",""
"2106081","4.223","","4.223","","11.19","","90","","90","","90","","199.559","","","","","","","","","","","","","2","I 4/m m m","-I 4 2","139","","","","- Ga4 Na -","- Ga4 Na -","- Ga8 Na2 -","2","0.0625","","Bruzzone, G.","The Al4 Ba structure type in intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1206","1207","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106082","7.929","","5.483","","17.153","","90","","91.46","","90","","745.48","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Cs La (S O4)2","","- Cs La O8 S2 -","- Cs La O8 S2 -","- Cs4 La4 O32 S8 -","4","1","","Bukovec, N.; Kaucic, V.; Golic, L.","Cesium lanthanum bis(sulphate)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","129","130","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106083","7.6559","","6.4154","","4.2184","","90","","90","","90","","207.19","","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Al5.6 Fe2 -","- Al5.6 Fe2 -","- Al11.2 Fe4 -","2","0.125","","Burkhardt, U.; Grin', Yu.; Ellner, M.; Peters, K.","Structure refinement of the iron-aluminium phase with the approxinate composition Fe2 Al5","Acta Crystallographica B (39,1983-)","1994","50","","313","316","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106084","6.916","","6.619","","6.946","","96.18","","103.82","","88.34","","306.966","","","","","","","","","","","","","4","P -1","-P 1","2","","Ca (H P O4)","","- Ca H O4 P -","- Ca H O4 P -","- Ca4 H4 O16 P4 -","4","2","","Catti, M.; Ferraris, G.; Mason, S.A.","Low-temperature ordering of hydrogen atoms in Ca H P O4 (Monetite): X-ray and neutron diffraction study at 145K","Acta Crystallographica B (24,1968-38,1982)","1980","36","","254","259","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106085","6.592","","4.491","","8.206","","90","","90","","90","","242.936","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Pt Sc2 -","- Pt Sc2 -","- Pt4 Sc8 -","4","0.5","","Chabot, B.; Parthe, E.","Sc2 Pt with orthorhombic Ni2 Si structure type","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1745","1746","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106086","20.771","","20.771","","20.771","","90","","90","","90","","8961.33","","","","","","","","","","","","","2","F -4 3 m","F -4 2 3","216","","","","- Os7 Sc44 -","- Os7 Sc44 -","- Os56 Sc352 -","8","0.0833333","","Chabot, B.; Parthe, E.; Cenzual, K.","Sc44 Os7 and Sc44 Ir7 with the Mg44 Rh7 structure type","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2202","2205","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106087","13.35","","13.35","","13.35","","90","","90","","90","","2379.27","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Ir4 Sc11 -","- Ir4 Sc11 -","- Ir32 Sc88 -","8","0.0416667","","Chabot, B.; Cenzual, K.; Parthe, E.","Sc11 Ir4, Sc11 Os4, Sc11 Ru4 and Zr11 Os4 with a new cubic structure type described by means of a cluster concept","Acta Crystallographica B (24,1968-38,1982)","1980","36","","7","11","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106088","13.344","","13.344","","13.344","","90","","90","","90","","2376.06","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","Sc11 Os4","","- Os4 Sc11 -","- Os4 Sc11 -","- Os32 Sc88 -","8","0.0416667","","Chabot, B.; Parthe, E.; Cenzual, K.","Sc11 Ir4, Sc11 Os4, Sc11 Ru4 and Zr11 Os4 with a new cubic structure type described by means of a cluster concept","Acta Crystallographica B (24,1968-38,1982)","1980","36","","7","11","","","","","","","","","","","","","","","","","","","","","","has coordinates","141268","2020-10-21","18:00:00",""
"2106089","15.839","","7.819","","9.151","","90","","90","","90","","1133.31","","","","","","","","","","","","","2","P n n a","-P 2a 2bc","52","","(Os0.05 Pu0.95)","","- Os0.05 Pu0.95 -","- Os0.05 Pu0.95 -","- Os2.6 Pu49.4 -","52","6.5","","Cromer, D.T.","The crystal structure of eta-Pu19 Os, a structure closely related to beta-Pu","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1945","1949","","","","","","","","","","","","","","","","","","","","","","has coordinates","141277","2020-10-21","18:00:00",""
"2106090","18.1899","","18.1899","","7.8576","","90","","90","","90","","2599.86","","","","","","","","","","","","","2","I 41/a :1","I 4bw -1bw","88","","","","- Pu28 Zr -","- Pu27.9995 Zr1.0005 -","- Pu111.998 Zr4.002 -","4","0.25","","Cromer, D.T.","The crystal structure of theta-Pu Zr, ideal formula Pu28 Zr","Acta Crystallographica B (24,1968-38,1982)","1979","35","","14","19","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106091","5.775","","5.775","","13.252","","90","","90","","90","","441.962","","","","","","","","","","","","","4","I 41/a :2","-I 4ad","88","","N H4 Tc O4","","- H4 N O4 Tc -","- H4 N O4 Tc -","- H16 N4 O16 Tc4 -","4","0.25","","Faggiani, R.; Lock, C.J.L.; Poce, J.","The structure of ammonium pertechnetate at 295, 208 and 141K","Acta Crystallographica B (24,1968-38,1982)","1980","36","","231","233","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106092","5.313","","11.139","","5.82","","90","","110.64","","90","","322.328","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- Mo P4 -","- Mo P4 -","- Mo4 P16 -","4","0.5","","Jeitschko, W.; Donohue, P.C.","The high pressure synthesis, crystal structure, and properties of Cr P4 and Mo P4","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1893","1898","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106093","12.214","","4.06","","5.219","","90","","105","","90","","249.986","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Ni3 Sn4 -","- Ni3 Sn4 -","- Ni6 Sn8 -","2","0.25","","Jeitschko, W.; Jaberg, B.","Structure refinement of Ni3 Sn4","Acta Crystallographica B (24,1968-38,1982)","1982","38","","598","600","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106094","8.85","","8.85","","21.18","","90","","90","","90","","1658.87","","","","","","","","","","","","","2","I 41/a m d :1","I 4bw 2bw -1bw","141","","","","- Pu3 Zn22 -","- Pu3 Zn22 -","- Pu12 Zn88 -","4","0.125","","Johnson, Q.; Wood, D.H.; Smith, G.S.","The crystal structure of Pu3 Zn22","Acta Crystallographica B (24,1968-38,1982)","1968","24","","480","484","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106095","7.156","","4.124","","5.515","","90","","90","","90","","162.755","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ni Y -","- Ni Y -","- Ni4 Y4 -","4","0.5","","Klepp, K.; Parthe, E.","Yttrium-nickel Y Ni with the FeB structure type","Acta Crystallographica B (24,1968-38,1982)","1980","36","","3093","3094","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106096","18.2","","4.212","","5.506","","90","","102.37","","90","","412.282","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","(Gd0.75 Y0.25) Ni","","- Gd0.75 Ni Y0.25 -","- Gd0.75 Ni Y0.25 -","- Gd7.5 Ni10 Y2.5 -","10","2.5","","Klepp, K.; Parthe, E.","Fe B - Cr B stacking variations for rare-earth-nickel alloys in the quasi-binary sections R1-x Rx Ni","Acta Crystallographica B (24,1968-38,1982)","1980","36","","774","782","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106097","10.76","","4.194","","5.508","","90","","96.98","","90","","246.72","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","(Gd0.7 Y0.3) Ni","","- Gd0.7 Ni Y0.3 -","- Gd0.7 Ni Y0.3 -","- Gd4.2 Ni6 Y1.8 -","6","1.5","","Klepp, K.; Parthe, E.","Fe B - Cr B stacking variations for rare-earth-nickel alloys in the quasi-binary sections R1-x Rx Ni","Acta Crystallographica B (24,1968-38,1982)","1980","36","","774","782","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106098","10.67","","4.195","","5.475","","90","","97.3","","90","","243.078","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","(Gd0.2 Tb0.8) Ni","","- Gd0.2 Ni Tb0.8 -","- Gd0.2 Ni Tb0.8 -","- Gd1.2 Ni6 Tb4.8 -","6","1.5","","Klepp, K.; Parthe, E.","Fe B - Cr B stacking invariants in the system Gd Ni - Tb Ni","Acta Crystallographica B (24,1968-38,1982)","1981","37","","495","499","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106099","32.49","","4.226","","5.478","","90","","101.9","","90","","735.98","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","(Gd0.4 Tb0.6) Ni","","- Gd0.4 Ni Tb0.6 -","- Gd0.4 Ni Tb0.6 -","- Gd7.2 Ni18 Tb10.8 -","18","4.5","","Klepp, K.; Parthe, E.","Fe B - Cr B stacking variants in the system Gd Ni - Tb Ni","Acta Crystallographica B (24,1968-38,1982)","1981","37","","495","499","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106100","4.824","","4.824","","15.826","","90","","90","","120","","318.945","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Mg Ni2 -","- Mg Ni2 -","- Mg8 Ni16 -","8","0.333333","","Komura, Y.; Tokunaga, K.","Structural studies of stacking variants in Mg-base Friauf- Laves phases","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1548","1554","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106101","5.095","","8.879","","5.051","","89.35","","100.47","","105.08","","216.802","","","","","","","","","","","","","2","P -1","-P 1","2","","Mn4 Al11","","- Al11 Mn4 -","- Al11 Mn4 -","- Al11 Mn4 -","1","0.5","","Kontio, A.; Coppens, P.; Stevens, E.D.; Brown, R.D.; Dwight, A.E.; Williams, J.M.","New investigation of the structure of Mn4 Al11","Acta Crystallographica B (24,1968-38,1982)","1980","36","","435","436","","","","","","","","","","","","","","","","","","","","","","has coordinates","141525","2020-10-21","18:00:00",""
"2106102","17.963","","17.963","","17.963","","90","","90","","90","","5796.11","","","","","","","","","","","","","2","F -4 3 m","F -4 2 3","216","","","","- Fe11.68 Zn39.32 -","- Fe11.68 Zn39.32 -","- Fe93.44 Zn314.56 -","8","0.0833333","","Koster, A.S.; Schoone, J.C.","Structure of the cubic iron-zinc phase Fe22 Zn78","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1905","1907","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106103","15.585","","14.984","","21.632","","90","","90","","90","","5051.63","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ga39 Na22 -","- Ga39 Na22 -","- Ga156 Na88 -","4","0.5","","Ling, R.G.; Belin, C.","Structure of the intermetallic compound Na22 Ga39 (36.07% Na)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1101","1104","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106104","10.429","","7.195","","8.375","","90","","113.6","","90","","575.872","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ba Br2 (H2 O)2","","- Ba Br2 H4 O2 -","- Ba Br2 H4 O2 -","- Ba4 Br8 H16 O8 -","4","0.5","","Lutz, H. D.; Engelen, B.; Freiburg, C.","Bariumbromiddihydrat","Acta Crystallographica B (24,1968-38,1982)","1980","36","2","437","438","10.1107/S0567740880003421","","","","","","","","","","","","","","","","","","","","","has coordinates","189185","2020-10-21","18:00:00",""
"2106105","7.186","","4.813","","8.854","","90","","90","","90","","306.226","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Gd2 Pt -","- Gd2 Pt -","- Gd8 Pt4 -","4","0.5","","le Roy, J.; Moreau, J.M.; Paccard, D.; Parthe, E.","Structures of the rare-earth-platinum compounds R7 Pt3, R2 Pt, R5 Pt3 and R Pt","Acta Crystallographica B (24,1968-38,1982)","1978","34","","9","13","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106106","6.602","","6.602","","28.566","","90","","90","","120","","1078.28","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Ga7 Rb -","- Ga7 Rb -","- Ga42 Rb6 -","6","0.166667","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106107","10.5","","10.5","","28.251","","90","","90","","120","","2697.39","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Mg38 Sr9 -","- Mg38 Sr9 -","- Mg76 Sr18 -","2","0.0833333","","Merlo, F.; Fornasini, M.L.","Sr9 Sr38: Structural redetermination of Sr Mg4","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1797","1798","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106108","4.622","","4.21","","2.885","","90","","96.8","","90","","55.743","","","","","","","","","","","","","2","P 1 21/m 1","-P 2yb","11","","","","- Ni Ti -","- Ni Ti -","- Ni2 Ti2 -","2","0.5","","Michal, G.M.; Sinclair, R.","The structure of Ti Ni martensite","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1803","1807","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106109","6.697","","4.3655","","10.999","","90","","90","","90","","321.564","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ho Zn3 -","- Ho Zn3 -","- Ho4 Zn12 -","4","0.5","","Michel, D.J.; Ryba, E.","The crystal structure of Ho Zn3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1267","1269","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106110","9.334","","12.628","","6.37","","90","","106.31","","90","","720.614","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","(N H4)2 Ni (H2 O)6 (Se O4)2","","- H20 N2 Ni O14 Se2 -","- H20 N2 Ni O14 Se2 -","- H40 N4 Ni2 O28 Se4 -","2","0.5","","Montgomery, H.","Diammonium nickel diselenate hexahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","440","442","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106111","12.232","","12.232","","25.16","","90","","90","","90","","3764.49","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","","","- Rh2 Y3 -","- Rh2 Y3 -","- Rh56 Y84 -","28","0.875","","Moreau, J.M.; Parthe, E.; Paccard, D.","The tetragonal crystal structure of R3 Rh2 compounds with R= Gd, Tb, Dy, Ho, Er, Y","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1767","1771","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106112","20.551","","15.535","","12.953","","90","","90","","90","","4135.37","","","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","K4 (Si Mo W11 O40) (H2 O)9","","- H18 K4 Mo O49 Si W11 -","- K4 Mo O49 Si W11 -","- K16 Mo4 O196 Si4 W44 -","4","0.5","","Robert, F.; Teze, A.; Herve, G.; Jeannin, Y.P.","The crystal structure of K4 (beta1-Si Mo W11 O40)*(H2 O)9","Acta Crystallographica B (24,1968-38,1982)","1980","36","","11","15","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106113","3.572","","3.572","","13.168","","90","","90","","120","","145.503","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Hg In -","- Hg In -","- Hg3 In3 -","3","0.0833333","","Segnini, M.; Giessen, B.C.","The crystal structure of Hg In","Acta Crystallographica B (24,1968-38,1982)","1972","28","","320","321","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106114","6.4492","","6.5187","","9.944","","84.709","","99.588","","119.979","","357.04","","","","","","","","","","","","","3","P -1","-P 1","2","","Mn7.53 Si1.8 C1.33","","- C1.33 Mn7.53 Si1.8 -","- C1.33333 Mn7.53333 Si1.8 -","- C4 Mn22.6 Si5.4 -","3","1.5","","Spinat, P.; Brouty, C.; Whuler, A.; Herpin, P.","Etude structurale de la phase Mn8 Si2 C","Acta Crystallographica B (24,1968-38,1982)","1975","31","","541","547","","","","","","","","","","","","","","","","","","","","","","has coordinates","143238","2020-10-21","18:00:00",""
"2106115","7.8796","","5.4209","","8.9704","","90","","90","","90","","383.166","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Hg S O4 (H2 O)","","- H2 Hg O5 S -","- H2 Hg O5 S -","- H8 Hg4 O20 S4 -","4","0.5","","Stalhandske, C.","An X-ray and neutron diffraction study of mercury(II) sulphate monohydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","23","26","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106116","7.473","","10.137","","6.202","","101.9","","95.54","","92.12","","456.799","","","","","","","","","","","","","4","P -1","-P 1","2","","V O S O4 (H2 O)6","","- H12 O11 S V -","- H12 O11 S V -","- H24 O22 S2 V2 -","2","1","","Tachez, M.; Theobald, F.R.","Structure du sulfate de vanadyle hexahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","249","254","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106117","5.765","","8.542","","6.592","","90","","90","","90","","324.621","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","In (V O4)","","- In O4 V -","- In O4 V -","- In4 O16 V4 -","4","0.25","","Touboul, M.; Toledano, P.","Structure du vanadate d'indium: In V O4","Acta Crystallographica B (24,1968-38,1982)","1980","36","","240","245","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106118","11.795","","11.795","","5.926","","90","","90","","120","","713.983","","","","","","","","","","","","","3","P 63 c m","P 6c -2","185","","K (Ni Cl3)","","- Cl3 K Ni -","- Cl3 K Ni -","- Cl18 K6 Ni6 -","6","0.5","","Visser, D.; Ijdo, D.J.W.; Verschoor, G.C.","The structure of K Ni Cl3 at room temperature","Acta Crystallographica B (24,1968-38,1982)","1980","36","","28","34","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106119","9.214","","9.214","","9.214","","90","","90","","90","","782.248","","","","","","","","","","","","","2","I -4 3 d","I -4bd 2c 3","220","","Eu4 As3","","- As3 Eu4 -","- As3 Eu4 -","- As12 Eu16 -","4","0.0833333","","Wang, Y.; Taylor, J.B.; Calvert, L.D.","The structures of Eu4 As3 and La4 Sb3","Acta Crystallographica B (24,1968-38,1982)","1980","36","","221","222","","","","","","","","","","","","","","","","","","","","","","has coordinates","143427","2020-10-21","18:00:00",""
"2106120","9.649","","9.649","","9.649","","90","","90","","90","","898.353","","","","","","","","","","","","","2","I -4 3 d","I -4bd 2c 3","220","","","","- La4 Sb3 -","- La4 Sb3 -","- La16 Sb12 -","4","0.0833333","","Wang, Y.; Calvert, L.D.; Taylor, J.B.","The structures of Eu4 As3 and La4 Sb3","Acta Crystallographica B (24,1968-38,1982)","1980","36","","221","222","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106121","4.629","","4.629","","18.098","","90","","90","","90","","387.797","","","","","","","","","","","","","2","I 4/m m m","-I 4 2","139","","","","- La2 Sb -","- La2 Sb -","- La8 Sb4 -","4","0.125","","Wang, Y.; Taylor, J.B.; Calvert, L.D.","Is there an oxygen atom in La2 Sb","Acta Crystallographica B (24,1968-38,1982)","1980","36","","220","221","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106122","6.327","","10.62","","12.804","","90","","90","","90","","860.336","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Eu3 Ta As3 O","","- As3 Eu3 O Ta -","- As3 Eu3 O Ta -","- As12 Eu12 O4 Ta4 -","4","0.5","","Wang, Y.; Calvert, L.D.; Smart, M.L.; Taylor, J.B.","Structure of trieuropium triarsenide - tantalum oxide (1:1)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","131","133","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106123","9.517","","16.067","","16.995","","90","","95.09","","90","","2588.45","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- Ga30.75 Mo6 -","- Ga30.74 Mo6 -","- Ga122.96 Mo24 -","4","1","","Yvon, K.","The crystal structure of Mo6 Ga31, a hypersymmetrical structure solved by direct methods","Acta Crystallographica B (24,1968-38,1982)","1974","30","","853","861","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106124","4.9689","","4.9689","","4.9689","","90","","90","","90","","122.682","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Mo3 Os -","- Mo3 Os -","- Mo6 Os2 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106125","5.1348","","5.1348","","5.1348","","90","","90","","90","","135.385","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Nb3 Os -","- Nb3 Os -","- Nb6 Os2 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106126","5.1524","","5.1524","","5.1524","","90","","90","","90","","136.782","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Nb3 Pt -","- Nb3.001 Pt0.999 -","- Nb6.002 Pt1.998 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106127","4.8254","","4.8254","","4.8254","","90","","90","","90","","112.357","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Pd V3 -","- Pd0.999 V3.001 -","- Pd1.998 V6.002 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106128","4.7852","","4.7852","","4.7852","","90","","90","","90","","109.572","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Rh V3 -","- Rh V3 -","- Rh2 V6 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106129","4.9682","","4.9682","","4.9682","","90","","90","","90","","122.63","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Ir Mo3 -","- Ir0.999 Mo3.001 -","- Ir1.998 Mo6.002 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106130","4.7876","","4.7876","","4.7876","","90","","90","","90","","109.737","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Ir V3 -","- Ir V3 -","- Ir2 V6 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106131","19.8042","","19.8042","","19.8042","","90","","90","","90","","7767.33","","","","","","","","","","","","","2","I -4 3 m","I -4 2 3","217","","","","- Cd5.1 Pt -","- Cd5.1 Pt -","- Cd326.4 Pt64 -","64","1.33333","","Arnberg, L.","The structures of the gamma-phases in the Pd-Cd and Pt-Cd systems","Acta Crystallographica B (24,1968-38,1982)","1980","36","","527","532","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106132","9.92","","9.92","","9.92","","90","","90","","90","","976.191","","","","","","","","","","","","","2","P -4 3 m","P -4 2 3","215","","","","- Cd5 Pt -","- Cd5 Pt -","- Cd40 Pt8 -","8","0.333333","","Arnberg, L.","The structures of the gamma-phases in the Pd-Cd and Pt-Cd systems","Acta Crystallographica B (24,1968-38,1982)","1980","36","","527","532","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106133","9.9415","","9.9415","","9.9415","","90","","90","","90","","982.552","","","","","","","","","","","","","2","P -4 3 m","P -4 2 3","215","","","","- Cd43 Pd8 -","- Cd43 Pd8 -","- Cd43 Pd8 -","1","0.0416667","","Arnberg, L.","The structures of the gamma-phases in the Pd-Cd and Pt-Cd systems","Acta Crystallographica B (24,1968-38,1982)","1980","36","","527","532","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106134","7.86","","6.52","","5.3","","90","","90","","90","","271.61","","","","","","","","","","","","","2","P m m m","-P 2 2","47","","","","- Cd2 Zr3 -","- Cd2 Zr3 -","- Cd2 Zr3 -","1","0.125","","Arunsingh; Dayal, B.","On the crystal structure of Cd-Zr intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1010","1011","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106135","4.4151","","4.4151","","4.307","","90","","90","","90","","83.957","","","","","","","","","","","","","2","P 4/m m m","-P 4 2","123","","","","- Cd3 Zr -","- Cd3 Zr -","- Cd3 Zr -","1","0.0625","","Arunsingh; Dayal, B.","On the crystal structure of Cd-Zr intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1010","1011","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106136","5.806","","5.806","","5.806","","90","","90","","90","","195.718","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","(Th C2)2.66","","- C4 Th4 -","- C4 Th4 -","- C4 Th4 -","1","0.00520833","","Bowman, A.L.; Krikorian, H.N.; Arnold, G.P.; Wallace, T.C.; Nereson, N.G.","The crystal structure of Th C2","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1121","1123","","","","","","","","","","","","","","","","","","","","","","has coordinates","144762","2020-10-21","18:00:00",""
"2106137","5.03","","5.03","","24.62","","90","","90","","120","","539.454","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Co7 Th2 -","- Co7 Th2 -","- Co28 Th8 -","4","0.166667","","Buschow, K.H.J.","The crystal structure of Th2 Co7","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1389","1392","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106138","5.03","","5.03","","4.09","","90","","90","","120","","89.617","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","","","- Cu5 Tb -","- Cu5 Tb -","- Cu5 Tb -","1","0.0416667","","Buschow, K.H.J.; van der Goot, A.S.","Composition and crystal structure of hexagonal Cu-rich rare earth-copper compounds","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1085","1088","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106139","5.005","","5.005","","4.097","","90","","90","","120","","88.88","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","","","- Cu5 Y -","- Cu5 Y -","- Cu5 Y -","1","0.0416667","","Buschow, K.H.J.; van der Goot, A.S.","Compositon abd crystal structure of hexagonal Cu-rich rare earth-copper compounds","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1085","1088","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106140","15.658","","6.2899","","7.2584","","90","","97.25","","90","","709.145","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- Dy5 Ru2 -","- Dy5 Ru2 -","- Dy20 Ru8 -","4","0.5","","Cenzual, K.; Palenzona, A.; Parthe, E.","Dy5 Ru2 and Y5 Ru2 with Mn5 C2-type structure","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1631","1634","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106141","5.18","","5.18","","7.67","","90","","90","","120","","178.232","","","","","","","","","","","","","4","P -3","-P 3","147","","Ca Zn2 (P O4)2","","- Ca O2 P2 Zn2 -","- Ca O2 P2 Zn2 -","- Ca O2 P2 Zn2 -","1","0.166667","","Czaya, R.","Dehydration and transformation phases of Scholzite Ca Zn2 (P O4)2 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","322","323","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106142","9.05","","9.05","","4.69","","90","","90","","90","","384.123","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- Cr2 Os -","- Cr2.0004 Os0.9996 -","- Cr20.004 Os9.996 -","10","0.625","","D'Alte da Veiga, L.M.; Costa, M.M.R.; de Almeida, M.J.M.; Andrade, L.R.; Matos Beja, A.","The ordering of the sigma-phases Cr2 Ru and Cr2 Os","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1750","1757","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106143","9.0635","","9.0635","","4.743","","90","","90","","90","","389.623","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- Cr2 Ru -","- Cr2 Ru -","- Cr20 Ru10 -","10","0.625","","D'Alte da Veiga, L.M.; Andrade, L.R.; Costa, M.M.R.; de Almeida, M.J.M.; Matos Beja, A.","The ordering of the sigma-phases Cr2 Ru and Cr2 Os","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1750","1757","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106144","4.882","","4.882","","3.501","","90","","90","","120","","72.263","","","","","","","","","","","","","2","P -3 m 1","-P 3 2""","164","","","","- Cd2 Y -","- Cd2 Y -","- Cd2 Y -","1","0.0833333","","Elmendorf, R.; Ryba, E.","A note on the structure of Y Cd2","Acta Crystallographica B (24,1968-38,1982)","1968","24","","462","463","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106145","10.395","","10.395","","10.746","","90","","90","","120","","1005.6","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Eu Mg5.2 -","- Eu Mg5.23 -","- Eu6 Mg31.38 -","6","0.25","","Erassme, J.; Lueken, H.","Strontium and europium polynuclear units in intermetallic compounds with magnesium. Structural refinements and relationships","Acta Crystallographica B (39,1983-)","1987","43","","244","250","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106146","10.465","","10.465","","28.166","","90","","90","","120","","2671.37","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Eu Mg13 Sr2 -","- Eu0.99 Mg13 Sr2.01 -","- Eu5.94 Mg78 Sr12.06 -","6","0.25","","Erassme, J.; Lueken, H.","Strontium and europium polynuclear units in intermetallic compounds with magnesium. Structural refinements and relationships","Acta Crystallographica B (39,1983-)","1987","43","","244","250","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106147","9.581","","9.581","","10.143","","90","","90","","120","","806.341","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","(Co Mo3 S4)3.25","","- Co4.86 Mo18 S24 -","- Co4.86 Mo18 S24 -","- Co4.86 Mo18 S24 -","1","0.0555556","","Guillevic, J.; Bars, O.; Grandjean, D.","Etude structurale de combinaisons sulfurees et seleniees du molybdene V. Structures cristallines de phases MX Mo3 S4 (M Ni, Co, Fe)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1338","1342","","","","","","","","","","","","","","","","","","","","","","has coordinates","145239","2020-10-21","18:00:00",""
"2106148","9.563","","9.563","","10.273","","90","","90","","120","","813.61","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","(Fe Mo3 S4)3.25","","- Fe3.96 Mo18 S24 -","- Fe3.96 Mo18 S24 -","- Fe3.96 Mo18 S24 -","1","0.0555556","","Guillevic, J.; Bars, O.; Grandjean, D.","Etude structurale de combinaisons sulfurees et seleniees du molybdene V. Structures cristallines de phases MX Mo3 S4 (M Ni, Co, Fe)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1338","1342","","","","","","","","","","","","","","","","","","","","","","has coordinates","145240","2020-10-21","18:00:00",""
"2106149","9.478","","9.478","","10.21","","90","","90","","120","","794.31","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","(Mo3 Ni S4)3.25","","- Mo18 Ni4.14 S24 -","- Mo18 Ni4.14 S24 -","- Mo18 Ni4.14 S24 -","1","0.0555556","","Guillevic, J.; Grandjean, D.; Bars, O.","Etude structurale de combinaisons sulfurees et seleniees du molybdene V. Structures cristallines de phases MX Mo3 S4 (M Ni, Co, Fe)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1338","1342","","","","","","","","","","","","","","","","","","","","","","has coordinates","145241","2020-10-21","18:00:00",""
"2106150","13.73","","13.73","","27.42","","90","","90","","90","","5169.02","","","","","","","","","","","","","3","I 41/a c d :1","I 4bw 2aw -1bw","142","","","","- Er4.32 Rh6 Sn18.68 -","- Er4.32 Rh6 Sn18.68 -","- Er34.56 Rh48 Sn149.44 -","8","0.25","","Hodeau, J.L.; Marezio, M.; Remeika, J.P.","The structure of (Er1-x Snx) Er4 Rh6 Sn4 Sn12 Sn2, a ternary reentrant superconductor","Acta Crystallographica B (39,1983-)","1984","40","","26","38","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106151","11.38","","12.996","","3.9155","","90","","90","","90","","579.081","","","","","","","","","","","","","5","F 2 2 2","F 2 2","22","","((Bi0.06 Sr0.46 Ca0.48)2 Cu2 O3)7","","- Bi0.84 Ca6.72 Cu8 O16 Sr6.44 -","- Bi0.84 Ca6.72 Cu8 O16 Sr6.44 -","- Bi0.84 Ca6.72 Cu8 O16 Sr6.44 -","1","0.0625","","Jensen, A.F.; Larsen, F.K.; Iversen, B.B.; Schultz, T.; Gao, Y.; Petricek, V.","Importance of the true satellite reflections in the analysis of modulated, composite crystal structures. I. A new refinement of (M2 Cu2 O3)7+d (Cu O2)10, M= Bi0.06 Sr0.46 Ca0.48","Acta Crystallographica B (39,1983-)","1997","53","","113","124","","","","","","","","","","","","","","","","","","","","","","has coordinates","145411","2020-10-21","18:00:00",""
"2106152","11.4712","","13.3765","","3.9316","","90","","90","","90","","603.282","","","","","","","","","","","","","4","F m m m","-F 2 2","69","","((Bi0.04 Sr0.96)2 Cu2 O3)4","","- Bi0.32 Cu4 O8 Sr7.68 -","- Bi0.32 Cu4 O12 Sr7.68 -","- Bi0.32 Cu4 O12 Sr7.68 -","1","0.03125","","Jensen, A.F.; Petricek, V.; Larsen, F.K.; McCarron, E.M.","Importance of the true satellite reflections in the analysis of modulated, composite crystal structures. II. The structur structure of (M2' Cu2 O3)7 (Cu O2)10, M'= Bi0.04 Sr0.96","Acta Crystallographica B (39,1983-)","1997","53","","113","124","","","","","","","","","","","","","","","","","","","","","","has coordinates","145412","2020-10-21","18:00:00",""
"2106153","4.8562","","4.8562","","4.0813","","90","","90","","120","","83.353","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","(Co17 Sm2)0.333","","- Co5.661 Sm0.666 -","- Co5.66 Sm0.67 -","- Co5.66 Sm0.67 -","1","0.0416667","","Khan, Y.","The crystal structure of R2 Co17 intermetallic compounds","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2502","2507","","","","","","","","","","","","","","","","","","","","","","has coordinates","145478","2020-10-21","18:00:00",""
"2106154","4.9275","","4.9275","","48.7434","","90","","90","","120","","1024.94","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Ce5 Co19 -","- Ce5 Co19 -","- Ce15 Co57 -","3","0.0833333","","Khan, Y.","The crystal structure of R5 Co19","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1533","1537","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106155","14.35","","4.271","","5.468","","90","","100.39","","90","","329.632","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","(Dy0.45 Gd0.55) Ni","","- Dy0.45 Gd0.55 Ni -","- Dy0.45 Gd0.55 Ni -","- Dy3.6 Gd4.4 Ni8 -","8","2","","Klepp, K.; Parthe, E.","Fe B - Cr B stacking variations of ternary rare earth-metal transition alloys in quasi-binary sections R1-x R'x Ni","Acta Crystallographica B (24,1968-38,1982)","1980","36","","774","782","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106156","10.071","","9.126","","6.724","","90.22","","82.84","","106.81","","586.631","","","","","","","","","","","","","2","P -1","-P 1","2","","","","- Cu7 In3 -","- Cu7 In3 -","- Cu28 In12 -","4","2","","Koster, A.S.; Wolff, L.R.; Visser, G.J.","Structure of copper-indium Cu7 In3","Acta Crystallographica B (24,1968-38,1982)","1980","36","","3094","3096","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106157","7.016","","7.545","","9.728","","90","","99.69","","90","","507.612","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","(Te4 O) (Cr2 O10)","","- Cr2 O11 Te4 -","- Cr2 O11 Te4 -","- Cr4 O22 Te8 -","2","0.5","","Meunier, G.; Frit, B.; Galy, J.","Cr2 Te4 O11: une structure a anions complexes (Cr2 O10)(14-)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","175","180","","","","","","","","","","","","","","","","","","","","","","has coordinates","145787","2020-10-21","18:00:00",""
"2106158","6.7","","4.398","","10.06","","90","","90","","90","","296.434","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Dy Zn3 -","- Dy Zn3 -","- Dy4 Zn12 -","4","0.5","","Michel, D.J.; Ryba, E.","The crystal structure of Ho Zn3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1267","1269","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106159","7.058","","7.286","","24.77","","90","","102.11","","90","","1245.44","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- Co5 Y8 -","- Co5 Y8 -","- Co20 Y32 -","4","1","","Moreau, D.; Parthe, E.; Paccard, D.","Y8Co5, a new monoclinic phase with Co centred trigonal prisms","Acta Crystallographica B (24,1968-38,1982)","1976","32","","496","500","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106160","7.436","","14.776","","7.626","","90","","90","","90","","837.902","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ce5 Ir4 -","- Ce5 Ir4 -","- Ce20 Ir16 -","4","0.5","","Moreau, J.M.; Paccard, D.; le Roy, J.","Cerium-iridium Ce5 Ir3 and Cd5 Ir4","Acta Crystallographica B (24,1968-38,1982)","1980","36","","912","914","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106161","6.057","","6.057","","6.057","","90","","90","","90","","222.215","","","","","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","(Cu0.25 Ga0.25 Zn0.5) Te","","- Cu0.25 Ga0.25 Te Zn0.5 -","- Cu0.25 Ga0.25 Te Zn0.5 -","- Cu Ga Te4 Zn2 -","4","0.0416667","","Parthe, E.; Yvon, K.; Deich, R.H.","The crystal structure of Cu2 Cd Ge S4 and other quaternary normal tetrahedral structure compounds","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1164","1174","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106162","5.475","","5.475","","5.475","","90","","90","","90","","164.117","","","","","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","(Cu0.25 In0.25 Zn0.5) S","","- Cu0.25 In0.25 S Zn0.5 -","- Cu0.25 In0.25 S Zn0.5 -","- Cu In S4 Zn2 -","4","0.0416667","","Parthe, E.; Yvon, K.; Deitch, R.H.","The crystal structure of Cu2 Cd Ge S4 and other quaternary normal tetrahedral structure componds","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1164","1174","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106163","5.733","","5.733","","5.733","","90","","90","","90","","188.428","","","","","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","(Cu0.25 In0.25 Zn0.5) Se","","- Cu0.25 In0.25 Se Zn0.5 -","- Cu0.25 In0.25 Se Zn0.5 -","- Cu In Se4 Zn2 -","4","0.0416667","","Parthe, E.; Yvon, K.; Deitch, R.H.","The crystal structure of Cu2 Cd Ge S4 and other quaternary normal tetrahedral structure componds","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1164","1174","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106164","6.83","","6.83","","3.547","","90","","90","","90","","165.464","","","","","","","","","","","","","2","P 4/m b m","-P 4 2ab","127","","","","- Co In3 -","- Co In3 -","- Co2 In6 -","2","0.125","","Stadelmaier, H.H.; Schoebel, J.D.; Jones, R.A.; Shumaker, C.A.","The crystal structure of stoichiometric Co In3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2926","2929","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106165","5.529","","47.75","","4.323","","90","","90","","90","","1141.31","","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3.02 Sn0.98 -","- Cu3.02 Sn0.98 -","- Cu60.4 Sn19.6 -","20","1.25","","Watanabe, Y.; Fujinaga, Y.; Iwasaki, H.","Lattice modulation in the long-period superstructure of Cu3 Sn","Acta Crystallographica B (39,1983-)","1983","39","","306","311","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106166","8.7968","","8.7968","","4.5585","","90","","90","","90","","352.754","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- Cr0.964 Fe1.036 -","- Cr0.969067 Fe1.0336 -","- Cr14.536 Fe15.504 -","15","0.9375","","Yakel, H.L.jr.","Atom distribution in sigma-phases. I. Fe and Cr distribution in a binary phase equilibrated at 1063, 1013 and 923 K","Acta Crystallographica B (39,1983-)","1983","39","","20","28","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106167","8.839","","8.839","","4.5973","","90","","90","","90","","359.177","","","","","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- Cr9.32 Fe15.52 Mn0.37 Mo2.21 Ni2.6 -","- Cr9.318 Fe15.518 Mn0.37 Mo2.206 Ni2.6 -","- Cr9.318 Fe15.518 Mn0.37 Mo2.206 Ni2.6 -","1","0.0625","","Yakel, H.L.jr.","Atom distributions in sigma-phases. II. Estimations of average site-occupation parameters in a sigme-phase containing Fe, Cr, Ni, Mo and Mn","Acta Crystallographica B (39,1983-)","1983","39","","28","33","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106168","30.56","","30.56","","30.56","","90","","90","","90","","28540.4","","","","","","","","","","","","","2","F d -3 m :1","F 4d 2 3 -1d","227","","","","- Cd1.89 Na1.11 -","- Cd1.88551 Na1.11449 -","- Cd739.12 Na436.88 -","392","2.04167","","Yang Qibin; Andersson, S.; Stenberg, L.","An alternative description of the structure of Na Cd2","Acta Crystallographica B (39,1983-)","1987","43","","14","16","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106169","4.681","","4.681","","4.681","","90","","90","","90","","102.569","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","Cr2.88 Ir1.12","","- Cr2.919 Ir1.081 -","- Cr2.919 Ir1.081 -","- Cr5.838 Ir2.162 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","146527","2020-10-21","18:00:00",""
"2106170","4.6842","","4.6842","","4.6842","","90","","90","","90","","102.779","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Cr3 Os -","- Cr3 Os -","- Cr6 Os2 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106171","4.7058","","4.7058","","4.7058","","90","","90","","90","","104.208","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","Cr3 (Cr0.16 Pt0.84)","","- Cr3.16 Pt0.84 -","- Cr3.16 Pt0.84 -","- Cr6.32 Pt1.68 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","146529","2020-10-21","18:00:00",""
"2106172","4.6768","","4.6768","","4.6768","","90","","90","","90","","102.293","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","","","- Cr3.14 Ru0.86 -","- Cr3.142 Ru0.858 -","- Cr6.284 Ru1.716 -","2","0.0416667","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106173","5.9","","5.9","","8.11","","90","","90","","120","","244.487","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","K2 (S O4)","","- K1.9996 O4 S0.5 -","- K1.9996 O4 S -","- K3.9992 O8 S2 -","2","0.0833333","","van den Berg, A.J.; Tuinstra, F.","The space group and structure of alpha-K2 S O4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3177","3181","","","","","","","","","","","","","","","","","","","","","","has coordinates","146535","2020-10-21","18:00:00",""
"2106174","7.37","","8.26","","3.19","","90","","110.3","","90","","182.133","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Li (O H) (H2 O)","","- H3 Li O2 -","- H3 Li O2 -","- H12 Li4 O8 -","4","0.5","","Alcock, N.W.","Refinement of the crystal structure of lithium hydroxide monohydrate","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1682","1683","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106175","19.07","","24.42","","10.915","","90","","90","","90","","5083","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","(N H4)10 (H2 W12 O42) (H2 O)10","","- H62 N10 O52 W12 -","- N10 O52 W12 -","- N40 O208 W48 -","4","0.5","","Allmann, R.","Die Struktur des Ammoniumparawolframates (N H4)10 (H2 W12 O42) (H2 O)10","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1393","1404","","","","","","","","","","","","","","","","","","","","","","has coordinates","146579","2020-10-21","18:00:00",""
"2106176","6.692","","11.04","","7.841","","90","","127.88","","90","","457.233","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(K (H2 P O3)) (H F)","","- F H3 K O3 P -","- F H3 K O3 P -","- F4 H12 K4 O12 P4 -","4","1","","Altenburg, H.; Mootz, D.","Die Wasserstoffbruecke vom Tyo F-H O. Die Kristallstruktur von K P H O2 (O H) (H F)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1982","1986","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106177","7.694","","11.916","","5.817","","102.3","","102.4","","105.9","","479.504","","","","","","","","","","","","","4","P -1","-P 1","2","","(Ni (H2 O)6) (N O3)2","","- H12 N2 Ni O12 -","- H12 N2 Ni O12 -","- H24 N4 Ni2 O24 -","2","1","","Bigoli, F.; Tiripicchio Camellini, M.; Tiripicchio, A.; Braibanti, A.","The crystal structures of nitrates of divalent hexaquocations. III. Hexaquonickel nitrate","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1427","1434","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106178","6.87","","5.08","","9.1","","90","","111.2","","90","","296.093","","","","","","","","","","","","","5","P 1 c 1","P -2yc","7","","Zn ((N2 H3) (C O2))2","","- C2 H6 N4 O4 Zn -","- C2 H6 N4 O4 Zn -","- C4 H12 N8 O8 Zn2 -","2","1","","Bigoli, F.; Braibanti, A.; Tiripicchio, A.; Tiripicchio Camellini, M.","Structures of Chelates of Hydrazinecaboxylic Acid. Bis(hydrazinecarboxylato-N,O)-zinc","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2453","2457","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106179","7.86","","7.86","","5.024","","90","","90","","90","","310.381","","","","","","","","","","","","","4","P -4 21 m","P -4 2ab","113","","Ca2 Mg (Si2 O7)","","- Ca2 Mg O7 Si2 -","- Ca2 Mg O7 Si2 -","- Ca4 Mg2 O14 Si4 -","2","0.25","","Bindi, L.; Chapuis, G.; Bonazzi, P.; Petricek, V.; Dusek, M.","Five-dimensional structure refinement of natural melilite, (Ca1.89 Sr0.01 Na0.08 K0.02) (Mg0.92 Al0.08) (Si1.98 Al0.02) O7","Acta Crystallographica B (39,1983-)","2001","57","","739","746","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106180","9.59","","9.426","","9.29","","90","","127.8","","90","","663.551","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Ca ((N2 H3) (C O2))2","","- C2 H6 Ca N4 O4 -","- C2 H6 Ca N4 O4 -","- C8 H24 Ca4 N16 O16 -","4","1","","Braibanti, A.; Lanfredi, A.M.M.; Pellinghelli, M.A.; Tiripicchio, A.","Crystal and molecular structure of anhydrous calcium hydrazinecarboxylate","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2448","2452","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106181","9.234","","9.234","","9.234","","90","","90","","90","","787.353","","","","","","","","","","","","","2","I -4 3 m","I -4 2 3","217","","V5 Al8","","- Al8 V5 -","- Al7.9999 V5.0001 -","- Al31.9996 V20.0004 -","4","0.0833333","","Brandon, J.K.; Pearson, W.B.; Stokhuyzen, R.; Riley, P.W.; Chieh, C.","gamma-brasses with R-cells","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1088","1095","","","","","","","","","","","","","","","","","","","","","","has coordinates","146748","2020-10-21","18:00:00",""
"2106182","15.293","","15.293","","10.449","","90","","90","","120","","2116.37","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","K7 (Th6 F31)","","- F31 K7 Th6 -","- F31 K7 Th6 -","- F93 K21 Th18 -","3","0.166667","","Brunton, G.","The crystal structure of K7 Th6 F31","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2290","2292","","","","","","","","","","","","","","","","","","","","","","has coordinates","146767","2020-10-21","18:00:00",""
"2106183","10.998","","21.259","","3.897","","90","","90","","96.3","","905.641","","","","","","","","","","","","","3","P 1 1 21/m","-P 2c","11","","In5 Tb3 S12","","- In5 S12 Tb3 -","- In5 S12 Tb3 -","- In10 S24 Tb6 -","2","0.5","","Carre, D.","Structure cristalline du sulfure d'indium et de terbium Tb3 In5 S12","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1163","1166","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106184","6.91","","6.627","","6.998","","96.34","","103.82","","88.33","","309.275","","","","","","","","","","","","","4","P 1","P 1","1","","Ca (H P O4)","","- Ca H O4 P -","- Ca H O4 P -","- Ca4 H4 O16 P4 -","4","4","","Catti, M.; Ferraris, G.; Filhol, A.","Hydrogen bonding in the crystalline state. Ca H P O4 (monetite) , P1- or P1? A novel neutron diffraction study","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1223","1229","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106185","23.255","","23.255","","23.255","","90","","90","","90","","12576.2","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","H3 (P Mo12 O40) (H2 O)6","","- H15 Mo12 O46 P -","- Mo12 O46 P -","- Mo96 O368 P8 -","8","0.0416667","","Clark, C.J.; Hall, D.","Dodecamolybdophosphoric acid circa 30-hydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1545","1547","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106186","5.828","","6.769","","21.69","","90","","90","","90","","855.665","","","","","","","","","","","","","5","P c 21 n","P -2n -2ac","33","","Cu3 (N O3) (O H)2 (P2 H3) (H2 O)","","- Cu3 H7 N O6 P2 -","- Cu3 N O6 P2 -","- Cu12 N4 O24 P8 -","4","1","","Declercq, J.P.; Piret, P.; Germain, G.","Composition et structure de la likasite, Cu3 P2 H3 (N O3) (O H)2 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1422","1427","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106187","10.871","","7.254","","6.14","","90","","91.88","","90","","483.929","","","","","","","","","","","","","3","C 1 2 1","C 2y","5","","Cr (P S4)","","- Cr P S4 -","- Cr P S4 -","- Cr4 P4 S16 -","4","1","","Diehl, R.; Carpentier, C.D.","The crystal structure of chromium thiophosphate, Cr P S4","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1399","1404","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106188","8.195","","8.195","","8.195","","90","","90","","90","","550.36","","","","","","","","","","","","","2","I m -3","-I 2 2 3","204","","Co As3","","- As3 Co -","- As3 Co -","- As24 Co8 -","8","0.166667","","Mandel, N.; Donohue, J.","The refinement of the crystal structure of skutterudite, Co As3","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2288","2289","","","","","","","","","","","","","","","","","","","","","","has coordinates","214433","2020-10-21","18:00:00",""
"2106189","11.03","","16.92","","9.64","","90","","149.4","","90","","915.811","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Na2 (Sb4 O7)","","- Na2 O7 Sb4 -","- Na2 O7 Sb4 -","- Na8 O28 Sb16 -","4","0.5","","Maraine, P.; Perez, G.","Structure cristalline de Na2 Sb4 O7 , etude comparative de l'influe de la paire non liee sur l'environnement de l'atome d'antimoine(III) dans quelques antimoniates(III) alcalins","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1158","1163","","","","","","","","","","","","","","","","","","","","","","has coordinates","146987","2020-10-21","18:00:00",""
"2106190","10.759","","10.759","","5.656","","90","","90","","90","","654.716","","","","","","","","","","","","","1","P 42 n m","P 4n -2n","102","","","","- U -","- U -","- U30 -","30","3.75","","Donohue, J.; Einspahr, H.","The structure of beta-uranium","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1740","1743","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106191","6.34","","8.068","","12.34","","90","","97.79","","90","","625.38","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(N H4)2 S O3 (H2 O)","","- H10 N2 O4 S -","- H10 N2 O4 S -","- H40 N8 O16 S4 -","4","1","","Durand, J.; Galigne, J.L.; le Cot, L.","Etudes structurales de (N H4)2 S O3 . H2 O et (N H4)2 P O3 F . H2 O . Role stereochimique de la paire libre de S-IV","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1414","1417","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106192","8.95","","8.95","","8.902","","90","","90","","120","","617.539","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","(U Zn10.4)3.4","","- U3.4 Zn35.36 -","- U3.38 Zn35.24 -","- U3.38 Zn35.24 -","1","0.0416667","","Mason, J.T.; Chiotti, P.","The Crystal Structure of U Zn12","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1789","1792","","","","","","","","","","","","","","","","","","","","","","has coordinates","147035","2020-10-21","18:00:00",""
"2106194","12.887","","27.28","","15.219","","90","","126.2","","90","","4317.52","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","Ca3 (P O4)2","","- Ca3 O8 P2 -","- Ca3 O8 P2 -","- Ca72 O192 P48 -","24","6","","Mathew, M.; Brown, W.E.; Schroeder, L.W.; Dickens, B.","The crystal structure of alpha-Ca3 (P O4)2","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1325","1333","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106195","5.835","","3.349","","12.082","","90","","90","","90","","236.099","","","","","","","","","","","","","4","C c m m","-C 2c 2c","63","","In (Fe0.23 Ti0.73) O2","","- Fe0.23 In O2 Ti0.73 -","- Fe0.23 In O2 Ti0.73 -","- Fe0.92 In4 O8 Ti2.92 -","4","0.25","","Michiue, Y.; Onoda, M.; Watanabe, M.; Brown, F.; Kimizuka, N.","Modulated structure of the pseudohexagonal In Fe1-x-4d Tix+3d O3+x/2 (x=0.61) composite crystal","Acta Crystallographica B (39,1983-)","2001","57","","458","465","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106196","5.835","","2.568","","12.082","","90","","90","","90","","181.04","","","","","","","","","","","","","1","C c m m","-C 2c 2c","63","","","","- O -","- O -","- O4 -","4","0.25","","Michiue, Y.; Onoda, M.; Kimizuka, N.; Watanabe, M.; Brown, F.","Modulated structure of the pseudohexagonal In Fe1-x-4d Tix+3d O3+x/2 (x=0.61) composite crystal","Acta Crystallographica B (39,1983-)","2001","57","","458","465","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106197","6.8673","","6.8673","","17.062","","90","","90","","120","","696.839","","","","","","","","","","","","","2","P 31","P 31","144","","","","- Fe7 S8 -","- Fe7 S8 -","- Fe21 S24 -","3","1","","Fleet, M.E.","The crystal structure of a pyrrhotite, (Fe7 S8)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1864","1867","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106198","6.557","","11.634","","9.464","","90","","90","","90","","721.953","","","","","","","","","","","","","3","P c c n","-P 2ab 2ac","56","","(H3 O)2 (H2 P2 O6)","","- H8 O8 P2 -","- H8 O8 P2 -","- H32 O32 P8 -","4","0.5","","Mootz, D.; Altenburg, H.","Kristallstrukturen von Saeurehydraten und Oxoniumsalzen. VI. Dioxonium-dihydrogenhypophosphat, (H3 O)2 (H2 P2 O6)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1520","1523","","","","","","","","","","","","","","","","","","","","","","has coordinates","147137","2020-10-21","18:00:00",""
"2106199","3.88","","3.88","","4.12","","90","","90","","90","","62.024","","","","","","","","","","","","","2","P 4/m b m","-P 4 2ab","127","","","","- Cs I -","- Cs I -","- Cs2 I2 -","2","0.125","","Morlin, Z.","Phase transformation of thin cesium iodide layers at low temperatures","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2493","2494","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106200","6.93","","11.86","","3.86","","90","","90","","90","","317.253","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","Na2 (Mn Cl4)","","- Cl4 Mn Na2 -","- Cl4 Mn Na2 -","- Cl8 Mn2 Na4 -","2","0.25","","Goodyear, J.; Ali, S.A.D.; Steigmann, G.A.","The crystal structure of Na2 Mn Cl4","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1672","1674","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106201","8.1924","","15.136","","5.5204","","90","","90.59","","90","","684.494","","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","(N H4) Fe (Cr O4)2","","- Cr2 Fe H4 N O8 -","- Cr2 Fe N O8 -","- Cr8 Fe4 N4 O32 -","4","2","","Gravereau, P.; Hardy, A.; Bonnin, A.","La serie M-I Fe (Cr O4)2 : structure cristalline de la variete alpha du chromate double de fer et d'ammonium N H4 Fe (Cr O4)2","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1362","1367","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106202","9.185","","9.326","","5.749","","90","","90","","90","","492.455","","","","","","","","","","","","","3","P n 21 a","P -2ac -2n","33","","P O Cl3","","- Cl3 O P -","- Cl3 O P -","- Cl12 O4 P4 -","4","1","","Olie, K.","The crystal structure of P O Cl3","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1459","1460","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106203","4.24","","4.24","","47.845","","90","","90","","120","","744.902","","","","","","","","","","","","","2","P 3 m 1","P 3 -2""","156","","","","- Cd I2 -","- Cd I2 -","- Cd7 I14 -","7","1.16667","","Gulzari, L.; Chadha, G.K.; Trigunayat, G.C.","Crystal structures of six new polytypes of cadmium iodide","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2293","2298","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106204","4.24","","4.24","","54.68","","90","","90","","120","","851.316","","","","","","","","","","","","","2","P 3 m 1","P 3 -2""","156","","","","- Cd I2 -","- Cd I2 -","- Cd8 I16 -","8","1.33333","","Gulzari, L.; Chadha, G.K.; Trigunayat, G.C.","Crystal structures of six new polytypes of cadmium iodide","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2293","2298","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106205","4.24","","4.24","","68.35","","90","","90","","120","","1064.15","","","","","","","","","","","","","2","P 3 m 1","P 3 -2""","156","","","","- Cd I2 -","- Cd I2 -","- Cd10 I20 -","10","1.66667","","Gulzari, L.; Chadha, G.K.; Trigunayat, G.C.","Crystal structures of six new polytypes of cadmium iodide","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2293","2298","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106206","8.171","","12.815","","14.035","","90","","90","","90","","1469.62","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","S6 (N H)2","","- H2 N2 S6 -","- H2 N2 S6 -","- H16 N16 S48 -","8","1","","Postma, H.J.; van Bolhuis, F.; Vos, A.","The molecular and crystal structure of cyclohexasulphur-1,3-diimide, S6 (N H)2 isomer III","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2480","2486","","","","","","","","","","","","","","","","","","","","","","has coordinates","147419","2020-10-21","18:00:00",""
"2106207","6.66","","8.629","","6.411","","90","","103.7","","90","","357.952","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","Na2 Zn Si3 O8","","- Na2 O8 Si3 Zn -","- Na2 O8 Si3 Zn -","- Na4 O16 Si6 Zn2 -","2","1","","Hesse, K.F.; Liebau, F.; Boehm, H.; Ribbe, P.H.; Phillips, M.W.","Disodium zincosilicate, Na2 Zn Si3 O8","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1333","1337","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106208","9.43","","4.063","","18.378","","90","","109.34","","90","","664.402","","","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- In6 Se7 -","- In6 Se7 -","- In12 Se14 -","2","1","","Hogg, J.H.C.","The crystal structure of In6 Se7","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1630","1634","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106209","5.1286","","5.1286","","13.839","","90","","90","","120","","315.234","","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Ti1.886 O3","","- O3 Ti1.886 -","- O3 Ti1.886 -","- O18 Ti11.316 -","6","0.166667","","Rice, C.E.; Robinson, W.R.","High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1342","1348","","","","","","","","","","","","","","","","","","","","","","has coordinates","147527","2020-10-21","18:00:00",""
"2106210","5.1417","","5.1417","","13.731","","90","","90","","120","","314.374","","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","Ti1.850 O3","","- O3 Ti1.85 -","- O3 Ti1.85 -","- O18 Ti11.1 -","6","0.166667","","Rice, C.E.; Robinson, W.R.","High-temperature crystal chemistry of Ti2 O3 : structural changes accompanying the semiconductor-metal transition","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1342","1348","","","","","","","","","","","","","","","","","","","","","","has coordinates","147529","2020-10-21","18:00:00",""
"2106211","11.064","","12.104","","7.134","","90","","95.704","","90","","950.645","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(N H4)3 Ce F7 (H2 O)","","- Ce F7 H14 N3 O -","- Ce F7 H14 N3 O -","- Ce4 F28 H56 N12 O4 -","4","1","","Ryan, R.R.; Penneman, R.A.","The Crystal Structure of Ammonium Heptafluorocerate(IV) Monohydrate, Hydrogen Bonding to the Dimer Ce2 F14(6-)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1939","1943","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106212","9.709","","9.709","","19.343","","90","","90","","120","","1579.08","","","","","","","","","","","","","6","P 61","P 61","169","","Cs2 (Pt (C N)4) (H2 O)","","- C4 H2 Cs2 N4 O Pt -","- C4 H2 Cs2 N4 O Pt -","- C24 H12 Cs12 N24 O6 Pt6 -","6","1","","Johnson, P.L.; Koch, T.R.; Williams, J.M.","Structural studies of precursor and partially oxidized conducting complexes. VI. A neutron diffraction study of dicesium tetracyano-platinate(II) monohydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1293","1295","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106213","11.034","","17.569","","5.024","","90","","90","","90","","973.934","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- Cu3.85 Mo3 O12 -","- Cu3.85 Mo3 O12 -","- Cu15.4 Mo12 O48 -","4","1","","Katz, L.; Kasenally, A.; Kihlborg, L.","The Crystal Structure of the Reduced Copper Molybdate, Cu4-x Mo3 O12 (x=.15)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2071","2077","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106214","7.659","","14.613","","6.875","","90","","90","","90","","769.457","","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- Cu3 Mo2 O9 -","- Cu3 Mo2 O9 -","- Cu12 Mo8 O36 -","4","1","","Kihlborg, L.; Norrestam, R.; Olivecrona, B.","The crystal structure of Cu3 Mo2 O9","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2066","2070","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106215","5.6438","","6.2867","","9.9372","","90","","90","","90","","352.581","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","(U O2) (O H)2","","- H2 O4 U -","- H2 O4 U -","- H8 O16 U4 -","4","0.5","","Taylor, J.C.; Hurst, H.J.","The hydrogen atom locations in the alpha and beta forms of uranyl hydroxide","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2018","2022","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106216","9.467","","9.938","","6.192","","90","","90","","90","","582.562","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","P O Br3","","- Br3 O P -","- Br3 O P -","- Br12 O4 P4 -","4","0.5","","Templeton, L.K.; Templeton, D.H.","The crystal structure of P O Br3. Space group and refinement by least squares","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1678","1679","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106217","15.482","","15.482","","15.482","","90","","90","","90","","3710.92","","","","","","","","","","","","","2","I m -3","-I 2 2 3","204","","Y Cd6","","- Cd6 Y -","- Cd5.99767 Y -","- Cd143.944 Y24 -","24","0.5","","Larson, A.C.; Cromer, D.T.","The crystal structure of Y Cd6","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1875","1879","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106218","5.941","","21.57","","7.525","","90","","103.55","","90","","937.468","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Na2 (S2 O3) (H2 O)5","","- H10 Na2 O8 S2 -","- H10 Na2 O8 S2 -","- H40 Na8 O32 S8 -","4","1","","Uraz, A.A.; Armagan, N.","An X-ray diffraction study of sodium thiosulphate pentahydrate, Na2 S2 O3 . (H2 O)5","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1396","1399","","","","","","","","","","","","","","","","","","","","","","has coordinates","148122","2020-10-21","18:00:00",""
"2106219","8.7144","","8.7144","","21.3452","","90","","90","","120","","1403.8","","","","","","","","","","","","","2","P -3 c 1","-P 3 2""c","165","","","","- Li Te3 -","- Li Te3 -","- Li12 Te36 -","12","1","","Valentine, D.Y.; Cavin, O.B.; Yakel, H.L.jr.","On the crystal structure of Li Te3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1389","1396","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106220","6.707","","4.12","","8.025","","90","","90","","90","","221.754","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Na2 S -","- Na2 S -","- Na8 S4 -","4","0.5","","Vegas, A.; Grzechnik, A.; Syassen, K.; Hanfland, M.; Loa, I.; Jansen, M.","Reversible phase transitions in Na2 S under pressure: a comparison with the cation array in Na2 S O4","Acta Crystallographica B (39,1983-)","2001","57","","151","156","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106221","4.4269","","4.4269","","5.815","","90","","90","","120","","98.692","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Na2 S -","- Na2 S -","- Na4 S2 -","2","0.0833333","","Vegas, A.; Grzechnik, A.; Jansen, M.; Hanfland, M.; Loa, I.; Syassen, K.","Reversible phase transitions in Na2 S under pressure: a comparison with the cation array in Na2 S O4","Acta Crystallographica B (39,1983-)","2001","57","","151","156","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106222","11.81","","9.054","","8.911","","118.88","","109.89","","89.42","","770.683","","","","","","","","","","","","","5","P -1","-P 1","2","","Cs3 Cu2 Cl7 (H2 O)2","","- Cl7 Cs3 Cu2 H4 O2 -","- Cl7 Cs3 Cu2 H4 O2 -","- Cl14 Cs6 Cu4 H8 O4 -","2","1","","Vogt, W.; Haas, H.","Kristallstruktur und Kernmagnetische Resonanz von Cs3 Cu2 Cl7 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1528","1532","","","","","","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2106223","11.43","","5.96","","6.34","","90","","102.1","","90","","422.303","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","Na2 Si O3 (H2 O)6","","- H12 Na2 O9 Si -","- H12 Na2 O9 Si -","- H24 Na4 O18 Si2 -","2","1","","Williams, P.P.; Dent Glasser, L.S.","Sodium Silicate Hydrates. IV. Location of Hydrogen Atoms in (Na2 O) (Si O2) (H2 O)6 by Neutron Diffraction","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2269","2275","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106224","12.273","","13.646","","12.777","","90","","90","","90","","2139.86","","","","","","","","","","","","","4","C m c a","-C 2ac 2","64","","Cu3 (C N)4 (N H3)3","","- C4 H9 Cu3 N7 -","- C4 Cu3 N7.01 -","- C32 Cu24 N56.08 -","8","","","Williams, R.J.; Cromer, D.T.; Larson, A.C.","The Crystal Structure of a Mixed Valence Copper Cyanide Complex, Cu3 (N H3)3 (C N)4","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1701","1706","","","","","","","","","","","","","","","","","","","","","","has coordinates","148229","2020-10-21","18:00:00",""
"2106225","6.70717","","6.70717","","6.70717","","90","","90","","90","","301.73","","","","","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","Na Br O3","","- Br Na O3 -","- Br Na O3 -","- Br4 Na4 O12 -","4","0.333333","","Abrahams, S.C.; Bernstein, J.L.","Remeasurement of optically active NaClO3 and NaBrO3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3601","3604","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106226","9.224","","15.805","","6.747","","90","","90","","90","","983.614","","","","","","","","","","","","","4","A e a 2","A 2 -2ab","41","","Na2 C O3 (H2 O2)1.5","","- C H3 Na2 O6 -","- C Na2 O6 -","- C8 Na16 O48 -","8","1","","Adams, J.M.; Pritchard, R.G.","The crystal structure of sodium percarbonate: An unusual layered solid","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3650","3653","","","","","","","","","","","","","","","","","","","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2106227","5.789","","11.55","","11.666","","90","","90","","90","","780.023","","","","","","","","","","","","","4","P b c n","-P 2n 2ab","60","","(U O2) (N H2 O)2 (H2 O)3","","- H10 N2 O7 U -","- H10 N2 O7 U -","- H40 N8 O28 U4 -","4","0.5","","Adrian, H.W.W.; van Tets, A.","A low temperature neutron and X-ray diffraction study of U O2 (N H2 O)2 (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2997","3000","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106228","6.287","","6","","5.634","","96.2","","90.8","","105.1","","203.791","","","","","","","","","","","","","4","P -1","-P 1","2","","U O2 (N H2 O)2 (H2 O)4","","- H12 N2 O8 U -","- H12 N2 O8 U -","- H12 N2 O8 U -","1","0.5","","Adrian, H.W.W.; van Tets, A.","A low temperature neutron diffraction study of alpha-U-O2 (N H2 O)2 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","88","90","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106229","11.109","","12.41","","6.487","","90","","90","","90","","894.315","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","U O2 (N H2 O)2 (N H2 O H)2 (H2 O)2","","- H14 N4 O8 U -","- H14 N4 O8 U -","- H56 N16 O32 U4 -","4","0.5","","Adrian, H. W. W.; van Tets, A.","Bis(hydroxylamido)bis(hydroxylamine)dioxouranium(VI) dihydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","2","652","653","10.1107/S0567740878003702","","","","","","","","","","","","","","","","","","","","","has coordinates","189213","2020-10-21","18:00:00",""
"2106230","12.99","","12.34","","7.19","","90","","90","","90","","1152.53","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Ba (Al O (O H)2)2","","- Al2 Ba H4 O6 -","- Al2 Ba O6 -","- Al16 Ba8 O48 -","8","1","","Ahmed, A.H.M.; Dent Glasser, L.S.","Barium Aluminate Hydrates. III. The Crystal Structure of alpha- Ba (Al O (O H)2)2","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1686","1690","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106231","6.704","","5.758","","6.179","","90.07","","98.42","","109.6","","221.953","","","","","","","","","","","","","4","P -1","-P 1","2","","Ba2 (Al2 (O H)10)","","- Al2 Ba2 H10 O10 -","- Al2 Ba2 H10 O10 -","- Al2 Ba2 H10 O10 -","1","0.5","","Ahmed, A.H.M.; Dent Glasser, L.S.","Barium aluminate hydrates. II. The crystal structure of Ba2 (Al2 (O H)10)","Acta Crystallographica B (24,1968-38,1982)","1970","26","","867","871","","","","","","","","","","","","","","","","","","","","","","has coordinates","199471","2020-10-21","18:00:00",""
"2106232","7.622","","7.622","","7.315","","90","","90","","90","","424.964","","","","","","","","","","","","","4","I -4 2 d","I -4 2bw","122","","Rb (H2 P O4)","","- H2 O4 P Rb -","- H2 O4 P Rb -","- H8 O16 P4 Rb4 -","4","0.25","","Al Kraghouli, A.R.; Abdul-Wahab, B.; Sequeira, A.; Ajaj, E.","A precision neutron diffraction study of tetragonal Rb H2 P O4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1040","1042","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106233","9.2634","","8.6722","","11.0195","","90","","101.6","","90","","867.16","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","K2 (U F2 O2) (S O4) H2 O","","- F2 H2 K2 O7 S U -","- F2 K2 O7 S U -","- F8 K8 O28 S4 U4 -","4","1","","Alcock, N.W.; Roberts, M.M.; Chakravorti, M.C.","Structure of Potassium catena-di-mue-fluoro-difluorotetraoxodi-mue-sulfato- diuranate(VI) hydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","687","690","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106234","9.811","","8.88","","5.139","","90","","90","","90","","447.718","","","","","","","","","","","","","5","P n a 21","P 2c -2n","33","","Li (N2 H5) Be F4","","- Be F4 H5 Li N2 -","- Be F4 H5 Li N2 -","- Be4 F16 H20 Li4 N8 -","4","1","","Anderson, M.R.; Brown, I.D.; Vilminot, S.","Crystal data for Li (N2 H5) Be F4 and Li (N2 H5) S O4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2625","2628","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106235","10.989","","10.989","","34.63","","90","","90","","120","","3621.59","","","","","","","","","","","","","5","R -3 :H","-R 3","148","","La2 Mg3 (N O3)12 (H2 O)24","","- H48 La2 Mg3 N12 O60 -","- H48 La2 Mg3 N12 O60 -","- H144 La6 Mg9 N36 O180 -","3","0.166667","","Anderson, M.R.; Jenkin, G.T.; White, J.W.","A neutron diffraction study of lanthanum magnesium nitrate La2 Mg3 (N O3)12 (H2 O)24","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3933","3936","","","","","","","","","","","","","","","","","","","","","","has coordinates","148383","2020-10-21","18:00:00",""
"2106236","10.838","","9.317","","11.564","","90","","108.9","","90","","1104.75","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Hg6 O4 Cl4","","- Cl4 Hg6 O4 -","- Cl4 Hg6 O4 -","- Cl16 Hg24 O16 -","4","1","","Aurivillius, K.; Stalhandske, C.","The crystal structure of Hg6 O4 Cl4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","79","83","","","","","","","","","","","","","","","","","","","","","","has coordinates","148403","2020-10-21","18:00:00",""
"2106237","8.222","","13.821","","8.317","","90","","102.53","","90","","922.603","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Tl U F5","","- F5 Tl U -","- F5 Tl U -","- F40 Tl8 U8 -","8","2","","Avignant, D.; Mansouri, I.; Sabatier, R.; Cousseins, J.C.","Structure du Fluorure de Thallium(I) et d'Uranium(IV)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","664","666","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106238","5.856","","17.47","","5.582","","90","","90","","90","","571.063","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Cd (I O3)2","","- Cd I2 O6 -","- Cd I2 O6 -","- Cd4 I8 O24 -","4","1","","Bach, H.; Kueppers, H.","Cadmium diiodate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","263","265","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106239","8.311","","15.221","","6.22","","90","","105.85","","90","","756.925","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","Cr2 P6 O18","","- Cr2 O18 P6 -","- Cr2 O18 P6 -","- Cr4 O36 P12 -","2","0.5","","Bagieu-Beucher, M.; Guitel, J.C.","Structure cristalline de l'hexametaphosphate de chrome. Cr2 P6 O18","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2529","2533","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106240","8.014","","8.147","","12.761","","90","","90","","90","","833.166","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Ca (Cr O4) (H2 O)","","- Ca Cr H2 O5 -","- Ca Cr H2 O5 -","- Ca8 Cr8 H16 O40 -","8","1","","Bars, O.; le Marouille, J.Y.; Grandjean, D.","Etude de chromates, molybdates et tungstates hydrates. II. Etude structurale de Ca Cr O4 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3751","3755","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106241","14.3","","9.881","","6.267","","90","","90","","90","","885.516","","","","","","","","","","","","","5","P m m a","-P 2a 2a","51","","H4 W (C N)8 (H2 O)6","","- C8 H16 N8 O6 W -","- C8 N8 O6 W -","- C16 N16 O12 W2 -","2","0.25","","Basson, S.S.; Bok, L.D.C.; Leipoldt, J.G.","The Square Antiprismatic Configuration for the Octacyanotungstate(IV) Ion. The Crystal Structure of H4 W (C N)8 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1209","1216","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106242","10.06","","12.715","","4.24","","90","","90","","90","","542.351","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","S3 (C N)2","","- C2 N2 S3 -","- C2 N2 S3 -","- C8 N8 S12 -","4","0.5","","Bats, J.W.","A refinement of dicyanotrisulfane at 100 K","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2264","2266","","","","","","","","","","","","","","","","","","","","","","has coordinates","148463","2020-10-21","18:00:00",""
"2106243","7.015","","5.484","","5.26","","90","","89.97","","90","","202.354","","","","","","","","","","","","","4","P 1 n 1","P -2yac","7","","Mg Na2 (Si O4)","","- Mg Na2 O4 Si -","- Mg Na2 O4 Si -","- Mg2 Na4 O8 Si2 -","2","1","","Baur, W.H.; Shannon, R.D.; Ohta, T.","Structure of magnesium disodium silicate Na2 Mg Si O4 and ionic conductivity in tetrahedral structures","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1483","1491","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106244","6.308","","6.308","","3.6","","90","","90","","120","","124.056","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Tb (O H)3","","- H3 O3 Tb -","- H3 O3 Tb -","- H6 O6 Tb2 -","2","0.166667","","Beall, G.W.; Milligan, W.O.; Korp, J.D.; Bernal, I.","The structure of terbium trihydroxide, Tb (O H)3, by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3134","3136","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106245","8.61","","5.445","","10.89","","90","","90","","90","","510.539","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Zr (S O4)2","","- O8 S2 Zr -","- O8 S2 Zr -","- O32 S8 Zr4 -","4","0.5","","Bear, I.J.; Mumme, W.G.","The crystal chemistry of zirconium sulphates. VI. The structure of alpha - Zr (S O4)2","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1140","1145","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106246","7.32","","8.54","","11.82","","90","","106","","90","","710.278","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Zr (S O4)2 (H2 O)","","- H2 O9 S2 Zr -","- O9 S2 Zr -","- O36 S8 Zr4 -","4","1","","Bear, I.J.; Mumme, W.G.","The crystal chemistry of zirconium sulphates. The structure of alpha-Zr (S O4)2 H2 O","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1131","1140","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106247","7.89","","5.21","","8.96","","95.2","","99.8","","109.2","","338.475","","","","","","","","","","","","","4","P -1","-P 1","2","","Zr (S O4)2 (H2 O)","","- H2 O9 S2 Zr -","- O9 S2 Zr -","- O18 S4 Zr2 -","2","1","","Bear, I.J.; Mumme, W.G.","The crystal chemistry of zirconium sulphates. IV. The structure of the gamma-monohydrate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1125","1131","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106248","3.8937","","3.8937","","12.3371","","90","","90","","90","","187.042","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","U2 Sb N2","","- N2 Sb U2 -","- N2 Sb U2 -","- N4 Sb2 U4 -","2","0.0625","","Benz, R.; Zachariasen, W.H.","Crystal structure of the compounds U2 N2 X and Th2 N2 X with X=Sb, Te, and Bi","Acta Crystallographica B (24,1968-38,1982)","1970","26","","823","827","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106249","3.9631","","3.9631","","12.561","","90","","90","","90","","197.285","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","U2 Te N2","","- N2 Te U2 -","- N2 Te U2 -","- N4 Te2 U4 -","2","0.0625","","Benz, R.; Zachariasen, W.H.","Crystal structure of the compounds U2 N2 X and Th2 N2 X with X=Sb, Te, and Bi","Acta Crystallographica B (24,1968-38,1982)","1970","26","","823","827","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106250","3.9292","","3.9292","","12.548","","90","","90","","90","","193.724","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","U2 Bi N2","","- Bi N2 U2 -","- Bi N2 U2 -","- Bi2 N4 U4 -","2","0.0625","","Benz, R.; Zachariasen, W.H.","Crystal structure of the compounds U2 N2 X and Th2 N2 X with X=Sb, Te, and Bi","Acta Crystallographica B (24,1968-38,1982)","1970","26","","823","827","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106251","4.049","","4.049","","13.57","","90","","90","","90","","222.472","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Th2 N2 Sb","","- N2 Sb Th2 -","- N2 Sb Th2 -","- N4 Sb2 Th4 -","2","0.0625","","Benz, R.; Zachariasen, W.H.","Crystal structure of the compounds U2 N2 X and Th2 N2 X with X=Sb, Te, and Bi","Acta Crystallographica B (24,1968-38,1982)","1970","26","","823","827","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106252","4.0939","","4.0939","","13.014","","90","","90","","90","","218.115","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Th2 Te N2","","- N2 Te Th2 -","- N2 Te Th2 -","- N4 Te2 Th4 -","2","0.0625","","Benz, R.; Zachariasen, W.H.","Crystal structure of the compounds U2 N2 X and Th2 N2 X with X= Sb, Te, and Bi","Acta Crystallographica B (24,1968-38,1982)","1970","26","","823","827","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106253","4.075","","4.075","","13.62","","90","","90","","90","","226.169","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Th2 Bi N2","","- Bi N2 Th2 -","- Bi N2 Th2 -","- Bi2 N4 Th4 -","2","0.0625","","Benz, R.; Zachariasen, W.H.","Crystal structure of the compounds U2 N2 X and Th2 N2 X with X=Sb, Te, and Bi","Acta Crystallographica B (24,1968-38,1982)","1970","26","","823","827","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106254","6.612","","6.612","","6.612","","62.27","","62.27","","62.27","","214.759","","","","","","","","","","","","","4","R -3 :R","-P 3*","148","","(N H4) (Sn F3)","","- F3 H4 N Sn -","- F3 H4 N Sn -","- F6 H8 N2 Sn2 -","2","0.333333","","Bergerhoff, G.; Namgung, H.","Ammonium-trifluorostannat(II)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","699","700","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106255","5.18","","9.886","","10.625","","90","","116.9","","90","","485.228","","","","","","","","","","","","","4","P 1 c 1","P -2yc","7","","(Mg (H2 O)6) H3 I O6","","- H15 I Mg O12 -","- I Mg O12 -","- I2 Mg2 O24 -","2","1","","Bigoli, F.; Manotti Lanfredi, A.M.; Tiripicchio Camellini, M.; Tiripicchio, A.","Crystal and molecular structure of hexaquomagnesium trihydrogenhexaoxoiodate(VII)","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1075","1079","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106256","4.73","","6.33","","14.71","","90","","90.1","","90","","440.43","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Si P2 O7","","- O7 P2 Si -","- O7 P2 Si -","- O28 P8 Si4 -","4","1","","Bissert, G.; Liebau, F.","Die Kristallstruktur von monoklinem Siliziumphosphat Si P2 O7 (AIII): Eine Phase mit (Si O6)-Oktaedern","Acta Crystallographica B (24,1968-38,1982)","1970","26","","233","239","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106257","13.27","","7.614","","7.445","","90","","105.77","","90","","723.913","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Cu Cr2 O7 (H2 O)2","","- Cr2 Cu H4 O9 -","- Cr2 Cu H4 O9 -","- Cr8 Cu4 H16 O36 -","4","1","","Blum, D.; Guitel, J.C.","Structure du Dichromate de Cuivre(II) Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","667","669","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106258","6.126","","16.13","","17.42","","90","","94.75","","90","","1715.4","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Na3 W (C N)8 (H2 O)4","","- C8 H8 N8 Na3 O4 W -","- C8 H8 N8 Na3 O4 W -","- C32 H32 N32 Na12 O16 W4 -","4","1","","Bok, L.D.C.; Leipoldt, J.G.; Basson, S.S.","A second configuration for the octacyanide group. The crystal structure of Na3 W (C N)8 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1970","26","","684","692","","","","","","","","","","","","","","","","","","","","","","has coordinates","199684","2020-10-21","18:00:00",""
"2106259","21.41","","6.552","","10.68","","90","","90","","122.28","","1266.63","","","","","","","","","","","","","3","B 1 1 2/m","-B 2","12","","Zn4 (P2 S6)3","","- P6 S18 Zn4 -","- P6 S18 Zn4 -","- P12 S36 Zn8 -","2","0.25","","Bouchetiere, M.; Toffoli, P.; Khodadad, P.; Rodier, N.","Structure cristalline de Zn4 (P2 S6)3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","384","387","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106260","5.957","","14.38","","9.715","","90","","120.8","","90","","714.829","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Cd (H3 I O6) (H2 O)3","","- Cd H9 I O9 -","- Cd I O9 -","- Cd4 I4 O36 -","4","1","","Braibanti, A.; Bigoli, F.; Tiripicchio, A.; Pellinghelli, M.A.","Crystal and molecular structure of cadmium trihydrogenhexaoxoiodate(VII) trihydrate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1069","1074","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106261","8.959","","8.959","","8.959","","74.7","","74.7","","74.7","","654.27","","","","","","","","","","","","","2","R -3 :R","-P 3*","148","","","","- Mn0.83 Si0.11 -","- Mn0.832075 Si0.109113 -","- Mn44.1 Si5.783 -","53","8.83333","","Brink-Shoemaker, C.; Shoemaker, D.P.","Refinement of an R phase, Mn85.5 Si14.5","Acta Crystallographica B (24,1968-38,1982)","1978","34","","701","705","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106262","7.603","","5.304","","5.2","","111.66","","90.19","","82.56","","193.024","","","","","","","","","","","","","3","P -1","-P 1","2","","Cu5 O2 (P O4)2","","- Cu5 O10 P2 -","- Cu5 O10 P2 -","- Cu5 O10 P2 -","1","0.5","","Brunel-Lauegt, M.; Guitel, J.C.","Structure cristalline de Cu5 O2 (P O4)2","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3465","3468","","","","","","","","","","","","","","","","","","","","","","has coordinates","148596","2020-10-21","18:00:00",""
"2106263","8.7021","","11.4769","","7.035","","90","","90","","90","","702.607","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","K U2 F9","","- F9 K U2 -","- F9 K U2 -","- F36 K4 U8 -","4","0.5","","Brunton, G.","The crystal structure of K U2 F9","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1919","1921","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106264","12.748","","12.748","","7.841","","90","","90","","120","","1103.54","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","Fe (S O3)","","- Fe O3 S -","- Fe O3 S -","- Fe18 O54 S18 -","18","1","","Bugli, G.","Structure cristalline du sulfite de fer(II) anhydre Fe S O3","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1297","1300","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106265","13.767","","9.787","","7.059","","90","","90","","90","","951.113","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","(N H4)2 (Rh Cl5 (H2 O))","","- Cl5 H10 N2 O Rh -","- Cl5 H10 N2 O Rh -","- Cl20 H40 N8 O4 Rh4 -","4","0.5","","Bugli, G.; Potvin, C.","Structure de l'aquapentachlororhodate(III) d'ammonium","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1394","1396","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106266","7.382","","7.382","","4.214","","90","","90","","120","","198.872","","","","","","","","","","","","","2","P 63/m","-P 6c","176","","","","- Am Cl3 -","- Am Cl3 -","- Am2 Cl6 -","2","0.166667","","Burns, J.H.; Peterson, J.R.","Refinement of the crystal structure of Am Cl3","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1885","1887","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106267","9.475","","13.101","","17.537","","90","","120.28","","90","","1879.91","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Br2 Ge (W (C O)5)2)","","- C10 Br2 Ge O10 W2 -","- C10 Br2 Ge O10 W2 -","- C40 Br8 Ge4 O40 W8 -","4","1","","Burschka, C.; Stroppel, K.; Jutzi, P.","Die Struktur von mue-Dibromgermandiyl-bis(Pentacarbonyl Wolfram) (W-W)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1397","1399","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106268","8.481","","13.142","","14.444","","90","","115.48","","90","","1453.3","","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","Sr Ga2 Si2 O8","","- Ga2 O8 Si2 Sr -","- Ga2 O8 Si2 Sr -","- Ga16 O64 Si16 Sr8 -","8","1","","Calleri, M.; Gazzoni, G.","Structures of (Sr, Ba) ((Al, Ga)2 (Si, Ge)2 O8). I. The crystal structures of the synthetic feldspars Sr Ga2 Si2 O8 and Ba Ga2 Si2 O8","Acta Crystallographica B (24,1968-38,1982)","1975","31","","560","568","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106269","8.727","","13.24","","14.608","","90","","115","","90","","1529.75","","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","Ba Ga2 Si2 O8","","- Ba Ga2 O8 Si2 -","- Ba Ga2 O8 Si2 -","- Ba8 Ga16 O64 Si16 -","8","1","","Calleri, M.; Gazzoni, G.","Structures of (Sr,Ba)((Al,Ga)2 (Si,Ge)2 O8). I. The crystal structures of the synthetic feldspars Sr Ga2 Si2 O8 and Ba Ga2 Si2 O8","Acta Crystallographica B (24,1968-38,1982)","1975","31","","560","568","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106270","8.799","","13.371","","14.727","","90","","114.93","","90","","1571.21","","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","","","- Al2 Ba Ge2 O8 -","- Al2 Ba Ge2 O8 -","- Al16 Ba8 Ge16 O64 -","8","1","","Calleri, M.; Gazzoni, G.","The structures of (Sr, Ba) (Al, Ga)2 (Si, Ge)2 O8. V. The crystal structure of the synthetic feldspar Ba Al2 Ge2 O8","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3275","3282","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106271","8.564","","13.354","","9.368","","90","","124.32","","90","","884.837","","","","","","","","","","","","","2","P 1 2/c 1","-P 2yc","13","","Se3.02 S4.98","","- S4.98 Se3.02 -","- S4.98 Se3.02 -","- S19.92 Se12.08 -","4","1","","Calvo, C.; Ng, H.N.; Gillespie, R.J.; Vekris, J.E.","Structure of monoclinic sulphur-selenium Se3 S5","Acta Crystallographica B (24,1968-38,1982)","1978","34","","911","912","","","","","","","","","","","","","","","","","","","","","","has coordinates","148631","2020-10-21","18:00:00",""
"2106272","17.38","","6.394","","7.534","","90","","92.8","","90","","836.237","","","","","","","","","","","","","4","C 1 2 1","C 2y","5","","Li Ga O2 (H2 O)6","","- Ga H12 Li O8 -","- Ga Li O8 -","- Ga4 Li4 O32 -","4","1","","Caranoni, C.; Capella, L.; Pepe, G.","Structure cristalline du gallate de lithium hexahydrate, Li Ga O2 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1978","34","","741","745","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106273","15.718","","9.018","","12.769","","90","","121.39","","90","","1545.04","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Na2 (H P O4) (H2 O)12","","- H25 Na2 O16 P -","- H25 Na2 O16 P -","- H100 Na8 O64 P4 -","4","0.5","","Catti, M.; Ferraris, G.; Ivaldi, G.","Disorder of (H P O4)2- and of hydrogen bonds in the structure of beta-Na2 H P O4 (H2 O)12","Acta Crystallographica B (24,1968-38,1982)","1978","34","","369","373","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106274","16.55","","4.053","","21.52","","90","","90","","90","","1443.5","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Bi3.78 Ce1.25 S8 -","- Bi3.78 Ce1.25 S8 -","- Bi15.12 Ce5 S32 -","4","0.5","","Ceolin, R.; Toffoli, P.; Khodadad, P.; Rodier, N.","Structure cristalline du sulfure mixte de cerium et de bismuth Ce1.25 Bi3.78 S8","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2804","2806","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106275","8.404","","8.404","","21.183","","90","","90","","120","","1295.66","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Cs3 (I3 (Bi I3)2)","","- Bi2 Cs3 I9 -","- Bi2 Cs3 I9 -","- Bi4 Cs6 I18 -","2","0.0833333","","Chabot, B.; Parthe, E.","Cs3 Sb2 I9 and Cs3 Bi2 I9 with the hexagonal Cs3 Cr2 Cl9 structure type","Acta Crystallographica B (24,1968-38,1982)","1978","34","","645","648","","","","","","","","","","","","","","","","","","","","","","has coordinates","148644","2020-10-21","18:00:00",""
"2106276","7.5056","","7.5056","","19.691","","90","","90","","120","","960.659","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Rh3 Sc Si7 -","- Rh3 Sc Si7 -","- Rh18 Sc6 Si42 -","6","0.166667","","Chabot, B.; Engel, N.; Parthe, E.","Trirhodium scandium heptasilicide and triiridium scandium heptasilicide with a new rhombohedral structure type","Acta Crystallographica B (24,1968-38,1982)","1981","37","","671","673","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106277","7.501","","7.501","","19.909","","90","","90","","120","","970.104","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Ir3 Sc Si7 -","- Ir3 Sc Si7 -","- Ir18 Sc6 Si42 -","6","0.166667","","Chabot, B.; Engel, N.; Parthe, E.","Trirhodium scandium heptasilicide and triiridium scandium heptasilicide with a new rhomboedral structure type","Acta Crystallographica B (24,1968-38,1982)","1981","37","","671","673","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106278","6.292","","4.025","","9.517","","90","","90","","90","","241.021","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Sc Rh Si2","","- Rh Sc Si2 -","- Rh Sc Si2 -","- Rh4 Sc4 Si8 -","4","0.5","","Chabot, B.; Parthe, E.; Braun, H.F.; Yvon, K.","Rhodium scandium disilicide","Acta Crystallographica B (24,1968-38,1982)","1981","37","","668","671","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106279","10.753","","8.131","","6.609","","90","","90.71","","90","","577.798","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","In2 K F7","","- F7 In2 K -","- F7 In2 K -","- F28 In8 K4 -","4","1","","Champarnaud-Mesjard, J.C.; Frit, B.","Structure cristalline du fluoroindate de potassium K In2 F7","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3722","3726","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106280","18.838","","8.106","","6.633","","90","","90.44","","90","","1012.84","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Rb2 In3 F11","","- F11 In3 Rb2 -","- F11 In3 Rb2 -","- F44 In12 Rb8 -","4","1","","Champarnaud-Mesjard, J.C.; Frit, B.","Structure cristalline du fluoroindate de rubidium Rb2 In3 F11","Acta Crystallographica B (24,1968-38,1982)","1978","34","","736","741","","","","","","","","","","","","","","","","","","","","","","has coordinates","148656","2020-10-21","18:00:00",""
"2106281","7.477","","7.477","","7.935","","90","","90","","90","","443.61","","","","","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","K2 Cu Cl4 (H2 O)2","","- Cl4 Cu H4 K2 O2 -","- Cl4 Cu H4 K2 O2 -","- Cl8 Cu2 H8 K4 O4 -","2","0.125","","Chidambaram, R.; Sequeira, A.; Garcia, A.; Linggoatmodjo, K.; Navarro, Q.O.; Srikanta, S.; Suh, I.-H.; Lin, S.B.","Neutron diffraction refinement of the crystal structure of potassium copper chloride dihydrate, K2 Cu Cl4 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1970","26","","827","830","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106282","10.3428","","4.8372","","5.7876","","90","","91.162","","90","","289.495","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Na H3 (Se O3)2","","- H3 Na O6 Se2 -","- H3 Na O6 Se2 -","- H6 Na2 O12 Se4 -","2","0.5","","Chomnilpan, S.; Tellgren, R.; Liminga, R.","Neutron diffraction refinement of paraelectric Na H3 (Se O3)2","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2108","2112","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106283","7.81","","13.71","","8.8","","90","","90","","90","","942.261","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","K (B O2) (H2 O)1.333","","- B H2.666 K O3.333 -","- B K O3.33333 -","- B12 K12 O40 -","12","3","","Clark, J.R.; Christ, C.L.","Unusual hydrogen bonding in some hydrated borate structures","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3272","3273","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106284","5.879","","5.879","","4.611","","90","","90","","120","","138.017","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","K2 Re F6","","- F6 K2 Re -","- F6 K2 Re -","- F6 K2 Re -","1","0.0833333","","Clark, G.R.; Russell, D.R.","Potassium hexafluororhenate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","894","895","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106285","9.178","","5.378","","16.55","","90","","111.3","","90","","761.095","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Zr (H As O4)2 H2 O","","- As2 H4 O9 Zr -","- As2 O9 Zr -","- As8 O36 Zr4 -","4","1","","Clearfield, A.; Duax, W.L.","The crystal structure of the ion exchanger zirconium bis(monohydrogen orthoarsenate) monohydrate","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2658","2662","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106286","5.559","","14.771","","5.429","","90","","90","","90","","445.786","","","","","","","","","","","","","3","P c m n","-P 2n 2ac","62","","","","- Ca2 Fe2 O5 -","- Ca2 Fe2 O5 -","- Ca8 Fe8 O20 -","4","0.5","","Colville, A.A.","The crystal structure of Ca2 Fe2 O5 and its relation to the nuclear electric field gradient at the iron sites","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1469","1473","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106287","12.404","","12.404","","26.234","","90","","90","","120","","3495.57","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Al167.8 Fe44.9 Si23.9 -","- Al168.37 Fe45.82 Si24.048 -","- Al168.37 Fe45.82 Si24.048 -","1","0.0416667","","Corby, R.N.; Black, P.J.","The structure of alpha-(Al Fe Si) by anomalous dispersion methods","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3468","3475","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106288","11.302","","11.302","","37.388","","90","","90","","90","","4775.76","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","","","- Pt20 Pu31 -","- Pt20 Pu31 -","- Pt80 Pu124 -","4","0.125","","Cromer, D.T.; Larson, A.C.","The crystal structure of Pu31 Pt20 and Pu31 Rh20","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2620","2627","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106289","11.076","","11.076","","36.933","","90","","90","","90","","4530.86","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","","","- Pu31 Rh20 -","- Pu31 Rh20 -","- Pu124 Rh80 -","4","0.125","","Cromer, D.T.; Larson, A.C.","The crystal structure of Pu31 Pt20 and Pu31 Rh20","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2620","2627","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106290","10.845","","6.224","","4.918","","90","","90","","90","","331.961","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","Na2 Ge O3","","- Ge Na2 O3 -","- Ge Na2 O3 -","- Ge4 Na8 O12 -","4","0.5","","Cruickshank, D.W.J.; Kalman, A.; Stephens, J.S.","A reinvestigation of sodium metagermanate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1333","1334","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106291","5.817","","5.817","","9.893","","90","","90","","90","","334.754","","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","","","- Cu16 O14.15 -","- Cu16 O14.144 -","- Cu16 O14.144 -","1","0.03125","","Datta, N.; Jeffery, J.W.","The crystal structure of paramelaconite, (Cu2+)12 (Cu+)4 O14","Acta Crystallographica B (24,1968-38,1982)","1978","34","","22","26","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106292","5.559","","8.0703","","7.9098","","90","","99.35","","90","","350.141","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Na2 (Be F4)","","- Be F4 Na2 -","- Be F4 Na2 -","- Be4 F16 Na8 -","4","1","","Deganello, S.","The crystal structure of - gamma-sodium beryllium tetrafluoride, Na2 Be F4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2593","2598","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106293","7.309","","7.522","","7.678","","88.81","","90.92","","90.93","","421.925","","","","","","","","","","","","","2","P -1","-P 1","2","","W O3","","- O3 W -","- O3 W -","- O24 W8 -","8","4","","Diehl, R.; Brandt, G.; Salje, E.","The crystal structure of triclinic W O3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1105","1111","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106294","11.36","","11.36","","3.948","","90","","90","","90","","509.488","","","","","","","","","","","","","3","P 42/m n m","-P 4n 2n","136","","Mo O Br3","","- Br3 Mo O -","- Br3 Mo O -","- Br12 Mo4 O4 -","4","0.25","","Drew, M.G.B.; Tomkins, I.B.","The crystal and molecular structure of molybdenum(V) oxabromide","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1161","1165","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106295","9.035","","9.035","","9.153","","90","","90","","90","","747.171","","","","","","","","","","","","","5","P -4","P -4","81","","K4 (V (C N)6 (N O)) (K O H)0.5 (H2 O)0.5","","- C6 K4.125 N7 O2 V -","- C6 K4.125 N7 O2 V -","- C12 K8.25 N14 O4 V2 -","2","0.5","","Drew, M.G.B.; Pygall, C.F.","The crystal and molecular structure of potassium hexacyanonitrosovanadate(I)-0.5 potassium hydroxide-0.5 hydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2838","2842","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106296","6.543","","11.49","","8.015","","90","","96.51","","90","","598.675","","","","","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","Cs (Ti (C2 O4)2 (H2 O)3) (H2 O)2","","- C4 H10 Cs O13 Ti -","- C4 H10 Cs O13 Ti -","- C8 H20 Cs2 O26 Ti2 -","2","0.5","","Drew, M.G.B.; Eve, D.J.","Cesium triaquabis(oxalato)titanate(III) dihydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2919","2921","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106297","8.9","","5.24","","6.04","","90","","101.2","","90","","276.317","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Na2 (C O3)","","- C Na2 O3 -","- C Na2 O3 -","- C4 Na8 O12 -","4","0.5","","Dubbeldam, G.C.; de Wolff, P.M.","The average crystal structure of gamma Na2 C O3","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2665","2667","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106298","8.323","","11.365","","5.765","","90","","91.88","","90","","545.023","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Na Sb Br F3 (H2 O)","","- Br F3 H2 Na O Sb -","- Br F3 Na O Sb -","- Br4 F12 Na4 O4 Sb4 -","4","1","","Ducourant, M.B.; Mascherpa, G.; Bonnet, B.; Fourcade, R.","Structure cristalline de Na Sb Br F3 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3693","3696","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106299","13.232","","8.59","","4.101","","90","","90","","90","","466.131","","","","","","","","","","","","","3","B 2 m m","B -2 2","38","","","","- La4 O4 Se3 -","- La4 O4 Se3 -","- La8 O8 Se6 -","2","0.25","","Dugue, J.; Adolphe, C.; Khodadad, P.","Structure cristalline de l'oxyseleniure de lanthane La4 O4 Se3","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1627","1628","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106300","8.131","","16.34","","4.142","","90","","90","","90","","550.308","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- La S2 -","- La S2 -","- La8 S16 -","8","1","","Dugue, J.; Carre, D.; Guittard, M.","Structure cristalline du polysulfure de lanthane La S2","Acta Crystallographica B (24,1968-38,1982)","1978","34","","403","406","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106301","11.518","","7.951","","3.703","","90","","90","","90.07","","339.119","","","","","","","","","","","","","4","B 1 1 2/m","-B 2","12","","","","- Ce Cr O S2 -","- Ce Cr O S2 -","- Ce4 Cr4 O4 S8 -","4","0.5","","Dugue, J.; Villers, J.; Vovan, T.","Etude Structurale des Oxysulfures de Chrome(III) et de Terres Rares. II. Structure de l'Oxysulfure Ce Cr O S2","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1294","1297","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106302","11.193","","8.398","","3.704","","90","","90","","90","","348.172","","","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","La Cr O S2","","- Cr La O S2 -","- Cr La O S2 -","- Cr4 La4 O4 S8 -","4","0.5","","Dugue, J.; Vovan, T.; Villers, J.","Etude Structurale des Oxysulfures de Chrome(III) et de Terres Rares. I. Structure de l'Oxysulfure La Cr O S2","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1291","1294","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106303","10.01","","13.74","","7.44","","90","","90","","90","","1023.28","","","","","","","","","","","","","6","P n c n","-P 2ab 2n","52","","Rb2 Pd (C N)4 H2 O","","- C4 H2 N4 O Pd Rb2 -","- C4 N4 O Pd Rb2 -","- C16 N16 O4 Pd4 Rb8 -","4","0.5","","Dupont, L.","La structure cristalline du palladocyanure de rubidium monohydrate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","964","971","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106304","5.463","","5.049","","14.362","","90","","90.82","","90","","396.102","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Li N H4 P O3 F","","- F H4 Li N O3 P -","- F H4 Li N O3 P -","- F4 H16 Li4 N4 O12 P4 -","4","1","","Durand, J.; le Cot, L.; Galigne, J.L.","Etudes structurales de composes oxyfluores du P(V). V. Structure cristalline de Li N H4 P O3 F","Acta Crystallographica B (24,1968-38,1982)","1978","34","","388","391","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106305","6.57","","12.64","","4.56","","90","","90","","90","","378.684","","","","","","","","","","","","","3","P 2 21 21","P 2bc 2","18","","N H4 N O3 (H N O3)2","","- H6 N4 O9 -","- N4 O9 -","- N8 O18 -","2","0.5","","Einstein, F.W.B.; Tuck, D.G.","A refinement of the crystal structure of N H4 N O3 (H N O3)2","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1117","1120","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106306","9.537","","9.537","","9.537","","90","","90","","90","","867.432","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","Cu3 Te O6","","- Cu3 O6 Te -","- Cu3 O6 Te -","- Cu24 O48 Te8 -","8","0.166667","","Falck, L.; Lindqvist, O.; Moret, J.","Tricopper(II) tellurate(VI)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","896","897","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106307","10.6586","","11.0107","","9.394","","90","","95.26","","90","","1097.82","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Na2 H As O4 (H2 O)7","","- As H15 Na2 O11 -","- As H15 Na2 O11 -","- As4 H60 Na8 O44 -","4","1","","Ferraris, G.; Chiari, G.","The Crystal Structure of Na2 H As O4 (H2 O)7","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1574","1583","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106308","7.0591","","6.8906","","7.2006","","97.43","","103.55","","87.75","","337.625","","","","","","","","","","","","","4","P -1","-P 1","2","","Ca (H As O4)","","- As Ca H O4 -","- As Ca O4 -","- As4 Ca4 O16 -","4","2","","Ferraris, G.; Chiari, G.","The crystal structure of Ca H As O4 (weilite)","Acta Crystallographica B (24,1968-38,1982)","1970","26","","403","409","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106309","9.063","","9.063","","14.45","","90","","90","","90","","1186.89","","","","","","","","","","","","","3","I 4/m c m","-I 4 2c","140","","Cs3 (Co Cl4) Cl","","- Cl5 Co Cs3 -","- Cl5 Co Cs3 -","- Cl20 Co4 Cs12 -","4","0.125","","Figgis, B.N.; Mason, R.; Smith, A.R.P.; Williams, G.A.","Neutron diffraction structure of Cs3 Co Cl5 at 4.2 K","Acta Crystallographica B (24,1968-38,1982)","1980","36","","509","512","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106310","8.45","","10.576","","13.557","","90","","90","","90","","1211.55","","","","","","","","","","","","","4","P -1","-P 1","2","","K3 (Cr (C N)6)","","- C6 Cr K3 N6 -","- C6 Cr K3 N6 -","- C24 Cr4 K12 N24 -","4","2","","Figgis, B.N.; Reynolds, P.A.; Williams, G.A.","The low-symmetry structure of potassium hexacyanochromate (III) at 4.2K","Acta Crystallographica B (24,1968-38,1982)","1981","37","","504","508","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106311","10.314","","10.314","","10.314","","90","","90","","90","","1097.19","","","","","","","","","","","","","6","F m -3 m","-F 4 2 3","225","","(Ir (N C S) (N H3)5) Cl2","","- C H15 Cl2 Ir N6 S -","- C0.996 Cl2 Ir N6 S0.996 -","- C3.984 Cl8 Ir4 N24 S3.984 -","4","0.0208333","","Flack, H.D.","Les Structures Cristallines et Moleculaires des Complexes Thiocyanato et Isothiocyanato d'Iridium ou de Rhodium(III). II. Isothiocyanatopenta-ammine iridium(III) dichloride","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2610","2611","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106312","12.542","","12.542","","40","","90","","90","","90","","6292.07","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","","","- Ca31 Sn20 -","- Ca31 Sn20 -","- Ca124 Sn80 -","4","0.125","","Fornasini, M.L.; Franceschi, E.","The crystal structure of Ca31 Sn20","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3476","3479","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106313","14.1576","","5.2835","","14.7885","","90","","118.01","","90","","976.63","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","Ta6 S","","- S Ta6 -","- S Ta6 -","- S8 Ta48 -","8","1","","Franzen, H.F.; Smeggil, J.G.","The crystal structure of Ta6 S","Acta Crystallographica B (24,1968-38,1982)","1970","26","","125","129","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106314","9.97","","9.97","","7.49","","90","","90","","120","","644.767","","","","","","","","","","","","","3","P 63 m c","P 6c -2c","186","","Ba4 O Cl6","","- Ba4 Cl6 O -","- Ba4 Cl6 O -","- Ba8 Cl12 O2 -","2","0.166667","","Frit, B.; Holmberg, B.; Galy, J.","Structure cristalline de l'oxychlorure de barium, Ba4 O Cl6","Acta Crystallographica B (24,1968-38,1982)","1970","26","","16","19","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106315","12.19","","15.78","","10.81","","91.3","","74.6","","75.8","","1934.88","","","","","","","","","","","","","6","P -1","-P 1","2","","(N H4)12 (Cu2 Si2 Mo18 O66) (H2 O)14","","- Cu2 H76 Mo18 N12 O80 Si2 -","- Cu2 Mo18 N12 O80 Si2 -","- Cu2 Mo18 N12 O80 Si2 -","1","0.5","","Fukushima, H.F.; Kobayashi, A.; Sasaki, Y.","Structure of a novel type of heteropolyanion: Dicupro(II)-18-molybdodisilicate(12-) (Cu2 Si2 Mo18 O66)(12-)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1613","1615","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106316","5.948","","6.964","","7.572","","90.55","","105.06","","118.72","","262.245","","","","","","","","","","","","","4","P -1","-P 1","2","","Zr2 F8 (H2 O)6","","- F8 H12 O6 Zr2 -","- F8 H12 O6 Zr2 -","- F8 H12 O6 Zr2 -","1","0.5","","Gabela, F.; Kojic-Prodic, B.; Sljukic, M.; Ruzic Toros, Z.","Refinement of the crystal structure of di-my-fluoro-hexafluorohexaaquadizirconium(IV), Zr2 F8 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3733","3736","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106317","5.385","","5.385","","15.798","","90","","90","","90","","458.114","","","","","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","","Mg As4","","- As4 Mg -","- As4 Mg -","- As16 Mg4 -","4","0.5","","Gerardin, R.; Aubry, J.","Structure cristalline de la phase Mg As4","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2091","2094","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106318","5.593","","11.062","","7.682","","90","","109.1","","90","","449.119","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","S4 N4 As F5","","- As F5 N4 S4 -","- As F5 N4 S4 -","- As2 F10 N8 S8 -","2","0.5","","Gillespie, R.J.; Sawyer, J.F.; Kent, J.P.","The Molecular Adduct Cyclotetra(azathiene) Arsenic Pentafluoride","Acta Crystallographica B (24,1968-38,1982)","1980","36","","655","657","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106319","5.8412","","5.8412","","14.4122","","90","","90","","120","","425.858","","","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","Pb Zr0.9 Ti0.1 O3","","- O3 Pb Ti0.1 Zr0.9 -","- O3 Pb Ti0.1 Zr0.9 -","- O18 Pb6 Ti0.6 Zr5.4 -","6","0.333333","","Glazer, A.M.; Mabud, S.A.; Clarke, R.","Powder profile refinement of lead zirconate titanate at several temperatures. I. Pb Zr0.9 Ti0.1 O3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1060","1065","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106320","4.1449","","4.1449","","4.1449","","90","","90","","90","","71.21","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Pb Zr0.9 Ti0.1 O3","","- O3 Pb Ti0.1 Zr0.9 -","- O3 Pb Ti0.1 Zr0.9 -","- O3 Pb Ti0.1 Zr0.9 -","1","0.0208333","","Glazer, A.M.; Mabud, S.A.; Clarke, R.","Powder profile refinement of lead zirconate titanate at several temperatures. I. Pb Zr0.9 Ti0.1 O3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1060","1065","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106321","5.481","","13.588","","10.937","","90","","90","","90","","814.542","","","","","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","(N2 H6)2 F2 (Ti F6)","","- F8 H12 N4 Ti -","- F8 H12 N4 Ti -","- F32 H48 N16 Ti4 -","4","0.5","","Golic, L.; Kojic-Prodic, B.; Kaucic, V.","Hydrazinium difluoride hexafluorotitanate(IV)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","659","661","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106322","5.05","","5.05","","16.14","","90","","90","","90","","411.61","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Rb2 Mn Cl4","","- Cl4 Mn Rb2 -","- Cl4 Mn Rb2 -","- Cl8 Mn2 Rb4 -","2","0.0625","","Goodyear, J.; Ali, E.M.; Steigmann, G.A.","Rubidium tetrachloromanganate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2932","2933","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106323","7.56","","7.56","","6.35","","90","","90","","120","","314.303","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Rb (Mn Br3)","","- Br3 Mn Rb -","- Br3 Mn Rb -","- Br6 Mn2 Rb2 -","2","0.0833333","","Goodyear, J.; Ali, E.M.; Sutherland, H.H.","Rubidium tribromomanganate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","671","672","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106324","7.661","","5.719","","10.464","","90","","93.89","","90","","457.406","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","S O2 (N H Ag)2","","- Ag2 H2 N2 O2 S -","- Ag2 N2 O2 S -","- Ag8 N8 O8 S4 -","4","1","","Greschonig, H.; Nachbaur, E.","Disilber-sulfamid","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3595","3597","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106325","7.441","","7.448","","3.978","","90","","90","","113.66","","201.932","","","","","","","","","","","","","3","B 1 1 2/m","-B 2","12","","(Mn0.6666 Cr0.3333) I2","","- Cr0.3333 I2 Mn0.6666 -","- Cr0.3333 I2 Mn0.6666 -","- Cr0.6666 I4 Mn1.3332 -","2","0.25","","Guen, L.; Nguyen, H.D.","Manganese(II) chrome(II) diiodure: phase beta des (Mn, Cr) I2","Acta Crystallographica B (24,1968-38,1982)","1976","32","","311","312","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106326","7.245","","7.409","","6.795","","100.76","","97.96","","83.74","","353.578","","","","","","","","","","","","","4","P -1","-P 1","2","","Li Pb (P O3)3","","- Li O9 P3 Pb -","- Li O9 P3 Pb -","- Li2 O18 P6 Pb2 -","2","1","","Guitel, J.C.; Brunel-Lauegt, M.","Structure cristalline du polyphosphate de lithium-plomb. Pb Li (P O3)3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2713","2716","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106327","7.3705","","10.5355","","16.7034","","90","","109.802","","90","","1220.35","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Cr H (S O4)2 (H2 O)7","","- Cr H15 O15 S2 -","- Cr H15 O15 S2 -","- Cr4 H60 O60 S8 -","4","1","","Gustafsson, T.; Lundgren, J.O.; Olovsson, I.","Hydrogen bond studies. CVIIi. The crystal structure of Cr H (S O4)2 (H2 O)7","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2373","2376","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106328","4.69","","4.69","","16.39","","90","","90","","90","","360.516","","","","","","","","","","","","","2","I 4 m m","I 4 -2","107","","","","- Ca2 Sb -","- Ca2 Sb -","- Ca8 Sb4 -","4","0.25","","Hamon, C.; Marchand, R.; Laurent, Y.; l'Haridon, P.","Etude structurale de Ca2 Sb","Acta Crystallographica B (24,1968-38,1982)","1975","31","","427","430","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106329","18.233","","8.836","","5.188","","90","","90","","90","","835.822","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","(Mg0.776 Co0.224) Si O3","","- Co0.224 Mg0.776 O3 Si -","- Co0.224 Mg0.776 O3 Si -","- Co3.584 Mg12.416 O48 Si16 -","16","2","","Hawthorne, F.C.; Ito, J.","Refinement of the crystal structures of (Mg0.776 Co0.224) Si O3 and (Mg0.925 Mn0.075) Si O3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","891","893","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106330","18.27","","8.833","","5.195","","90","","90","","90","","838.363","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","(Mg0.925 Mn0.075) Si O3","","- Mg0.925 Mn0.075 O3 Si -","- Mg0.925 Mn0.075 O3 Si -","- Mg14.8 Mn1.2 O48 Si16 -","16","2","","Hawthorne, F.C.; Ito, J.","Refinement of the crystal structures of (Mg0.776 Co0.224) Si O3 and (Mg0.925 Mn0.075) Si O3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","891","893","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106331","15.8304","","19.876","","10.6828","","90","","90","","90","","3361.29","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Na6 (Mo5 P2 O23) (H2 O)14","","- H28 Mo5 Na6 O37 P2 -","- Mo5 Na6 O37 P2 -","- Mo20 Na24 O148 P8 -","4","1","","Hedman, B.","Multicomponent polyanions. 16. The molecular and crystal structure of Na6 Mo5 P2 O23 (H2 O)14 , a compound containing sodium-coordinated pentamolybdodiphosphate anions","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3083","3090","","","","","","","","","","","","","","","","","","","","","","has coordinates","149105","2020-10-21","18:00:00",""
"2106332","9.871","","9.871","","5.775","","90","","90","","90","","562.697","","","","","","","","","","","","","7","P 4 m m","P 4 -2","99","","K2 (Pt (C N)4) Cl0.32 (H2 O)3.34","","- C4 H6.68 Cl0.32 K2 N4 O3.34 Pt -","- C4 Cl0.325 K2 N4 O3.34 Pt -","- C8 Cl0.65 K4 N8 O6.68 Pt2 -","2","0.25","","Heger, G.; Deiseroth, H.J.; Schulz, H.","Combined X-ray and neutron diffraction study of K2 (Pt (CN)4 X0.3 .3H2 O with X= Br, Cl (KCP) between 31 K and room temperature","Acta Crystallographica B (24,1968-38,1982)","1978","34","","725","731","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106333","9.892","","9.892","","5.791","","90","","90","","90","","566.659","","","","","","","","","","","","","7","P 4 m m","P 4 -2","99","","K2 (Pt (C N)4) Br0.26 (H2 O)3.16","","- C4 H6.32 Br0.26 K2 N4 O3.16 Pt -","- C4 Br0.26 K2 N4 O3.16 Pt -","- C8 Br0.52 K4 N8 O6.32 Pt2 -","2","0.25","","Heger, G.; Deiseroth, H.J.; Schulz, H.","Combined X-ray and neutron diffraction study of K2 (Pt (CN)4 X0.3 .3H2 O with X= Br, Cl (KCP) between 31 K and room temperature","Acta Crystallographica B (24,1968-38,1982)","1978","34","","725","731","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106334","9.839","","9.839","","5.731","","90","","90","","90","","554.795","","","","","","","","","","","","","7","P 4 m m","P 4 -2","99","","K2 (Pt (C N)4) Br0.26 (H2 O)3.25","","- C4 H6.5 Br0.26 K2 N4 O3.25 Pt -","- C4 Br0.265 K2 N4 O3.255 Pt -","- C8 Br0.53 K4 N8 O6.51 Pt2 -","2","0.25","","Heger, G.; Deiseroth, H.J.; Schulz, H.","Combined X-ray and neutron diffraction study of K2 (Pt (CN)4 X0.3 .3H2 O with X= Br, Cl (KCP) between 31 K and room temperature","Acta Crystallographica B (24,1968-38,1982)","1978","34","","725","731","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106335","9.897","","9.897","","5.784","","90","","90","","90","","566.546","","","","","","","","","","","","","7","P 4 m m","P 4 -2","99","","K2 (Pt (C N)4) Br0.3 (D2 O)2.89","","- C4 Br0.3 D5.78 K2 N4 O2.89 Pt -","- C4 Br0.3 D6.2 K2 N4 O2.895 Pt -","- C8 Br0.6 D12.4 K4 N8 O5.79 Pt2 -","2","0.25","","Heger, G.; Deiseroth, H.J.; Schulz, H.","Combined X-ray and neutron diffraction study of K2 (Pt (CN)4 X0.3 .3H2 O with X= Br, Cl (KCP) between 31 K and room temperature","Acta Crystallographica B (24,1968-38,1982)","1978","34","","725","731","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106336","7.113","","9.049","","8.049","","90","","90","","90","","518.078","","","","","","","","","","","","","5","I m m m","-I 2 2","71","","N H4 Sb Cl6 (H2 O)","","- Cl6 H6 N O Sb -","- Cl6 N O Sb -","- Cl12 N2 O2 Sb2 -","2","0.125","","Henke, H.; Buschmann, E.; Baernighausen, H.","The Crystal Structure of Ammonium Hexachloroantimonate(V) Monohydrate and the Crystal Data of the Anhydrous Compound","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2622","2624","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106337","6.8018","","12.7132","","5.999","","90","","90","","90","","518.749","","","","","","","","","","","","","4","C m c m","-C 2c 2","63","","Li (N O3) (H2 O)3","","- H6 Li N O6 -","- H6 Li N O6 -","- H24 Li4 N4 O24 -","4","0.25","","Hermansson, K.; Thomas, J.O.; Olovsson, I.","Hydrogen bond studies. CXX. An X-ray determination of the crystal structure of Li N O3 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2857","2861","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106338","10.936","","8.118","","7.542","","90","","90.71","","90","","669.516","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Cs2 K (Fe (C N)6)","","- C6 Cs2 Fe K N6 -","- C6 Cs2 Fe K N6 -","- C12 Cs4 Fe2 K2 N12 -","2","0.5","","Herren, F.; Ludi, A.","Single-crystal neutron diffraction of Cs2 K Fe (C N)6 at 2.4 K","Acta Crystallographica B (24,1968-38,1982)","1979","35","","3129","3130","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106339","15.63","","12.756","","4.441","","90","","90","","90","","885.43","","","","","","","","","","","","","2","P n n m","-P 2 2n","58","","","","- In4 Te3 -","- In4 Te3 -","- In16 Te12 -","4","0.5","","Hogg, J.H.C.; Sutherland, H.H.","The crystal structure of tetraindium tritelluride","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2483","2488","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106340","6.443","","26.851","","4.071","","90","","90","","90","","704.287","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","Zr7 O8.79 F9.71","","- F9.71 O8.79 Zr7 -","- F9.708 O8.79 Zr7 -","- F19.416 O17.58 Zr14 -","2","0.25","","Holmberg, B.","The crystal structure of Zr7 O9 F10","Acta Crystallographica B (24,1968-38,1982)","1970","26","","830","835","","","","","","","","","","","","","","","","","","","","","","has coordinates","149138","2020-10-21","18:00:00",""
"2106341","6.818","","6.364","","22.811","","90","","93.74","","90","","987.656","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(N H4)3 As O4 (H2 O)3","","- As H18 N3 O7 -","- As H18 N3 O7 -","- As4 H72 N12 O28 -","4","1","","Hseu, T.H.; Lu, T.-H.","Triammonium orthoarsenate trihydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3947","3949","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106342","9.419","","9.419","","9.419","","90","","90","","90","","835.631","","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","(N H4)3 Zr F7","","- F7 H12 N3 Zr -","- F6.984 H12 N3 Zr -","- F27.936 H48 N12 Zr4 -","4","0.0208333","","Hurst, H.J.; Taylor, J.C.","A neutron diffraction analysis of the disorder in ammonium heptafluorozirconate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2136","2137","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106343","18.28999","","17.67","","5.28","","90","","90","","90","","1706.41","","","","","","","","","","","","","8","P n m a","-P 2ac 2n","62","","Na0.08 Li7.28 Mg6.96 Fe6 (Al8.02 Si31.42 O88) (O H)8","","- Al8.02 Fe6 H8 Li7.28 Mg6.96 Na0.08 O96 Si31.42 -","- Al8.016 Fe6 Li7.28 Mg6.96 Na0.08 O96 Si31.424 -","- Al8.016 Fe6 Li7.28 Mg6.96 Na0.08 O96 Si31.424 -","1","0.125","","Irusteta, M.C.; Whittaker, E.J.W.","A three-dimensional refinement of the structure of holmquistite","Acta Crystallographica B (24,1968-38,1982)","1975","31","","145","150","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106344","13.355","","8.917","","6.621","","90","","90","","90","","788.472","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","K2 (Be (C2 O4)2)","","- C4 Be K2 O8 -","- C4 Be K2 O8 -","- C16 Be4 K8 O32 -","4","0.5","","Jaber, M.; Faure, R.; Loiseleur, H.","Structure cristalline du bis(oxalato)beryllate de potassium : K2 (Be (C2 O4)2)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","429","431","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106345","9.243","","11.736","","7.786","","90","","118.86","","90","","739.696","","","","","","","","","","","","","7","P 1 21/m 1","-P 2yb","11","","K3 Na (V (C N)6 N O) (H2 O)2","","- C6 H4 K3 N7 Na O3 V -","- C6 H4 K3 N7 Na O3 V -","- C12 H8 K6 N14 Na2 O6 V2 -","2","0.5","","Jagner, S.; Ljungstroem, E.","Tripotassium monosodium hexacyanonitrosylvanadate(I) dihydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","653","656","","","","","","","","","","","","","","","","","","","","","","has coordinates","199684","2020-10-21","18:00:00",""
"2106346","11.542","","12.69","","3.974","","90","","90","","90","","582.064","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","Eu3 Sn2 S7","","- Eu3 S7 Sn2 -","- Eu3 S7 Sn2 -","- Eu6 S14 Sn4 -","2","0.25","","Jaulmes, S.; Julien-Pouzol, M.","Sulfure d'europium et d'etain Eu3 Sn2 S7","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3898","3901","","","","","","","","","","","","","","","","","","","","","","has coordinates","149228","2020-10-21","18:00:00",""
"2106347","12.141","","12.141","","12.141","","90","","90","","90","","1789.63","","","","","","","","","","","","","4","F -4 3 c","F -4a 2 3","219","","Li4 (B7 O12) Cl","","- B7 Cl Li4 O12 -","- B7 Cl Li4 O12 -","- B56 Cl8 Li32 O96 -","8","0.0833333","","Jeitschko, W.; Bither, T.A.; Bierstedt, P.E.","Crystal structure and ionic conductivity of Li boracites","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2767","2775","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106348","7.8316","","7.8316","","7.8316","","90","","90","","90","","480.343","","","","","","","","","","","","","3","I m -3","-I 2 2 3","204","","","","- Fe4 La P12 -","- Fe4 La P12 -","- Fe8 La2 P24 -","2","0.0416667","","Jeitschko, W.; Braun, D.J.","La Fe4 P12 with filled CoAs3-type structure and isotypic lanthanoid-transition metal polyphosphides","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3401","3406","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106349","8.251","","9.159","","5.532","","90","","90","","90","","418.058","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(N2 H6) (S O4)","","- H6 N2 O4 S -","- H6 N2 O4 S -","- H24 N8 O16 S4 -","4","1","","Joensson, P.G.; Hamilton, W.C.","Neutron and X-ray diffraction studies of hydrazinium sulfate, N2 H6 S O4","Acta Crystallographica B (24,1968-38,1982)","1970","26","","536","546","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106350","12.988","","7.333","","10.022","","90","","97.18","","90","","947.02","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Cu (N H3) Te O3 (H2 O)","","- Cu H5 N O4 Te -","- Cu N O4 Te -","- Cu8 N8 O32 Te8 -","8","1","","Johansson, G.B.; Lindqvist, O.","The crystal structure of amminecopper(II) tellurate(IV) monohydrate Cu (N H3) Te O3 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2418","2421","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106351","4.191","","4.191","","10.886","","90","","90","","120","","165.59","","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","Rh0.79 Be5.11","","- Be5.11 Rh0.79 -","- Be5.11333 Rh0.786667 -","- Be15.34 Rh2.36 -","3","0.25","","Johnson, Q.; Krikorian, O.H.; Smith, G.S.","The crystal structure of Rh Be6.6","Acta Crystallographica B (24,1968-38,1982)","1970","26","","109","113","","","","","","","","","","","","","","","","","","","","","","has coordinates","149246","2020-10-21","18:00:00",""
"2106352","12.965","","13.765","","6.522","","90","","115.09","","90","","1054.11","","","","","","","","","","","","","7","C 1 c 1","C -2yc","9","","K Na (Pt (C N)4) (H2 O)3","","- C4 H6 K N4 Na O3 Pt -","- C4 H6 K N4 Na O3 Pt -","- C16 H24 K4 N16 Na4 O12 Pt4 -","4","1","","Johnson, P.L.; Musselman, R.L.; Williams, J.M.","Structural studies of precursor and partially oxidized conducting complexes. X. A neutron diffraction study of potassium sodium tetracyanoplatinate(II) trihydrate, K Na (Pt (C N)4) (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3155","3159","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106353","9.808","","9.966","","6.852","","90","","96.81","","90","","665.034","","","","","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","P4 O7","","- O7 P4 -","- O7 P4 -","- O28 P16 -","4","1","","Jost, K.H.; Schneider, M.","Structure of Phosphorus(III, V) Oxide P4 O7","Acta Crystallographica B (24,1968-38,1982)","1981","37","","222","224","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106354","7.308","","7.308","","10.338","","90","","90","","90","","552.12","","","","","","","","","","","","","3","I 41/a :1","I 4bw -1bw","88","","Fe2 (Sn S4)","","- Fe2 S4 Sn -","- Fe2 S4 Sn -","- Fe8 S16 Sn4 -","4","0.25","","Jumas, J.C.; Philippot, E.; Maurin, M.","Etude structurale d'un thiospinelle d'etain Fe2 Sn S4","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3850","3854","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106355","4.765","","4.765","","5.296","","90","","90","","120","","104.137","","","","","","","","","","","","","2","P 32 2 1","P 32 2""","154","","Si O2","","- O2 Si -","- O2 Si -","- O6 Si3 -","3","0.5","","d'Amour, H.; Denner, W.; Schulz, H.","Structure determination of alpha-quartz up to 68*10exp8 Pa","Acta Crystallographica B (24,1968-38,1982)","1979","35","","550","555","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106356","8.556","","13.045","","7.189","","90","","115.63","","90","","723.436","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","K.6 Ba.4 Al1.42 Si2.58 O8","","- Al1.42 Ba0.4 K0.6 O8 Si2.58 -","- Al1.42 Ba0.4 K0.6 O8 Si2.58 -","- Al5.68 Ba1.6 K2.4 O32 Si10.32 -","4","0.5","","de Pieri, R.; Quareni, S.; Hall, K.M.","Refinement of the structure of low and high hyalophanes","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3073","3076","","","","","","","","","","","","","","","","","","","","","","has coordinates","149268","2020-10-21","18:00:00",""
"2106357","5.337","","5.337","","11.947","","90","","90","","90","","340.293","","","","","","","","","","","","","3","I 41/a :1","I 4bw -1bw","88","","Na I O4","","- I Na O4 -","- I Na O4 -","- I4 Na4 O16 -","4","0.25","","Kalman, A.; Cruickshank, D.W.J.","Refinement of the Structure of Na I O4","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1782","1785","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106358","7.661","","10.466","","6.003","","90","","90","","90","","481.321","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","K2 (Se O4)","","- K2 O4 Se -","- K2 O4 Se -","- K8 O16 Se4 -","4","0.5","","Kalman, A.; Stephens, J.S.; Cruickshank, D.W.J.","The crystal structure of K2 Se O4","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1451","1454","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106359","6.099","","12.59","","10.163","","90","","90","","90","","780.38","","","","","","","","","","","","","3","F d d d :2","-F 2uv 2vw","70","","Na2 (Se O4)","","- Na2 O4 Se -","- Na2 O4 Se -","- Na16 O32 Se8 -","8","0.25","","Kalman, A.; Cruickshank, D.W.J.","A note on the structure of Na2 Se O4","Acta Crystallographica B (24,1968-38,1982)","1970","26","","436","436","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106360","11.378","","6.908","","8.129","","90","","113","","90","","588.141","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(N H4)2 H As O4","","- As H9 N2 O4 -","- As N2 O4 -","- As4 N8 O16 -","4","1","","Khan, A.A.; Straumanis, M.E.; James, W.J.","The Crystal Structure of Diammonium Hydrogen Arsenate, (N H4)2 H As O4","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1889","1892","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106361","11.398","","4.155","","11.31","","90","","90","","90","","535.627","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Gd3 Ni Si2 -","- Gd3 Ni Si2 -","- Gd12 Ni4 Si8 -","4","0.5","","Klepp, K.O.; Parthe, E.","Orthorhombic gadolinium nickel silicide Gd3 Ni Si2 with a filled-up Hf3 P2 structure type","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1500","1504","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106362","9.425","","9.425","","17.085","","90","","90","","90","","1517.67","","","","","","","","","","","","","7","P 4/m n c","-P 4 2n","128","","Ba (Pt (C N)4 Br2) (H2 O)4.5","","- C4 H9 Ba Br2 N4 O4.5 Pt -","- C4 H9 Ba Br2 N4 O4.5 Pt -","- C16 H36 Ba4 Br8 N16 O18 Pt4 -","4","0.25","","Koch, T.R.; Johnson, P.L.; Washecheck, D.M.; Cornish, T.L.; Williams, J.M.","Structural studies of precursor and partially oxidized conducting complexes. XI. A neutron diffraction study of barium dibromotetracyanoplatinate(IV) hydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3249","3251","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106363","9.844","","7.008","","13.25","","90","","90.1","","90","","914.073","","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","Li Nd (P4 O12)","","- Li Nd O12 P4 -","- Li Nd O12 P4 -","- Li4 Nd4 O48 P16 -","4","0.5","","Koizumi, H.","An efficient laser material, lithium neodymium phosphate Li Nd P4 O12","Acta Crystallographica B (24,1968-38,1982)","1976","32","","266","268","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106364","7.845","","12.691","","10.688","","90","","112.34","","90","","984.24","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Nd Rb (P4 O12)","","- Nd O12 P4 Rb -","- Nd O12 P4 Rb -","- Nd4 O48 P16 Rb4 -","4","0.5","","Koizumi, H.; Nakano, J.","Rubidium neodymium metaphosphate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2680","2684","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106365","10.404","","10.404","","10.404","","90","","90","","90","","1126.16","","","","","","","","","","","","","4","I a -3","-I 2b 2c 3","206","","(N2 H6) (Ti F6)","","- F6 H6 N2 Ti -","- F6 N2 Ti -","- F48 N16 Ti8 -","8","0.166667","","Kojic-Prodic, B.; Matkovic, B.; Scavnicar, S.","The crystal structure of hydrazinium(+2) hexafluorotitanate(IV), N2 H6 Ti F6","Acta Crystallographica B (24,1968-38,1982)","1971","27","","635","637","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106366","6.772","","12.726","","13.392","","90","","120.1","","90","","998.496","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Sb5 O7 I","","- I O7 Sb5 -","- I O7 Sb5 -","- I4 O28 Sb20 -","4","1","","Kraemer, V.","The crystal structure of ferroelastic antimony(III) oxide iodide alpha Sb5 O7 I","Acta Crystallographica B (24,1968-38,1982)","1975","31","","234","237","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106367","11.813","","9.665","","6.578","","90","","90","","90","","751.028","","","","","","","","","","","","","5","P c a m","-P 2c 2ac","57","","Ag3 (H N2 O2 S) N H3 H2 O","","- Ag3 H6 N3 O3 S -","- Ag3 N3 O3 S -","- Ag12 N12 O12 S4 -","4","0.5","","Kratky, C.; Nachbaur, E.; Popitsch, A.","Structure of trisilver(I) sulfamide-ammonia-water at 108K","Acta Crystallographica B (24,1968-38,1982)","1981","37","","654","656","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106368","5.798","","12.24","","5.214","","90","","90","","90","","370.025","","","","","","","","","","","","","3","P b c n","-P 2n 2ab","60","","Na2 Te O4","","- Na2 O4 Te -","- Na2 O4 Te -","- Na8 O16 Te4 -","4","0.5","","Kratochvil, B.; Jensovsky, L.","The crystal structure of sodium metatellurate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2596","2598","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106369","13.023","","17.605","","6.876","","90","","90","","90","","1576.46","","","","","","","","","","","","","5","I m m m","-I 2 2","71","","Na0.5 K3.5 (Te2 O6 (O H)4) (H2 O)6","","- H16 K3.5 Na0.5 O16 Te2 -","- K3.5 Na0.5 O16 Te2 -","- K14 Na2 O64 Te8 -","4","0.25","","Kratochvil, B.; Podlahova, J.; Jensovsky, L.","Sodium potassium ditellurate(VI) hexahydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","256","258","","","","","","","","","","","","","","","","","","","","","","has coordinates","149372","2020-10-21","18:00:00",""
"2106370","6.783","","6.783","","18.963","","90","","90","","90","","872.47","","","","","","","","","","","","","3","I -4 2 d","I -4 2bw","122","","Mg3 (As O4)2","","- As2 Mg3 O8 -","- As2 Mg3 O8 -","- As12 Mg18 O48 -","6","0.375","","Krishnamachari, N.; Calvo, C.","Magnesium Arsenate, Mg3 As2 O8","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2611","2613","","","","","","","","","","","","","","","","","","","","","","has coordinates","149388","2020-10-21","18:00:00",""
"2106371","8.7262","","13.2117","","14.6001","","90","","115.059","","90","","1524.78","","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","Ba Ga2 Si2 O8","","- Ba Ga2 O8 Si2 -","- Ba Ga2 O8 Si2 -","- Ba8 Ga16 O64 Si16 -","8","1","","Kroll, H.; Phillips, M.W.; Pentinghaus, H.","The structures of the ordered sythetic feldspars Sr Ga2 Si2 O8 , Ba Ga2 Si2 O8 and Ba Ga2 Ge2 O8","Acta Crystallographica B (24,1968-38,1982)","1978","34","","359","365","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106372","8.8931","","13.5248","","14.9076","","90","","114.803","","90","","1627.65","","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","","","- Ba Ga2 Ge2 O8 -","- Ba Ga2 Ge2 O8 -","- Ba8 Ga16 Ge16 O64 -","8","1","","Kroll, H.; Pentinghaus, H.; Phillips, M.W.","The structures of the ordered sythetic feldspars Sr Ga2 Si2 O8 , Ba Ga2 Si2 O8 and Ba Ga2 Ge2 O8","Acta Crystallographica B (24,1968-38,1982)","1978","34","","359","365","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106373","9.728","","9.728","","9.728","","90","","90","","90","","920.599","","","","","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","Cu6 P S5 Br","","- Br Cu6 P S5 -","- Br Cu5.996 P S5 -","- Br4 Cu23.984 P4 S20 -","4","0.0416667","","Kuhs, W.F.; Nitsche, R.; Scheunemann, K.","The crystal structure of Cu6 P S5 Br, a new superionic conductor","Acta Crystallographica B (24,1968-38,1982)","1978","34","","64","70","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106374","18.315","","18.315","","3.928","","90","","90","","120","","1141.08","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","La7 (O H)18 I3","","- H18 I3 La7 O18 -","- I3 La7 O18 -","- I6 La14 O36 -","2","0.166667","","Lance-Gomez, E.T.; Haschke, J.M.; Butler, W.; Peacor, D.R.","The crystal structure of La7 (O H)18 I3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","758","762","","","","","","","","","","","","","","","","","","","","","","has coordinates","149421","2020-10-21","18:00:00",""
"2106375","8.188","","8.778","","7.219","","93","","96.5","","117.3","","454.899","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C H9 Cl3 Cu N4 O S -","- C H9 Cl3 Cu N4 O S -","- C2 H18 Cl6 Cu2 N8 O2 S2 -","2","1","","Lanfranchi, M.; Manotti Lanfredi, A.M.; Tiripicchio, A.; Tiripicchio Camellini, M.","The crystal and molecular structure of trichloro(1-H±thiocarbonohydrazidium-N,S)-copper(II) monohydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","95","98","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106376","7.972","","7.972","","9.867","","90","","90","","120","","543.063","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","Cs3 (Bi2 Br9)","","- Bi2 Br9 Cs3 -","- Bi2 Br9 Cs3 -","- Bi2 Br9 Cs3 -","1","0.0833333","","Lazarini, F.","Cesium enneabromodibismuthate(III)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2961","2964","","","","","","","","","","","","","","","","","","","","","","has coordinates","149434","2020-10-21","18:00:00",""
"2106377","12.25","","20.359","","13.517","","90","","114.89","","90","","3057.99","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ca (N O3)2 (H2 O)3","","- Ca H6 N2 O9 -","- Ca N2 O9 -","- Ca16 N32 O144 -","16","4","","Leclaire, A.","Structure cristalline du nitrate de calcium trihydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","235","238","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106378","12.594","","7.551","","4.002","","90","","90","","90","","380.579","","","","","","","","","","","","","4","P n n m","-P 2 2n","58","","Cd Br2 (H2 O)4","","- Br2 Cd H8 O4 -","- Br2 Cd O4 -","- Br4 Cd2 O8 -","2","0.25","","Leligny, H.; Monier, J.C.","Structure cristalline de Cd Br2 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","5","8","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106379","4.106","","20.2","","3.98","","90","","90","","90","","330.106","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","U Br O2","","- Br O2 U -","- Br O2 U -","- Br4 O8 U4 -","4","0.25","","Levet, J.C.; Potel, M.","Structure Cristalline de U O2 Br","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2542","2546","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106380","7.11","","7.11","","19.34","","90","","90","","120","","846.694","","","","","","","","","","","","","2","P 61","P 61","169","","","","- In2 Se3 -","- In2 Se3 -","- In12 Se18 -","6","1","","Likforman, A.; Hillel, R.; Carre, D.","Structure cristalline du seleniure d'indium In2 Se3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1","5","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106381","3.78","","7.917","","3.302","","90","","90","","90","","98.817","","","","","","","","","","","","","3","P m n m :2","-P 2c 2a","59","","Fe O Cl","","- Cl Fe O -","- Cl Fe O -","- Cl2 Fe2 O2 -","2","0.25","","Lind, M.D.","Refinement of the crystal structure of iron oxychloride","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1058","1062","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106382","7.306","","7.54","","7.692","","90","","90.881","","90","","423.681","","","","","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","W O3","","- O3 W -","- O3 W -","- O24 W8 -","8","2","","Loopstra, B.O.; Rietveld, H.M.","Further refinement of the structure of W O3","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1420","1421","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106383","6.772","","7.523","","7.982","","113.7","","110.69","","95.26","","335.126","","","","","","","","","","","","","4","P -1","-P 1","2","","Cd (H2 P O3)2 (H2 O)","","- Cd H6 O7 P2 -","- Cd H6 O7 P2 -","- Cd2 H12 O14 P4 -","2","1","","Loub, J.; Podlahova, J.; Jecny, J.","The crystal structure of cadmium dihydrogenphosphite monohydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","32","34","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106384","7.912","","7.912","","7.912","","109.241","","109.241","","109.241","","384.489","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","Mn (S O3)","","- Mn O3 S -","- Mn O3 S -","- Mn6 O18 S6 -","6","1","","Magnusson, A.; Johansson, L.G.","Rhombohedral manganese(II) sulfite","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1400","1401","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106385","3.797","","3.797","","18.89","","90","","90","","120","","235.854","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Y O F","","- F O Y -","- F O Y -","- F6 O6 Y6 -","6","0.166667","","Mann, A.W.; Bevan, D.J.M.","The crystal structure of stoichiometric yttrium oxyfluoride, Y O F","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2129","2131","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106386","6.48","","6.51","","9.7","","71.82","","99.89","","113.13","","356.948","","","","","","","","","","","","","3","P -1","-P 1","2","","K4 (Sn O4)","","- K4 O4 Sn -","- K4 O4 Sn -","- K8 O8 Sn2 -","2","1","","Marchand, R.; Piffard, Y.; Tournoux, M.","Structure cristalline de l'orthostannate de potassium K4 Sn O4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","511","514","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106387","11.8216","","8.944","","10.708","","90","","90","","90","","1132.18","","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","K (Ga2 Cl7)","","- Cl7 Ga2 K -","- Cl7 Ga2 K -","- Cl28 Ga8 K4 -","4","1","","Mascherpa-Corral, D.; Vitse, P.; Potier, A.; Darriet, J.","Structure cristalline d un chlorocomplexe de gallium: K Ga2 Cl7","Acta Crystallographica B (24,1968-38,1982)","1976","32","","247","250","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106388","8.974","","8.974","","8.918","","90","","90","","120","","621.971","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","","","- Sm1.11 Zn11.77 -","- Sm1.11333 Zn11.7733 -","- Sm3.34 Zn35.32 -","3","0.125","","Mason, J.T.; Harsha, K.S.S.; Chiotti, P.","The crystal structure of a samarium-zinc compound with approximate composition Sm Zn11","Acta Crystallographica B (24,1968-38,1982)","1970","26","","356","361","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106389","10.523","","17.672","","7.266","","90","","90.47","","90","","1351.16","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ca N H4 H P2 O7","","- Ca H5 N O7 P2 -","- Ca N O7 P2 -","- Ca8 N8 O56 P16 -","8","2","","Mathew, M.; Schroeder, L.W.","The crystal structure of calcium ammonium hydrogenpyrophosphate Ca N H4 H P2 O7","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3025","3028","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106390","8.804","","18.371","","10.924","","90","","90","","90","","1766.83","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Na3 (B5 O8 (O H)2) (H2 O)","","- B5 H4 Na3 O11 -","- B5 H4 Na3 O11 -","- B40 H32 Na24 O88 -","8","1","","Menchetti, S.; Sabelli, C.","The crystal structure of synthetic sodium pentaborate monohydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3730","3733","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106391","8.701","","8.067","","12.977","","90","","106.77","","90","","872.13","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Na B5 O6 (O H)4","","- B5 H4 Na O10 -","- B5 H4 Na O10 -","- B20 H16 Na4 O40 -","4","1","","Menchetti, S.; Sabelli, C.","The crystal structure of Na B5 O6 (O H)4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","45","49","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106392","14.361","","16.033","","12.651","","90","","92.04","","90","","2911.05","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Rb5 Fe3 O (S O4)6 (H2 O)5","","- Fe3 H10 O30 Rb5 S6 -","- Fe3 O30 Rb5 S6 -","- Fe12 O120 Rb20 S24 -","4","1","","Mereiter, K.; Voellenkle, H.","The structure of Pentarubidium Triaqua-mue3-oxo-hexa-mue-sulfato-triferrate(III) Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1278","1283","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106393","16.272","","10.603","","17.234","","90","","113.35","","90","","2729.9","","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","K2.64 Tl2.36 Fe3 O (S O4)6 (H2 O)5","","- Fe3 H10 K2.64 O30 S6 Tl2.36 -","- Fe3 K2.642 O30 S6 Tl2.358 -","- Fe12 K10.568 O120 S24 Tl9.432 -","4","1","","Mereiter, K.","The Structure of Potassium Thallium Triaqua-mue3-oxo-hexa-mue-sulfato-triferrate(III) Dihydrate, K2.64 Tl2.36 Fe3 O (S O4)6 (H2 O)5","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1283","1288","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106394","6.334","","4.948","","8.033","","90","","107.9","","90","","239.573","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Ca (C O3)","","- C Ca O3 -","- C Ca O3 -","- C4 Ca4 O12 -","4","1","","Merrill, L.; Bassett, W.A.","Crystal structure of Ca C O3(II), a high-pressure metastable phase calcium carbonate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","343","349","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106395","12.892","","12.892","","13.519","","90","","90","","90","","2246.91","","","","","","","","","","","","","5","P 42/m b c","-P 4c 2ab","135","","Co (N H3)3 (H2 P3 O10)","","- Co H11 N3 O10 P3 -","- Co H11 N3 O10 P3 -","- Co8 H88 N24 O80 P24 -","8","0.5","","Merritt, E.A.; Sundaralingam, M.","Structure and chelation geometry of alpha, beta, gamma-tridentate triammine(dihydrogentriphosphato)cobalt(III), (Co (N H3)3 (H2 P3 O10))","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1505","1509","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106396","16.513","","13.632","","3.901","","90","","90","","90","","878.135","","","","","","","","","","","","","3","P n n m","-P 2 2n","58","","In Sm3 S6","","- In S6 Sm3 -","- In S6 Sm3 -","- In4 S24 Sm12 -","4","0.5","","Messain, D.; Carre, D.; Laruelle, P.","Structure cristalline du sulfure de samarium et d'indium Sm3 In S6","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2540","2542","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106397","6.69","","4.405","","10.111","","90","","90","","90","","297.966","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Y Zn3 -","- Y Zn3 -","- Y4 Zn12 -","4","0.5","","Michel, D.C.; Ryba, E.","The crystal structure of Ho Zn3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1267","1269","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106398","9.661","","6.544","","8.253","","90","","92.37","","90","","521.321","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Pb (N C S)2","","- C2 N2 Pb S2 -","- C2 N2 Pb S2 -","- C8 N8 Pb4 S8 -","4","0.5","","Mokuolu, J.A.A.; Speakman, J.C.","The crystal structure of lead(II) thiocyanate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","172","176","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106399","6.686","","6.218","","22.349","","90","","94.13","","90","","926.714","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(N H4)3 P O4 (H2 O)3","","- H18 N3 O7 P -","- H18 N3 O7 P -","- H72 N12 O28 P4 -","4","1","","Mootz, D.; Wunderlich, H.","Die Kristallstruktur von (N H4)3 P O4 (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1826","1835","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106400","21.43","","12.12","","21.02","","90","","110.88","","90","","5101.02","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- C Br4 -","- C Br4 -","- C32 Br128 -","32","4","","More, M.; Baert, F.; Lefevre, J.","Solid-state phase transition in carbon tetrabromide CBr4. I. The crystal structure of phase II at room temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3681","3684","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106401","4.4389","","4.4389","","7.1635","","90","","90","","120","","122.238","","","","","","","","","","","","","3","P 63 m c","P 6c -2c","186","","(N H4) F","","- F H4 N -","- F H4 N -","- F2 H8 N2 -","2","0.166667","","Morosin, B.","The wurtzite z parameter and linear compressibilities for N H4 F","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1635","1637","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106402","4.049","","4.049","","6.939","","90","","90","","120","","98.52","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","","","- La2 O2 S -","- La2 O2 S -","- La2 O2 S -","1","0.0833333","","Morosin, B.; Newman, D.J.","La2 O2 S structure refinement and crystal field","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2647","2648","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106403","7.988","","12.244","","6.743","","90","","90","","90","","659.5","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","S4 N4 H4","","- H4 N4 S4 -","- H4 N4 S4 -","- H16 N16 S16 -","4","0.5","","Nabi, S.N.; Hursthouse, M.B.; Malik, K.M.A.","Tetrasulphurimide: a refinement","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2309","2310","","","","","","","","","","","","","","","","","","","","","","has coordinates","149645","2020-10-21","18:00:00",""
"2106404","6.004","","6.004","","6.004","","90","","90","","90","","216.432","","","","","","","","","","","","","3","P -4 3 n","P -4n 2 3","218","","Ag3 (P O4)","","- Ag3 O4 P -","- Ag3 O4 P -","- Ag6 O8 P2 -","2","0.0833333","","Ng, H.N.; Faggiani, R.; Calvo, C.","A new investigation of the structure of silver orthophosphate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","898","899","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106405","9.935","","25.42","","4.094","","90","","90","","97.5","","1025.08","","","","","","","","","","","","","3","P 1 1 21/m","-P 2c","11","","Y Se F0.937","","- F0.937 Se Y -","- F0.9375 Se Y -","- F15 Se16 Y16 -","16","4","","Nguyen, H.D.; Laruelle, P.","Etude structurale des polytypes a deux anions L Se F (L= Y, Ho, Er..). IV. Structure cristalline du polytype monoclinique a huit couches du fluoroseleniure d'yttrium 'Y Se F' 8M","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3360","3363","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106406","7.505","","8.316","","5.056","","90","","94.48","","90","","314.589","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(Zn0.7 Ni0.3)3 (P O4)2","","- Ni0.9 O8 P2 Zn2.1 -","- Ni0.9 O8 P2 Zn2.1 -","- Ni1.8 O16 P4 Zn4.2 -","2","0.5","","Nord, A.G.; Stefanidis, T.","A neutron diffraction study of gamma-(Zn0.7 Ni0.3)3 (P O4)2","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1509","1511","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106407","5.196","","5.196","","2.911","","90","","90","","120","","68.063","","","","","","","","","","","","","2","P -6 2 m","P -6 -2","189","","Ta N","","- N Ta -","- N Ta -","- N3 Ta3 -","3","0.25","","Norlund Christensen, A.; Lebech, B.","A reinvestigation of the structure of epsilon-tantalum nitride","Acta Crystallographica B (24,1968-38,1982)","1978","34","","261","263","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106408","15.966","","15.966","","10.099","","90","","90","","90","","2574.37","","","","","","","","","","","","","3","I -4","I -4","82","","Rb22 W32 O107","","- O107 Rb22 W32 -","- O107 Rb22 W32 -","- O107 Rb22 W32 -","1","0.125","","Okada, K.; Marumo, F.; Iwai, S.I.","The crystal structure of Rb22 W32 O107","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3345","3349","","","","","","","","","","","","","","","","","","","","","","has coordinates","149688","2020-10-21","18:00:00",""
"2106409","37.8","","7.261","","12.577","","90","","102.81","","90","","3366.04","","","","","","","","","","","","","3","A 1 a 1","A -2ya","9","","Cs6 (W11 O36)","","- Cs6 O36 W11 -","- Cs6 O36 W11 -","- Cs24 O144 W44 -","4","1","","Okada, K.; Marumo, F.; Iwai, S.I.","The crystal structure of Cs6 W11 O36","Acta Crystallographica B (24,1968-38,1982)","1978","34","","50","54","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106410","8.35","","8.35","","8.35","","90","","90","","90","","582.183","","","","","","","","","","","","","4","F -4 3 m","F -4 2 3","216","","Cs Li W O4","","- Cs Li O4 W -","- Cs Li O3.996 W -","- Cs4 Li4 O15.984 W4 -","4","0.0416667","","Okada, K.; Ossaka, J.","Cesium Lithium Tungstate: A Stuffed H-Cristobalite Structure","Acta Crystallographica B (24,1968-38,1982)","1980","36","","657","659","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106411","7.202","","7.202","","7.202","","90","","90","","90","","373.559","","","","","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Ca Cu3 Ge4 O12 -","- Ca Cu3 Ge4 O12 -","- Ca2 Cu6 Ge8 O24 -","2","0.0416667","","Ozaki, Y.; Ghedira, M.; Joubert, J.C.; Chenavas, J.; Marezio, M.","High-pressure sythesis and bond lengths of calcium copper germanium oxide (Ca Cu3)(Ge4) O12","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3615","3617","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106412","10.423","","17.525","","5.074","","90","","90","","90","","926.832","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Li2 Ni2 (Mo O4)3","","- Li2 Mo3 Ni2 O12 -","- Li2 Mo3 Ni2 O12 -","- Li8 Mo12 Ni8 O48 -","4","0.5","","Ozima, M.; Zoltai, T.; Sato, S.","The crystal structure of a lithium-nickel molybdate, Li2 Ni2 Mo3 O12 , and the systematics of the structure type","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2175","2181","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106413","19.032","","12.051","","5.852","","90","","90","","90","","1342.18","","","","","","","","","","","","","4","I b a m","-I 2 2c","72","","La4 O3 (As S3)2","","- As2 La4 O3 S6 -","- As2 La4 O3 S6 -","- As8 La16 O12 S24 -","4","0.25","","Palazzi, M.; Jaulmes, S.","Structure d'un oxysulfure a deux cations d'un type nouveau: La4 O3 (As S3 2","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1340","1342","","","","","","","","","","","","","","","","","","","","","","has coordinates","149704","2020-10-21","18:00:00",""
"2106414","13.944","","7.928","","7.041","","90","","90","","90","","778.369","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","(N H4)3 Th F7","","- F7 H12 N3 Th -","- F7 N3 Th -","- F28 N12 Th4 -","4","0.5","","Penneman, R.A.; Ryan, R.R.; Kressin, I.K.","The Crystal Structure of Ammonium Heptafluorothorate, Ammonium Catena-di-mue-fluoro-pentafluorothorate(IV)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2279","2283","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106415","9.78","","16.32","","6.8","","90","","90","","90","","1085.34","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","P4 Se3 I2","","- I2 P4 Se3 -","- I2 P4 Se3 -","- I8 P16 Se12 -","4","0.5","","Penney, G.J.; Sheldrick, G.M.","The Crystal and Molecular Structure of Tetraphosphorus(II) Triselenodiiodide","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2092","2095","","","","","","","","","","","","","","","","","","","","","","has coordinates","149732","2020-10-21","18:00:00",""
"2106416","12.15","","12.33","","8.026","","110.5","","96.3","","138.71","","592.699","","","","","","","","","","","","","5","P -1","-P 1","2","","K2 (U O2)4 Cl4 O2 (O H)2 (H2 O)6","","- Cl4 H14 K2 O18 U4 -","- Cl4 H14 K2 O18 U4 -","- Cl4 H14 K2 O18 U4 -","1","0.5","","Perrin, A.; le Marouille, J. Y.","Structure cristalline et moleculaire du complexe tetranucleaire K2 (U O2)4 Cl4 O2 (O H)2 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2477","2481","","","","","","","","","","","","","","","","","","","","","","has coordinates","189249","2020-10-21","18:00:00",""
"2106417","10.299","","10.299","","10.299","","90","","90","","90","","1092.41","","","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","K0.51 Sb2.67 O6.26","","- K0.51 O6.26 Sb2.67 -","- K0.508 O6.261 Sb2.6696 -","- K4.064 O50.088 Sb21.3568 -","8","0.0416667","","Piffard, Y.; Tournoux, M.; Dion, M.","Structure cristalline du pyrochlore, K0.51 Sb(III)0.67 Sb(V)2 O6.26","Acta Crystallographica B (24,1968-38,1982)","1978","34","","366","368","","","","","","","","","","","","","","","","","","","","","","has coordinates","149747","2020-10-21","18:00:00",""
"2106418","10.242","","7.793","","8.56","","90","","90","","90","","683.224","","","","","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","Ba (H2 P O4)2","","- Ba H4 O8 P2 -","- Ba H4 O8 P2 -","- Ba4 H16 O32 P8 -","4","0.5","","Prelesnik, B.; Herak, R.; Curic, M.","The crystal structure of orthorhombic barium dihydrogenphosphate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","76","78","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106419","9.029","","5.863","","7.815","","96.92","","119.56","","104.92","","332.306","","","","","","","","","","","","","4","P -1","-P 1","2","","Pb (H2 P O4)2","","- H4 O8 P2 Pb -","- O8 P2 Pb -","- O16 P4 Pb2 -","2","1","","Prelesnik, B.; Herak, R.; Curic, M.","Structure of lead bis(dihydrogenphosphate)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","660","662","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106420","8.987","","12.19","","15.659","","90","","61.4","","90","","1506.15","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Mn2 (C O)8 (Ge Mn (C O)5 I)2)","","- C18 Ge2 I2 Mn4 O18 -","- C18 Ge2 I2 Mn4 O18 -","- C36 Ge4 I4 Mn8 O36 -","2","0.5","","Preut, H.; Haupt, H.J.","Octacarbonylbis(mue-(iodo(pentacarbonylmanganio) germanium(IVs)-dimanganese","Acta Crystallographica B (24,1968-38,1982)","1980","36","","678","680","","","","","","","","","","","","","","","","","","","","","","has coordinates","149774","2020-10-21","18:00:00",""
"2106421","7.68","","9.02","","10.33","","78.17","","68.28","","78.57","","644.759","","","","","","","","","","","","","6","P -1","-P 1","2","","Ca (Fe (C N)5 (N O)) (H2 O)4","","- C5 H8 Ca Fe N6 O5 -","- C5 H8 Ca Fe N6 O5 -","- C10 H16 Ca2 Fe2 N12 O10 -","2","1","","Punte, G.; Rigotti, G.; Podjarny, A.D.; Rivero, B.E.","Structure of Calcium Nitroprusside Tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1472","1475","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106422","4.516","","9.779","","2.966","","90","","90","","90","","130.984","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Ga O (O D)","","- D Ga O2 -","- D Ga O2 -","- D4 Ga4 O8 -","4","0.5","","Pye, M.F.; Birtill, J.J.; Dickens, P.G.","alpha Gallium oxide deuteriohydroxide: a powder neutron diffraction investigation","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3224","3226","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106423","5.865","","7.123","","5.619","","90","","92.58","","90","","234.504","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","Na D2 As O4 (D2 O)","","- As D4 Na O5 -","- As D4 Na O5 -","- As2 D8 Na2 O10 -","2","0.5","","Rendle, D.F.; Trotter, J.","Sodium dideuteriumarsenate monodeuterate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2684","2686","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106424","6.479","","10.715","","5.119","","90","","90","","90","","355.374","","","","","","","","","","","","","4","P m n b","-P 2bc 2a","62","","Cd Li2 Si O4","","- Cd Li2 O4 Si -","- Cd Li2 O4 Si -","- Cd4 Li8 O16 Si4 -","4","0.5","","Riekel, C.","Dilithium cadmium orthosilicate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2656","2657","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106425","13.349","","12.52","","6.779","","90","","66.18","","90","","1036.46","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","Tl2 (Fe (C N)5 (N O))","","- C5 Fe N6 O Tl2 -","- C5 Fe N6 O Tl2 -","- C20 Fe4 N24 O4 Tl8 -","4","1","","Rigotti, G.; Punte, G.; Rivero, B.E.","Structure of Thallium Nitroprusside","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1475","1477","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106426","15.802","","5.436","","14.603","","90","","108.13","","90","","1192.12","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Fe2 (Cr O4)3 (H2 O)3","","- Cr3 Fe2 H6 O15 -","- Cr3 Fe2 O15 -","- Cr12 Fe8 O60 -","4","1","","Riou, A.; Bonnin, A.","Structure cristalline de Fe2 (Cr O4)3 (H2 O)3 alpha","Acta Crystallographica B (24,1968-38,1982)","1978","34","","706","709","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106427","7.848","","12.84","","10.785","","90","","90","","90","","1086.79","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","K5 Th F9","","- F9 K5 Th -","- F9 K5 Th -","- F36 K20 Th4 -","4","0.5","","Ryan, R.R.; Penneman, R.A.","The Crystal Structure of Potassium Enneafluorothorate","Acta Crystallographica B (24,1968-38,1982)","1971","27","","829","833","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106428","7.72","","11.449","","11.755","","90","","90","","90","","1038.98","","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Ti Zn16 -","- Ti Zn16 -","- Ti4 Zn64 -","4","0.25","","Saillard, M.; Becle, C.; Develey, G.; Moreau, J.M.; Paccard, D.","The structure of Ti Zn16","Acta Crystallographica B (24,1968-38,1982)","1981","37","","224","226","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106429","7.09","","7.09","","6.32","","90","","90","","90","","317.694","","","","","","","","","","","","","3","I 41/a m d :1","I 4bw 2bw -1bw","141","","Tb (As O4)","","- As O4 Tb -","- As O4 Tb -","- As4 O16 Tb4 -","4","0.125","","Schaefer, W.P.; Will, G.; Mueller-Vogt, G.","Refinement of the crystal structure of terbium arsenate Tb As O4 at 77 K and 5 K by profile analysis from neutron diffraction powder data","Acta Crystallographica B (24,1968-38,1982)","1979","35","","588","592","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106430","10.081","","9.957","","6.321","","90","","90","","90","","634.48","","","","","","","","","","","","","3","F d d d :1","F 2 2 -1d","70","","Tb (As O4)","","- As O4 Tb -","- As O4 Tb -","- As8 O32 Tb8 -","8","0.25","","Schaefer, W.P.; Will, G.; Mueller-Vogt, G.","Refinement of the crystal structure of terbium arsenate Tb As O4 at 77 K and 5 K by profile analysis from neutron diffraction powder data","Acta Crystallographica B (24,1968-38,1982)","1979","35","","588","592","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106431","2.8467","","2.8467","","10.2249","","90","","90","","120","","71.758","","","","","","","","","","","","","1","R -3 m :H","-R 3 2""","166","","","","- O2 -","- O2 -","- O6 -","3","0.0833333","","Schiferl, D.; Cromer, D.T.; Mills, R.L.","Structure of O2 at 5*5 GPa and 299 K","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1329","1332","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106432","13.252","","13.252","","14.81","","90","","90","","120","","2252.42","","","","","","","","","","","","","7","P 63/m m c","-P 6c 2c","194","","K1.6 Ca2 (Na0.9 Mg0.7 Ca0.4) (Al9.1 Si26.9 O72)","","- Al9.1 Ca2.4 K1.6 Mg0.7 Na0.9 O72 Si26.9 -","- Al9.108 Ca2.4 K1.6002 Mg0.7 Na0.9 O72 Si26.892 -","- Al9.108 Ca2.4 K1.6002 Mg0.7 Na0.9 O72 Si26.892 -","1","0.0416667","","Schlenker, J.L.; Pluth, J.J.; Smith, J.V.","Dehydrated natural erionite with stacking faults of the offretite type","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3265","3268","","","","","","","","","","","","","","","","","","","","","","has coordinates","149896","2020-10-21","18:00:00",""
"2106433","12.76","","12.76","","7.34","","90","","90","","120","","1034.97","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","K3 (B3 O6)","","- B3 K3 O6 -","- B3 K3 O6 -","- B18 K18 O36 -","6","0.166667","","Schneider, W.; Carpenter, G.B.","Bond lengths and thermal parameters of potassium metaborate, K3 B3 O6","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1189","1191","","","","","","","","","","","","","","","","","","","","","","has coordinates","149897","2020-10-21","18:00:00",""
"2106434","5.6261","","11.889","","6.473","","98.633","","118.2","","83.344","","376.752","","","","","","","","","","","","","4","P -1","-P 1","2","","Ca (H2 P O4)2 (H2 O)","","- Ca H6 O9 P2 -","- Ca H6 O9 P2 -","- Ca2 H12 O18 P4 -","2","1","","Schroeder, L.W.; Prince, E.; Dickens, B.","Hydrogen bonding in Ca (H2 P O4)2 (H2 O) as determined by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1975","31","","9","12","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106435","5.776","","5.776","","11.82","","90","","90","","120","","341.509","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","Ba5 Ta4 O15","","- Ba5 O15 Ta4 -","- Ba5 O15 Ta4 -","- Ba5 O15 Ta4 -","1","0.0833333","","Shannon, J.; Katz, L.","A Refinement of the structure of barium tantalum oxide, Ba5 Ta4 O15","Acta Crystallographica B (24,1968-38,1982)","1970","26","","102","105","","","","","","","","","","","","","","","","","","","","","","has coordinates","149945","2020-10-21","18:00:00",""
"2106436","9","","9","","7.89","","90","","90","","120","","553.468","","","","","","","","","","","","","4","P -6 2 m","P -6 -2","189","","Ba3 Si4 Nb6 O26","","- Ba3 Nb6 O26 Si4 -","- Ba3 Nb6 O26 Si4 -","- Ba3 Nb6 O26 Si4 -","1","0.0833333","","Shannon, J.; Katz, L.","The structure of barium silicon niobium oxide, Ba3 Si4 Nb6 O26: A Compound with Linear Silicon-Oxygen-Silicon Groups","Acta Crystallographica B (24,1968-38,1982)","1970","26","","105","109","","","","","","","","","","","","","","","","","","","","","","has coordinates","149946","2020-10-21","18:00:00",""
"2106437","10.706","","8.852","","10.663","","90","","109.75","","90","","951.084","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Na2 Co5 (Mo O4)4 Cl4","","- Cl4 Co5 Mo4 Na2 O16 -","- Cl3.908 Co4.924 Mo4.068 Na2.046 O16 -","- Cl7.816 Co9.848 Mo8.136 Na4.092 O32 -","2","0.25","","Smith, G.W.; Melsom, B.G.A.","The refinement of the crystal structure of Na2 Co5 Mo4 Cl4 O16","Acta Crystallographica B (24,1968-38,1982)","1970","26","","449","451","","","","","","","","","","","","","","","","","","","","","","has coordinates","149966","2020-10-21","18:00:00",""
"2106438","12.183","","13.046","","4.39","","90","","90","","90","","697.744","","","","","","","","","","","","","5","P n n m","-P 2 2n","58","","K I Br2 (H2 O)","","- Br2 H2 I K O -","- Br2 H2 I K O -","- Br8 H8 I4 K4 O4 -","4","0.5","","Soled, S.; Carpenter, G.B.","The Crystal Structure of K I Br2 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2556","2559","","","","","","","","","","","","","","","","","","","","","","has coordinates","189208","2020-10-21","18:00:00",""
"2106439","8.759","","7.5","","5.147","","90","","99.49","","90","","333.492","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Na H S O4","","- H Na O4 S -","- Na O4 S -","- Na4 O16 S4 -","4","1","","Sonneveld, E.J.; Visser, J.W.","A new modification of sodium hydrogensulphate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","643","645","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106440","20.788","","13.086","","18.879","","90","","90","","90","","5135.69","","","","","","","","","","","","","4","P c c a","-P 2a 2ac","54","","H3 (P W12 O40) (H2 O)21","","- H45 O61 P W12 -","- H44.98 O61 P W12 -","- H179.92 O244 P4 W48 -","4","0.5","","Spirlet, M.R.; Busing, W.R.","Dodecatungstophosphoric acid-21-water by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1978","34","","907","910","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106441","8.111","","5.7","","15.002","","90","","115.26","","90","","627.263","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Mg Mo2 O7 -","- Mg Mo2 O7 -","- Mg4 Mo8 O28 -","4","1","","Stadnicka, K.; Haber, J.; Kozlowski, R.","The crystal structure of magnesium dimolybdate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3859","3862","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106442","19.48","","6.238","","5.517","","90","","93.28","","90","","669.307","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Zn5 (O H)8 (N O3)2 (H2 O)2","","- H12 N2 O16 Zn5 -","- N2 O16 Zn5 -","- N4 O32 Zn10 -","2","0.25","","Staehlin, W.; Oswald, H.R.","The crystal structure of zinc hydroxide nitrate, Zn5 (O H)8 (N O3)2 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1970","26","","860","863","","","","","","","","","","","","","","","","","","","","","","has coordinates","149982","2020-10-21","18:00:00",""
"2106443","4.789","","8.557","","5.743","","90","","90","","90","","235.345","","","","","","","","","","","","","2","C 2 c m","C -2c 2","40","","","","- Cr O3 -","- Cr O3 -","- Cr4 O12 -","4","0.5","","Stephens, J.S.; Cruickshank, D.W.J.","The crystal structure of (Cr O3)infinite","Acta Crystallographica B (24,1968-38,1982)","1970","26","","222","226","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106444","12.21","","6.258","","7.63","","90","","115.2","","90","","527.523","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","(N H4)2 (Cr O4)","","- Cr H8 N2 O4 -","- Cr H8 N2 O4 -","- Cr4 H32 N8 O16 -","4","0.5","","Stephens, J.S.; Cruickshank, D.W.J.","A reinvestigation of the crystal structure of (N H4)2 Cr O4","Acta Crystallographica B (24,1968-38,1982)","1970","26","","437","439","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106445","14.421","","13.187","","11.596","","114.31","","103.88","","76.45","","1927.96","","","","","","","","","","","","","5","P -1","-P 1","2","","Na4 Mo12 Ge O40 (H2 O)8","","- Ge H16 Mo12 Na4 O48 -","- Ge Mo12 Na4 O48 -","- Ge2 Mo24 Na8 O96 -","2","1","","Strandberg, R.","Multicomponent polyanions. 17. The crystal structure of Na4 Mo12 Ge O40 (H2 O)8 , a compound containing sodium-coordinated dodecamolybdogermanate anions","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3090","3096","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106446","10.307","","10.307","","6.496","","90","","90","","120","","597.642","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Cd4.64 (V O4)3 I1.39","","- Cd4.64 I1.39 O12 V3 -","- Cd4.638 I1.3878 O12 V3 -","- Cd9.276 I2.7756 O24 V6 -","2","0.166667","","Sudarsanan, K.; Wilson, A.J.C.; Young, R.A.","The structures of some cadmium 'apatites' Cd5 (M O4)3 X. I. Determination of the structures of Cd5 (V O4)3 I , Cd5 (P O4)3 Br , Cd5 (As O4)3 Br and Cd5 (V O4)3 Br","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3136","3142","","","","","","","","","","","","","","","","","","","","","","has coordinates","150017","2020-10-21","18:00:00",""
"2106447","9.733","","9.733","","6.468","","90","","90","","120","","530.633","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Cd4.82 (P O4)3 Br1.52","","- Br1.52 Cd4.82 O12 P3 -","- Br1.5234 Cd4.821 O12 P3 -","- Br3.0468 Cd9.642 O24 P6 -","2","0.166667","","Sudarsanan, K.; Young, R.A.; Wilson, A.J.C.","The structures of some cadmium 'apatites' Cd5 (M O4)3 X. I. Determination of the structures of Cd5 (V O4)3 I , Cd5 (P O4)3 Br , Cd5 (AS O4)3 Br and Cd5 (V O4)3 Br","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3136","3142","","","","","","","","","","","","","","","","","","","","","","has coordinates","150018","2020-10-21","18:00:00",""
"2106448","10.1","","10.1","","6.519","","90","","90","","120","","575.91","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Cd4.92 (As O4)3 Br1.54","","- As3 Br1.54 Cd4.92 O12 -","- As3 Br1.5372 Cd4.9206 O12 -","- As6 Br3.0744 Cd9.8412 O24 -","2","0.166667","","Sudarsanan, K.; Wilson, A.J.C.; Young, R.A.","The structures of some cadmium 'apatites' Cd5 (M O4)3 X. I. Determination of the structures of Cd5 (V O4)3 I , Cd5 (P O4)3 Br , Cd5 (AS O4)3 Br and Cd5 (V O4)3 Br","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3136","3142","","","","","","","","","","","","","","","","","","","","","","has coordinates","150019","2020-10-21","18:00:00",""
"2106449","10.173","","10.173","","6.532","","90","","90","","120","","585.43","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Cd4.86 (V O4)3 Br1.41","","- Br1.41 Cd4.86 O12 V3 -","- Br1.4064 Cd4.86 O12 V3 -","- Br2.8128 Cd9.72 O24 V6 -","2","0.166667","","Sudarsanan, K.; Young, R.A.; Wilson, A.J.C.","The structures of some cadmium 'apatites' Cd5 (M O4)3 X. I. Determination of the structures of Cd5 (V O4)3 I , Cd5 (P O4)3 Br , Cd5 (AS O4)3 Br and Cd5 (V O4)3 Br","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3136","3142","","","","","","","","","","","","","","","","","","","","","","has coordinates","150020","2020-10-21","18:00:00",""
"2106450","10.7344","","10.7344","","10.7344","","90","","90","","90","","1236.9","","","","","","","","","","","","","5","F m -3","-F 2 2 3","202","","Tl2 Pb (Cu (N O2)6)","","- Cu N6 O12 Pb Tl2 -","- Cu N6 O12 Pb Tl2 -","- Cu4 N24 O48 Pb4 Tl8 -","4","0.0416667","","Takagi, S.; Joesten, M.D.; Lenhert, P.G.","Thallium lead hexanitrocuprate(II) at 295 K","Acta Crystallographica B (24,1968-38,1982)","1976","32","","326","328","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106451","6.5032","","6.6728","","5.6982","","85.036","","109.997","","105.016","","224.428","","","","","","","","","","","","","4","P -1","-P 1","2","","Na H C2 O4 (H2 O)","","- C2 H3 Na O5 -","- C2 H3 Na O5 -","- C4 H6 Na2 O10 -","2","1","","Tellgren, R.; Thomas, J.O.; Olovsson, I.","Hydrogen bond studies. CX. A neutron diffraction and deformation electron density study of sodium hydrogen oxalate monohydrate, Na H C2 O4 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3500","3504","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106452","6.1736","","6.1237","","8.6507","","90","","90.29","","90","","327.038","","","","","","","","","","","","","3","I 1 2/m 1","-I 2y","12","","","","- Ba2 Bi2 O6 -","- Ba2 Bi2 O6 -","- Ba4 Bi4 O12 -","2","0.25","","Thornton, G.; Jacobson, A.J.","A neutron diffraction determination of the structures of Ba2 Sb(V) Bi(III) O6 and Ba2 Bi(V) Bi(III) O6","Acta Crystallographica B (24,1968-38,1982)","1978","34","","351","354","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106453","9.883","","17.08","","18.92","","90","","98.42","","90","","3159.3","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Ba6 Ti17 O40","","- Ba6 O40 Ti17 -","- Ba6 O40 Ti17 -","- Ba24 O160 Ti68 -","4","0.5","","Tillmanns, E.; Baur, W.H.","The Crystal Structure of Hexabarium 17-Titanate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1645","1654","","","","","","","","","","","","","","","","","","","","","","has coordinates","150078","2020-10-21","18:00:00",""
"2106454","7.3023","","7.3023","","11.2178","","90","","90","","90","","598.173","","","","","","","","","","","","","3","I 4/m c m","-I 4 2c","140","","Ba3 O Si O4","","- Ba3 O5 Si -","- Ba3 O5 Si -","- Ba12 O20 Si4 -","4","0.125","","Tillmanns, E.; Grosse, H.P.","Refinement of tribarium silicate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","649","651","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106455","7.577","","7.577","","7.577","","90","","90","","90","","435.003","","","","","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","(Be4 O) (Te O6)","","- Be4 O7 Te -","- Be4 O7 Te -","- Be16 O28 Te4 -","4","0.0416667","","Troemel, M.; Maetz, J.; Muellner, M.","Berylliumtellurat Be4 Te O7","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3959","3961","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106456","15.567","","15.567","","9.871","","90","","90","","120","","2071.58","","","","","","","","","","","","","5","R 3 :H","R 3","146","","(N H4)3 Sc (Se O4)3","","- H12 N3 O12 Sc Se3 -","- N3 O12 Sc Se3 -","- N18 O72 Sc6 Se18 -","6","0.666667","","Valkonen, J.; Niinisto, L.","Triammonium scandium selenate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","266","268","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106457","18.46","","7.28","","6.712","","90","","90","","90","","902.018","","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Li N H3 O H S O4","","- H4 Li N O5 S -","- H4 Li N O5 S -","- H32 Li8 N8 O40 S8 -","8","1","","Vilminot, S.; Anderson, M.R.; Brown, I.D.","The Crystal Structure of Lithium Hydroxylammonium Sulphate","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2628","2630","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106458","4.295","","12.639","","12.784","","90","","90.36","","90","","693.959","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Sn3 Br F5","","- Br F5 Sn3 -","- Br F5 Sn3 -","- Br4 F20 Sn12 -","4","1","","Vilminot, S.; Granier, W.; le Cot, L.","Environnement de l'etain(II) dans les fluorohalogenures: etude de Sn3 Br F5","Acta Crystallographica B (24,1968-38,1982)","1978","34","","35","37","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106459","20.39","","7.399","","12.84","","90","","90","","90","","1937.11","","","","","","","","","","","","","3","P n 21 a","P -2ac -2n","33","","K2 Fe F5","","- F5 Fe K2 -","- F5 Fe K2 -","- F80 Fe16 K32 -","16","4","","Vlasse, M.; Matejka, G.; Tressaud, A.; Wanklyn, B.M.","The crystal structure of K2 Fe F5","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3377","3380","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106460","16.66","","4.36","","41.34","","90","","100.1","","90","","2956.3","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- In2 Te5 -","- In2 Te5 -","- In24 Te60 -","12","1.5","","Walton, P.D.; Sutherland, H.H.; Hogg, J.H.C.","Indium polytelluride In2 Te5 (II)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","41","45","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106461","4.7924","","4.7924","","16.1933","","90","","90","","90","","371.913","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Eu4 As2 O","","- As2 Eu4 O -","- As2 Eu4 O -","- As4 Eu8 O2 -","2","0.0625","","Wang, Y.; Calvert, L.D.; Taylor, J.B.; Gabe, E.J.","Europium arsenic oxide Eu4 As2 O . A filled La2 Sb structure and its relation to the K2 Ni F4 and Ge Te U types","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3122","3125","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106462","6.941","","6.137","","11.199","","90","","90","","90","","477.043","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Mg (N H4) (P O4) (H2 O)6","","- H13 Mg N O10 P -","- H13 Mg N O10 P -","- H26 Mg2 N2 O20 P2 -","2","0.5","","Whitaker, A.; Jeffery, J.W.","The crystal structure of struvite, Mg N H4 P O4 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1429","1439","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106463","14.04","","14.04","","15.05","","90","","90","","120","","2569.22","","","","","","","","","","","","","2","R -3 :H","-R 3","148","","","","- Ga40.392 Mo7.396 -","- Ga40.392 Mo7.396 -","- Ga121.176 Mo22.188 -","3","0.166667","","Yvon, K.","Mo8 Ga41 another example of ten-coordination of the transition element","Acta Crystallographica B (24,1968-38,1982)","1975","31","","117","120","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106464","9.713","","9.713","","10.213","","90","","90","","120","","834.432","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Cu1.38 Mo3 S4 -","- Cu1.38 Mo3 S4 -","- Cu8.28 Mo18 S24 -","6","0.333333","","Yvon, K.; Paoli, A.; Fluekiger, R.; Chevrel, R.","Positional disorder and non-stoichiometry in Cu2-x Mo3 S4 compounds. I. Single-crystal studies of Cu2-x Mo3 S4 (x=1.1, 0.62, 0.53, 0.17) at room temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3066","3072","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106465","9.735","","9.735","","10.221","","90","","90","","120","","838.872","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Cu1.47 Mo3 S4 -","- Cu1.47 Mo3 S4 -","- Cu8.82 Mo18 S24 -","6","0.333333","","Yvon, K.; Paoli, A.; Fluekiger, R.; Chevrel, R.","Positional disorder and non-stoichiometry in Cu2-x Mo3 S4 compounds. I. Single-crystal studies of Cu2-x Mo3 S4 (x=1.1, 0.62, 0.53, 0.17) at room temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3066","3072","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106466","9.773","","9.773","","10.255","","90","","90","","120","","848.247","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Cu1.83 Mo3 S4 -","- Cu1.83 Mo3 S4 -","- Cu10.98 Mo18 S24 -","6","0.333333","","Yvon, K.; Paoli, A.; Fluekiger, R.; Chevrel, R.","Positional disorder and non-stoichiometry in Cu2-x Mo3 S4 compounds. I. Single-crystal studies of Cu2-x Mo3 S4 (x=1.1, 0.62, 0.53, 0.17) at room temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3066","3072","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106467","6.502","","6.466","","6.481","","95.94","","97.37","","91.33","","268.588","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- Fe Mo3 S4 -","- Fe Mo3 S4 -","- Fe2 Mo6 S8 -","2","1","","Yvon, K.; Chevrel, R.; Sergent, M.","Triclinic Iron Trimolybdenum Tetrasulphide, Containing Fe Pairs","Acta Crystallographica B (24,1968-38,1982)","1980","36","","685","687","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106468","8.54","","7.62","","4.98","","90","","90","","90","","324.073","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Li S O3 F","","- F Li O3 S -","- F Li O3 S -","- F4 Li4 O12 S4 -","4","0.5","","Zak, Z.; Kosicka, M.","The crystal structure of lithium fluorosulphate Li S O3 F","Acta Crystallographica B (24,1968-38,1982)","1978","34","","38","40","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106469","8.701","","8.701","","16.526","","90","","90","","120","","1083.52","","","","","","","","","","","","","2","R -3 :H","-R 3","148","","","","- Rh2 Sm3 -","- Rh2 Sm3 -","- Rh18 Sm27 -","9","0.5","","le Roy, J.; Moreau, J.M.; Paccard, D.; Parthe, E.","r3 t2 compounds(r = rare earth or Y, t = Rh,Pd,Pt) with the rhombohedral Er3 Ni2 structure type","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2414","2417","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106470","7.104","","7.104","","36.597","","90","","90","","90","","1846.93","","","","","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","","","","- Ni2 Y3 -","- Ni2 Y3 -","- Ni32 Y48 -","16","2","","le Roy, J.; Moreau, J.M.; Paccard, D.; Parthe, E.","Y3 Ni2: A new tetragonal phase with Ni-centred trigonal prism","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3406","3409","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106471","5.469","","5.469","","5.469","","70.67","","70.67","","70.67","","141.079","","","","","","","","","","","","","3","R -3 m :R","-P 3* 2","166","","Cs (I Cl2)","","- Cl2 Cs I -","- Cl2 Cs I -","- Cl2 Cs I -","1","0.0833333","","van Bolhuis, F.; Tucker, P.A.","Refinement of the crystal structure of cesium dichloroiodide","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2613","2614","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106472","5.487","","16.226","","5.506","","90","","90","","90","","490.211","","","","","","","","","","","","","3","P c a 21","P 2c -2ac","29","","Bi2 (Mo O6)","","- Bi2 Mo O6 -","- Bi2 Mo O6 -","- Bi8 Mo4 O24 -","4","1","","van den Elzen, A.F.; Rieck, G.D.","Redetermination of the structure of Bi2 Mo O6, koechlinite","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2436","2438","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106473","14.919","","14.919","","7.609","","90","","90","","90","","1693.58","","","","","","","","","","","","","3","I 4","I 4","79","","Ba (Fe F5)","","- Ba F5 Fe -","- Ba F5 Fe -","- Ba16 F80 Fe16 -","16","2","","von der Muehll, R.; Andersson, S.; Galy, J.","Sur quelques fluometallates alcalino-terreux. I. Structure cristalline de Ba Fe F5 et Sr Al F5","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2345","2353","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106474","14.089","","14.089","","7.617","","90","","90","","90","","1511.97","","","","","","","","","","","","","3","I 4","I 4","79","","Sr (Al F5)","","- Al F5 Sr -","- Al F5 Sr -","- Al16 F80 Sr16 -","16","2","","von der Muehll, R.; Andersson, S.; Galy, J.","Sur quelques fluometallates alcalino-terreux. I. Structure cristalline de Ba Fe F5 et Sr Al F5","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2345","2353","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106475","8.045","","8.468","","7.375","","90","","90","","90","","502.422","","","","","","","","","","","","","4","P m 21 b","P -2b -2","26","","N H4 U3 F13","","- F13 H4 N U3 -","- F13 N U3 -","- F26 N2 U6 -","2","0.5","","Abazli, H.; Cousson, A.; Tabuteau, A.; Pages, M.","Fluorure d'Ammonium et d'Uranium(IV): N H4 U3 F13","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2765","2766","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106476","10.53","","10.53","","8.42","","90","","90","","90","","933.617","","","","","","","","","","","","","2","P 4/m n c","-P 4 2n","128","","Na9 (S O4)4 Cl (H2 O2)2","","- O20 S4 -","- O20 S4 -","- O40 S8 -","2","0.125","","Adams, J.M.; Pritchard, R.G.","The crystal structure of (Na2 S O4)4 (H2 O2)2 Na Cl","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1428","1432","","","","","","","","","","","","","","","","","","","","","","has coordinates","150291","2020-10-21","18:00:00",""
"2106477","9.562","","13.087","","10.387","","115.75","","80.9","","112.66","","1080.3","","","","","","","","","","","","","5","P -1","-P 1","2","","K4 Th (C2 O4)4 (H2 O)4","","- C8 H8 K4 O20 Th -","- C8 K4 O20 Th -","- C16 K8 O40 Th2 -","2","1","","Akhtar, M.N.; Smith, A.J.","The crystal structure of tetrapotassium tetraoxalatothorium(IV) tetrahydrate, K4 Th (C2 O4)4 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1361","1366","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106478","13.677","","9.217","","9.326","","90","","132.53","","90","","866.36","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Fe2 (P O4) Cl","","- Cl Fe2 O4 P -","- Cl Fe2 O4 P -","- Cl8 Fe16 O32 P8 -","8","1","","Anderson, J.B.; Kostiner, E.; Rea, J.R.","Unique face-sharing octahedral chains in ferrous chlorophosphate, Fe2 (P O4) Cl","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2427","2431","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106479","9.859","","5.0416","","6.991","","90","","109.478","","90","","327.602","","","","","","","","","","","","","2","P 1 2/c 1","-P 2yc","13","","V3 O5","","- O5 V3 -","- O5 V3 -","- O20 V12 -","4","1","","Asbrink, S.","The crystal structure of and valency distribution in the low-temperature modification of V3 O5. The decisive importance of a few very weak reflexions in a crystal-structure","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1332","1339","","","","","","","","","","","","","","","","","","","","","","has coordinates","150356","2020-10-21","18:00:00",""
"2106480","14.39","","14.39","","14.39","","90","","90","","90","","2979.77","","","","","","","","","","","","","3","I -4 3 d","I -4bd 2c 3","220","","Sc4 (P4 O12)3","","- O36 P12 Sc4 -","- O36 P12 Sc4 -","- O144 P48 Sc16 -","4","0.0833333","","Bagieu-Beucher, M.; Guitel, J.C.","Affinement de la structure cristalline du tetrametaphosphate de scandium: Sc4 (P4 O12)3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1439","1442","","","","","","","","","","","","","","","","","","","","","","has coordinates","150426","2020-10-21","18:00:00",""
"2106481","9.703","","10.667","","6.362","","90","","90","","90","","658.479","","","","","","","","","","","","","3","P n a a","-P 2ac 2bc","56","","Mn (P3 O9)","","- Mn O9 P3 -","- Mn O9 P3 -","- Mn4 O36 P12 -","4","0.5","","Bagieu-Beucher, M.","Structure cristalline du polyphosphate de manganese trivalent Mn (P O3)3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1443","1446","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106482","7.412","","7.412","","13.943","","90","","90","","120","","663.373","","","","","","","","","","","","","7","P 63/m","-P 6c","176","","La K (Fe (C N)6) (H2 O)4","","- C6 H8 Fe K La N6 O4 -","- C6 Fe K La N6 O4 -","- C12 Fe2 K2 La2 N12 O8 -","2","0.166667","","Beall, G.W.; Mullica, D.F.; Milligan, W.O.","The crystal structure of La K Fe (C N)6 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1446","1449","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106483","15.5422","","5.5399","","11.0455","","90","","110.666","","90","","889.846","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Na (Cl O4) (H2 O)","","- Cl H2 Na O5 -","- Cl H2 Na O5 -","- Cl8 H16 Na8 O40 -","8","1","","Berglund, B.; Tellgren, R.; Thomas, J.O.","Hydrogen bond studies. CXVI. A neutron diffraction study of the structure of sodium perchlorate monohydrate, Na Cl O4 * H2 O, at 298 K","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2444","2449","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106484","13.43","","8.34","","17.07","","90","","122.8","","90","","1607.12","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Cu (S C (N H N H2)2)2 (S O4)) (H2 O)4","","- C2 H20 Cu N8 O8 S3 -","- C2 H20 Cu N8 O8 S3 -","- C8 H80 Cu4 N32 O32 S12 -","4","1","","Bigoli, F.; Pellinghelli, M.A.; Tiripicchio Camellini, M.; Tiripicchio, A.","The crystal and molecular structure of sulfatobis(thiocarbonohydrazide- N,S) copper(II) tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","55","59","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106485","6.751","","6.699","","6.451","","94.53","","96.3","","101.28","","282.869","","","","","","","","","","","","","4","P -1","-P 1","2","","Ni S2 O6 (H2 O)6","","- H6 Ni O12 S2 -","- H12 Ni O12 S2 -","- H12 Ni O12 S2 -","1","0.5","","Black, W.H.; Griffith, E.A.H.; Robertson, B.E.","M S2 O6 (H2 O)6 (M = Mg, Ni, Zn)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","615","617","","","","","","","","","","","","","","","","","","","","","","has coordinates","206183","2020-10-21","18:00:00",""
"2106486","6.799","","6.752","","6.491","","94.58","","96.2","","101.47","","288.748","","","","","","","","","","","","","4","P -1","-P 1","2","","Zn S2 O6 (H2 O)6","","- H12 O12 S2 Zn -","- H12 O12 S2 Zn -","- H12 O12 S2 Zn -","1","0.5","","Black, W.H.; Griffith, E.A.H.; Robertson, B.E.","M S2 O6 (H2 O)6 (M = Mg, Ni, Zn)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","615","617","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106487","7.0577","","7.0577","","9.9784","","90","","90","","90","","497.035","","","","","","","","","","","","","3","P 4/m n c","-P 4 2n","128","","K2 (Sn Cl6)","","- Cl6 K2 Sn -","- Cl6 K2 Sn -","- Cl12 K4 Sn2 -","2","0.125","","Boysen, H.; Hewat, A.W.","A neutron powder investigation of the structural changes in K2 Sn Cl6","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1412","1418","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106488","7.33","","7.33","","7.864","","90","","90","","120","","365.917","","","","","","","","","","","","","2","P 63","P 6c","173","","","","- Cu20 Sn6 -","- Cu20 Sn6 -","- Cu20 Sn6 -","1","0.166667","","Brandon, J.K.; Pearson, W.B.; Tozer, D.J.N.","A single-crystal X-ray diffraction of the zeta bronze structure, Cu20 Sn6","Acta Crystallographica B (24,1968-38,1982)","1975","31","","774","779","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106489","13.462","","23.381","","8.94","","90","","100.34","","90","","2768.21","","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","","Ni80.28 V96 Si51.72","","- Ni80.28 Si51.72 V96 -","- Ni80.28 Si51.72 V96 -","- Ni80.28 Si51.72 V96 -","1","0.25","","Brink-Shoemaker, C.; Shoemaker, D.P.","The structure of the I phase, V41 Ni36 Si23, a pseudo superstructure","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1","8","","","","","","","","","","","","","","","","","","","","","","has coordinates","150524","2020-10-21","18:00:00",""
"2106490","16.911","","3.871","","9.334","","90","","113.67","","90","","559.623","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Pa O Br3","","- Br3 O Pa -","- Br3 O Pa -","- Br12 O4 Pa4 -","4","0.5","","Brown, D.; Petcher, T.J.; Smith, A.J.","The Crystal Structure of Protactinium oxytribromide","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1382","1385","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106491","12.381","","12.791","","11.801","","90","","90","","90","","1868.87","","","","","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","Ca K (Co (S2 C2 O2)3) (H2 O)4","","- C6 H8 Ca Co K O10 S6 -","- C6 H8 Ca Co K O10 S6 -","- C24 H32 Ca4 Co4 K4 O40 S24 -","4","1","","Butler, K. R.; Snow, M. R.","The crystal structure of calcium potassium(+)589-tris(dithiooxalato)cob altate(III) tetrahydrate: an application of anomalous dispersion patterson methods","Acta Crystallographica B (24,1968-38,1982)","1975","31","2","354","358","10.1107/S0567740875002798","","","","","","","","","","","","","","","","","","","","","has coordinates","189124","2020-10-21","18:00:00",""
"2106492","6.804","","6.804","","25.6","","90","","90","","120","","1026.36","","","","","","","","","","","","","4","P 3 c 1","P 3 -2""c","158","","Li Ga O2 (H2 O)8","","- Ga H16 Li O10 -","- Ga Li O10 -","- Ga4 Li4 O40 -","4","0.666667","","Caranoni, C.; Capella, L.; Haser, R.; Pepe, G.","Structure du Metagallate de Lithium Octahydrate, Li Ga O2 (H2 O)8","Acta Crystallographica B (24,1968-38,1982)","1981","37","","15","19","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106493","11.318","","3.611","","4.797","","90","","90","","90","","196.05","","","","","","","","","","","","","3","P 21 m n","P -2ab 2ab","31","","Na V2 O5","","- Na O5 V2 -","- Na O5 V2 -","- Na2 O10 V4 -","2","0.5","","Carpy, A.; Galy, J.","Affinement de la structure cristalline du bronze Na V2 O5 alpha'","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1481","1482","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106494","6.206","","6.206","","12.94","","90","","90","","90","","498.377","","","","","","","","","","","","","3","P 4/n c c :2","-P 4a 2ac","130","","Li3 Th F7","","- F7 Li3 Th -","- F7 Li3 Th -","- F28 Li12 Th4 -","4","0.25","","Cousson, A.; Pages, M.; Chevalier, R.","The crystal structure of Li3 Th F7","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1776","1778","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106495","5.345","","14.884","","10.898","","90","","90","","90","","866.99","","","","","","","","","","","","","1","C m c a","-C 2ac 2","64","","Pu19 Os","","- Pu19 -","- Pu19 -","- Pu38 -","2","","","Cromer, D.T.","Plutonium-Osmium my-Pu19 Os","Acta Crystallographica B (24,1968-38,1982)","1978","34","","913","915","","","","","","","","","","","","","","","","","","","","","","has coordinates","150617","2020-10-21","18:00:00",""
"2106496","12.36","","7.248","","11.967","","90","","105.68","","90","","1032.17","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","K2 Te (Te3 O12)","","- K2 O12 Te4 -","- K2 O12 Te4 -","- K8 O48 Te16 -","4","0.5","","Daniel, F.; Moret, J.; Maurin, M.; Philippot, E.","Structure cristalline d un oxotellurate mixte, Te(IV) et Te(VI): K2 Te(IV) Te3(VI) O12. Pentacoordination du tellure(IV) par les atomes d'oxygene","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1782","1786","","","","","","","","","","","","","","","","","","","","","","has coordinates","150638","2020-10-21","18:00:00",""
"2106497","5.4647","","8.6439","","6.2308","","90","","90","","90","","294.32","","","","","","","","","","","","","3","P 21 c n","P -2n 2a","33","","(H3 O) (N O3)","","- H3 N O4 -","- H3 N O4 -","- H12 N4 O16 -","4","1","","Delaplane, R.G.; Taesler, I.; Olovsson, I.","Hydrogen bond studies. XCIII. Oxonium ion in nitric acid monohydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1486","1489","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106498","5.623","","5.623","","9.058","","90","","90","","90","","286.397","","","","","","","","","","","","","3","I -4","I -4","82","","","","- In P S4 -","- In P S4 -","- In2 P2 S8 -","2","0.25","","Diehl, R.; Carpentier, C.D.","The structural chemistry of indium phosphorous chalkogenides","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1097","1105","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106499","6.842","","10.528","","18.266","","90","","107.67","","90","","1253.67","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","In4 (P2 S6)3","","- In4 P6 S18 -","- In4 P6 S18 -","- In8 P12 S36 -","2","0.5","","Diehl, R.; Carpentier, C.D.","The structural chemistry of indium phosphorous chalkogenides","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1097","1105","","","","","","","","","","","","","","","","","","","","","","has coordinates","150666","2020-10-21","18:00:00",""
"2106500","11.116","","12.981","","5.354","","90","","90","","90","","772.565","","","","","","","","","","","","","7","P 21 21 2","P 2 2ab","18","","K2 (Co (N C S)4) (H2 O)3","","- C4 H6 Co K2 N4 O3 S4 -","- C4 H6 Co K2 N4 O3 S4 -","- C8 H12 Co2 K4 N8 O6 S8 -","2","0.5","","Drew, M.G.B.; Othman, A.H.","Potassium tetrakis(isothiocyanato)cobaltate(II) trihydrate; a redetermination","Acta Crystallographica B (24,1968-38,1982)","1975","31","","613","614","","","","","","","","","","","","","","","","","","","","","","has coordinates","189076","2020-10-21","18:00:00",""
"2106501","5.681","","11.993","","17.509","","90","","92.54","","90","","1191.76","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","K3 Na P2 O7 (H2 O)4","","- H8 K3 Na O11 P2 -","- H8 K3 Na O11 P2 -","- H32 K12 Na4 O44 P8 -","4","1","","Dumas, Y.; Escande, A.; Gligne, J.L.","Structure cristalline du pyrophosphate double de potassium et de sodium tetrahydrate: K3 Na P2 O7 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","710","715","","","","","","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2106502","10.604","","8.524","","12.052","","90","","102.2","","90","","1064.76","","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","","Te (S2 O7)2","","- O14 S4 Te -","- O14 S4 Te -","- O56 S16 Te4 -","4","1","","Einstein, F.W.B.; Wilis, A.C.","Structure of Tellurium(IV) Pyrosulphate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","218","220","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106503","11.821","","11.821","","10.889","","90","","90","","120","","1317.73","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","Tl (N O3)3 (H2 O)3","","- H6 N3 O12 Tl -","- H6 N3 O12 Tl -","- H36 N18 O72 Tl6 -","6","0.333333","","Faggiani, R.; Brown, I.D.","Thallium(III) trinitrate trihydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1675","1676","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106504","5.5","","10.327","","4.704","","90","","90","","90","","267.18","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Cu Te O4","","- Cu O4 Te -","- Cu O4 Te -","- Cu4 O16 Te4 -","4","1","","Falck, L.; Lindqvist, O.; Mark, W.","The crystal structure of Cu Te O4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1450","1453","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106505","11.18","","11.18","","8.235","","90","","90","","120","","891.411","","","","","","","","","","","","","2","P 6/m","-P 6","175","","","","- Cu51 Hf14 -","- Cu51 Hf14 -","- Cu51 Hf14 -","1","0.0833333","","Gabathuler, J.P.; Parthe, E.; White, P.","Zr14 Cu51 and Hf14 Cu51 with Gd Ag3.6 structure type","Acta Crystallographica B (24,1968-38,1982)","1975","31","","608","610","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106506","11.24","","7.65","","6.52","","90","","90","","90","","560.629","","","","","","","","","","","","","5","P 21 21 2","P 2 2ab","18","","Rb (Bi (S C N)4)","","- C4 Bi N4 Rb S4 -","- C4 Bi N4 Rb S4 -","- C8 Bi2 N8 Rb2 S8 -","2","0.5","","Galdecki, Z.; Glovka, M.L.; Golinski, B.","Crystal and molecular structure of rubidium tetrathiocyanato bismuthate(III)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2319","2321","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106507","10.6858","","10.6858","","10.6858","","90","","90","","90","","1220.17","","","","","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cu In5 S8 -","- Cu In5 S8 -","- Cu4 In20 S32 -","4","0.0416667","","Gastaldi, L.; Scaramuzza, L.","Single-crystal structure analysis of the spinel copper pentaindium octasulphide","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2751","2753","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106508","21.44","","5.559","","14.338","","90","","122.74","","90","","1437.39","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Cs2 (Mo5 O16)","","- Cs2 Mo5 O16 -","- Cs2 Mo5 O16 -","- Cs8 Mo20 O64 -","4","0.5","","Gatehouse, B.M.; Miskin, B.K.","The crystal structures of cesium pentamolybdate, Cs2 Mo5 O16, and cesium heptamolybdate, Cs2 Mo7 O22","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1293","1299","","","","","","","","","","","","","","","","","","","","","","has coordinates","150878","2020-10-21","18:00:00",""
"2106509","21.54","","5.537","","18.91","","90","","122.71","","90","","1897.68","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Cs2 (Mo7 O22)","","- Cs2 Mo7 O22 -","- Cs2 Mo7 O22 -","- Cs8 Mo28 O88 -","4","0.5","","Gatehouse, B.M.; Miskin, B.K.","The crystal structures of cesium pentamolybdate, Cs2 Mo5 O16, and cesium heptamolybdate, Cs2 Mo7 O22","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1293","1299","","","","","","","","","","","","","","","","","","","","","","has coordinates","150879","2020-10-21","18:00:00",""
"2106510","5.6727","","15.582","","5.5303","","90","","90","","90","","488.834","","","","","","","","","","","","","3","I c m m","-I 2 2b","74","","Sr2 (Fe2 O5)","","- Fe2 O5 Sr2 -","- Fe2 O5 Sr2 -","- Fe8 O20 Sr8 -","4","0.25","","Greaves, C.; Jacobson, A.J.; Tofield, B.C.; Fender, B.E.F.","A powder neutron diffraction investigation of the nuclear and magnetic structure of Sr2 Fe2 O5","Acta Crystallographica B (24,1968-38,1982)","1975","31","","641","646","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106511","7.776","","7.776","","49.86","","90","","90","","90","","3014.84","","","","","","","","","","","","","3","P 4/n c c :2","-P 4a 2ac","130","","","","- Ba5 Fe9 S18 -","- Ba5 Fe9 S18 -","- Ba20 Fe36 S72 -","4","0.25","","Grey, I.E.","The structure of Ba5 Fe9 S18","Acta Crystallographica B (24,1968-38,1982)","1975","31","","45","48","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106512","12.6133","","13.2496","","7.4017","","108.389","","70.409","","112.628","","1050.65","","","","","","","","","","","","","4","P -1","-P 1","2","","Cr4 H2 (S O4)7 (H2 O)24","","- Cr4 H50 O52 S7 -","- Cr4 H48 O52 S7 -","- Cr4 H48 O52 S7 -","1","0.5","","Gustafsson, T.; Lundgren, J.O.; Olovsson, I.","Hydrogen bond studies. CXXXIX. The structure of Cr4 H2 (S O4)7 (H2 O)24","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1323","1326","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106513","11.661","","6.404","","6.694","","90","","105.37","","90","","482.009","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Eu Cl2 (H2 O)2","","- Cl2 Eu H4 O2 -","- Cl2 Eu O2 -","- Cl8 Eu4 O8 -","4","0.5","","Haase, A.; Brauer, G.","Europium dichloride dihydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","290","292","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106514","7.134","","17.651","","7.267","","90","","111.74","","90","","849.991","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Si9.04 Ca11.44 As16","","- As16 Ca11.44 Si9.04 -","- As16 Ca11.44 Si9.04 -","- As16 Ca11.44 Si9.04 -","1","0.25","","Hamon, M.; l'Haridon, P.; Guyader, J.; Laurent, Y.","Etude d'arseniures et phosphures doubles. Structure de Ca10+x Si12-2x As16 (et P16)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","445","449","","","","","","","","","","","","","","","","","","","","","","has coordinates","150946","2020-10-21","18:00:00",""
"2106515","9.4818","","5.4842","","18.182","","90","","101.738","","90","","925.694","","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Fe1.81 Mg0.27 Al3.92 Si2 O10 (O H)4","","- Al3.92 Fe1.81 H4 Mg0.27 O14 Si2 -","- Al3.92 Fe1.81 Mg0.27 O14 Si2 -","- Al15.68 Fe7.24 Mg1.08 O56 Si8 -","4","0.5","","Hanscom, R.H.","Refinement of the crystal structure of monoclinic choritoid","Acta Crystallographica B (24,1968-38,1982)","1975","31","","780","784","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106516","9.691","","6.091","","17.111","","90","","126.4","","90","","812.964","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Na2 Cu (C O3)2 (H2 O)3","","- C2 H6 Cu Na2 O9 -","- C2 H6 Cu Na2 O9 -","- C8 H24 Cu4 Na8 O36 -","4","1","","Harlow, R.L.; Simonsen, S.H.","An independant investigation of the crystal structure of Na2 Cu (C O3)2 (H2 O)3 with diffractiometer data","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1313","1318","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106517","11.45","","6.184","","6.817","","90","","99.46","","90","","476.126","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","K2 (Co (C O3)2 (H2 O)4)","","- C2 H8 Co K2 O10 -","- C2 H8 Co K2 O10 -","- C4 H16 Co2 K4 O20 -","2","0.5","","Harlow, R.L.; Simonsen, S.H.","The crystal and molecular structure of dipotassium trans-dicarbonato-tetraaquocobalt(II), trans-K2 (Co (Co3)2 (H2 O)4)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","466","470","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106518","5.45","","5.45","","8.101","","90","","90","","120","","208.383","","","","","","","","","","","","","4","P -3 1 m","-P 3 2","162","","Ba Sr (Fe4 O8)","","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","1","0.0833333","","Herman-Ronzaud, D.; Bachmann, M.","La structure cristalline de Ba Sr Fe4 O8","Acta Crystallographica B (24,1968-38,1982)","1975","31","","665","668","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106519","20.105","","3.892","","15.432","","90","","90","","90","","1207.53","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Bi6 O7 F Cl3","","- Bi6 Cl3 F O7 -","- Bi6 Cl3 F O7 -","- Bi24 Cl12 F4 O28 -","4","0.5","","Hopfgarten, F.","The Crystal Structure of Bi6 O7 F Cl3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1087","1092","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106520","11.221","","17.529","","9.729","","90","","90","","90","","1913.62","","","","","","","","","","","","","5","C c m 21","C 2c -2c","36","","Co2 (N H3)8 (N H2) (N O2) Cl4 (H2 O)2","","- Cl4 Co2 H30 N10 O4 -","- Cl4 Co2 H28 N10 O4 -","- Cl16 Co8 H112 N40 O16 -","4","0.5","","Huang, C.Y.; Weil, J.A.; Robertson, B.E.","Mue-amido-mue-nitrito-bis(tetraamminecobalt(III)) tetrachloride dihydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","914","916","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106521","13.372","","21.016","","12.083","","120.6","","123.46","","52.46","","2168.01","","","","","","","","","","","","","6","P -1","-P 1","2","","(C H6 N3)4 (Si Mo12 O40) (H2 O)","","- C4 H26 Mo12 N12 O41 Si -","- C4 H24 Mo12 N12 O41 Si -","- C8 H48 Mo24 N24 O82 Si2 -","2","1","","Ichida, H.; Kobayashi, A.; Sasaki, Y.","The structure of tetraguanidium alpha-dodecamolybdosilicate monohydrate, (C H6 N3)4 (Si Mo12 O40) H2 O","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1382","1387","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106522","3.933","","26.726","","5.683","","90","","90","","90","","597.359","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","Sr2 (Nb2 O7)","","- Nb2 O7 Sr2 -","- Nb2 O7 Sr2 -","- Nb8 O28 Sr8 -","4","0.5","","Ishizawa, N.; Marumo, F.; Kawamura, T.; Kimura, M.","The crystal structure of Sr2 Nb2 O78, a compound with perovskite-type slabs","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1912","1915","","","","","","","","","","","","","","","","","","","","","","has coordinates","151049","2020-10-21","18:00:00",""
"2106523","3.94","","27.15","","5.692","","90","","90","","90","","608.879","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","Sr2 (Ta2 O7)","","- O7 Sr2 Ta2 -","- O7 Sr2 Ta2 -","- O28 Sr8 Ta8 -","4","0.5","","Ishizawa, N.; Marumo, F.; Iwai, S.I.","Compounds with perovskite-type slabs. IV. Ferroelectric phase transitions in Sr2 (Ta(1-X) Nbx)2 O7 (X ca. 0.12) and Sr2 Ta2 O7","Acta Crystallographica B (24,1968-38,1982)","1981","37","","26","31","","","","","","","","","","","","","","","","","","","","","","has coordinates","151050","2020-10-21","18:00:00",""
"2106524","3.961","","27.11","","5.678","","90","","90","","90","","609.719","","","","","","","","","","","","","4","C m c 21","C 2c -2","36","","Sr2 (Ta0.88 Nb0.12)2 O7","","- Nb0.24 O7 Sr2 Ta1.76 -","- Nb0.24 O7 Sr2 Ta1.76 -","- Nb0.96 O28 Sr8 Ta7.04 -","4","0.5","","Ishizawa, N.; Iwai, S.I.; Marumo, F.","Compounds with Perovskite-Type Slabs. IV. Ferroelectric Phase Transitions in Sr2 (Ta(1-X) Nbx)2 O7 (X ca. 0.12) and Sr2 Ta2 O7","Acta Crystallographica B (24,1968-38,1982)","1981","37","","26","31","","","","","","","","","","","","","","","","","","","","","","has coordinates","151051","2020-10-21","18:00:00",""
"2106525","6.2173","","6.2173","","12.271","","90","","90","","120","","410.785","","","","","","","","","","","","","3","P 63 2 2","P 6c 2c","182","","Ca (Ta4 O11)","","- Ca O11 Ta4 -","- Ca O11 Ta4 -","- Ca2 O22 Ta8 -","2","0.166667","","Isobe, M.; Marumo, F.; Iwai, S.I.; Kimura, M.","Calcium tetratantalate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","908","910","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106526","10.513","","5.0944","","21.804","","90","","94.71","","90","","1163.82","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- Mn P4 -","- Mn P4 -","- Mn16 P64 -","16","2","","Jeitschko, W.; Donohue, P.C.","High-pressure Mn P4 , a polyphosphide with Mn-Mn pairs","Acta Crystallographica B (24,1968-38,1982)","1975","31","","574","580","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106527","11.4585","","7.7215","","7.2207","","90","","90","","90","","638.864","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Y2 Hf S5","","- Hf S5 Y2 -","- Hf S5 Y2 -","- Hf4 S20 Y8 -","4","0.5","","Jeitschko, W.; Donohue, P.C.","Y2 Hf S5 with ordered U3 Se5 type structure and related compounds","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1890","1895","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106528","5.947","","3.826","","7.051","","90","","90","","90","","160.433","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Mn.997 Co0.974 Ge","","- Co0.974 Ge Mn0.997 -","- Co0.974 Ge Mn0.997 -","- Co3.896 Ge4 Mn3.988 -","4","0.5","","Jeitschko, W.","A high-temperature X-ray study of the displacive phase transition in Mn Co Ge","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1187","1190","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106529","5.316","","4.087","","7.079","","90","","90","","90","","153.802","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Mn0.997 Co0.974 Ge","","- Co0.974 Ge Mn0.997 -","- Co0.974 Ge Mn0.997 -","- Co3.896 Ge4 Mn3.988 -","4","0.5","","Jeitschko, W.","A high-temperature X-ray study of the displacive phase transition in Mn Co Ge","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1187","1190","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106530","6.659","","8.92","","8.806","","90","","96.1","","90","","520.1","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Mn (S O3) (H2 O)3","","- H6 Mn O6 S -","- Mn O6 S -","- Mn4 O24 S4 -","4","1","","Johansson, L.G.; Lindqvist, O.","Manganese(II) sulfite trihydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2739","2741","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106531","4.6721","","4.6721","","4.6721","","85.31","","85.31","","85.31","","101.013","","","","","","","","","","","","","4","R 3 m :R","P 3* -2","160","","Cs (H S O3)","","- Cs H O3 S -","- Cs O3 S -","- Cs O3 S -","1","0.166667","","Johansson, L.G.; Lindqvist, O.; Vannerberg, N.G.","The structure of cesium hydrogensulfite","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2523","2526","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106532","5.667","","5.181","","4.798","","90","","90","","90","","140.873","","","","","","","","","","","","","3","P m m n :1","P 2 2ab -1ab","59","","Rb (N O3)","","- N O3 Rb -","- N O3 Rb -","- N2 O6 Rb2 -","2","0.25","","Kalliomaeki, M.S.; Meisalo, V.P.J.","Structure determination of the high-pressure phases Rb N O3 V, Cs N O3 III and Cs N O3 IV","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2829","2835","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106533","5.837","","5.143","","4.978","","90","","90","","90","","149.438","","","","","","","","","","","","","3","P m m n :1","P 2 2ab -1ab","59","","","","- Cs N O3 -","- Cs N O3 -","- Cs2 N2 O6 -","2","0.25","","Kalliomaeki, M.S.; Meisalo, V.P.J.","Structure Determination of the High-Pressure Phases Rb N O3 V, Cs N O3 III and Cs N O3 IV","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2829","2835","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106534","6.175","","29.175","","3.93","","90","","90","","90","","708.012","","","","","","","","","","","","","2","P b a m","-P 2 2ab","55","","","","- Nb16.8 O42 -","- Nb16.8 O42 -","- Nb16.8 O42 -","1","0.125","","Kato, K.; Tamura, S.","Die Kristallstruktur von T-Nb2 O5","Acta Crystallographica B (24,1968-38,1982)","1975","31","","673","677","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106535","7.519","","10.203","","13.567","","90","","90","","90","","1040.81","","","","","","","","","","","","Synthetic","4","P n m a","-P 2ac 2n","62","","Cu3 Na2 (Si O3)4","","- Cu3 Na2 O12 Si4 -","- Cu3 Na2 O12 Si4 -","- Cu12 Na8 O48 Si16 -","4","0.5","","Kawamura, K.; Kawahara, A.","Crystal structure of synthetic copper sodium silicate: Cu3 Na2 (Si4 O12)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2419","2422","","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2106536","15.134","","10.49","","7.054","","90","","90","","90","","1119.86","","","","","","","","","","","","","6","C m c 21","C 2c -2","36","","K3 (Pt (S O3)2 H Cl2)","","- Cl2 H K3 O6 Pt S2 -","- Cl2 H K3 O6 Pt S2 -","- Cl8 H4 K12 O24 Pt4 S8 -","4","0.5","","Kehr, W.G.; Breitinger, D.K.; Bauer, G.","Tripotassium cis-Dichloro(hydrogendisulfito)platinate(II), K3 (Pt (S O3)2 H Cl2). A Case of an Extremely short Hydrogen Bond O..H..O","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2545","2550","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106537","6.033","","6.033","","8.69","","90","","90","","90","","316.291","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","U3 Si","","- Si U3 -","- Si U3 -","- Si4 U12 -","4","0.125","","Kimmel, G.","Atomic positions in U3 Si","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1351","1353","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106538","4.045","","4.045","","9.9","","90","","90","","120","","140.282","","","","","","","","","","","","","3","P -3","-P 3","147","","Bi2 U O6","","- Bi2 O6 U -","- Bi2 O6 U -","- Bi2 O6 U -","1","0.166667","","Koster, A.S.; Renaud, J.P.P.; Rieck, G.D.","The crystal structures at 295 and 1275 K of bismuth uranate, Bi2 U O6","Acta Crystallographica B (24,1968-38,1982)","1975","31","","127","131","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106539","6.872","","4.009","","9.69","","90","","90.16","","90","","266.957","","","","","","","","","","","","","3","C 1 2 1","C 2y","5","","Bi2 U O6","","- Bi2 O6 U -","- Bi2 O6 U -","- Bi4 O12 U2 -","2","0.5","","Koster, A.S.; Renaud, J.P.P.; Rieck, G.D.","The crystal structures at 295 and 1275 K of bismuth uranate, Bi2 U O6","Acta Crystallographica B (24,1968-38,1982)","1975","31","","127","131","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106540","12.46","","21.3","","12.74","","90","","112.96","","90","","3113.3","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Co (N H3)6 Cl3","","- Cl3 Co H18 N6 -","- Cl3 Co H18 N6 -","- Cl36 Co12 H216 N72 -","12","1.5","","Kruger, G.J.; Reynhardt, E.C.","Hexaamminecobalt(III) chloride","Acta Crystallographica B (24,1968-38,1982)","1978","34","","915","917","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106541","26.0701","","3.5198","","11.7869","","90","","90","","90","","1081.58","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","Nb5 As3","","- As3 Nb5 -","- As3 Nb5 -","- As24 Nb40 -","8","1","","Laohavanich, S.; Thanomkul, S.; Pramatus, S.","Structure refinement of niobium arsenide Nb5 As3","Acta Crystallographica B (24,1968-38,1982)","1981","37","","227","228","","","","","","","","","","","","","","","","","","","","","","has coordinates","151206","2020-10-21","18:00:00",""
"2106542","21.382","","7.286","","9.52","","90","","97.96","","90","","1468.82","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","Ba2 Cu (P O3)6","","- Ba2 Cu O18 P6 -","- Ba2 Cu O18 P6 -","- Ba8 Cu4 O72 P24 -","4","1","","Laugt, M.; Guitel, J.C.","Structure cristalline du polyphosphate de baryum-cuivre Ba2 Cu (P O3)6","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1148","1153","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106543","6.493","","9.53","","9.203","","90","","127.09","","90","","454.257","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Ba (Zr F6)","","- Ba F6 Zr -","- Ba F6 Zr -","- Ba4 F24 Zr4 -","4","1","","Laval, J.P.; Papiernik, R.; Frit, B.","Ba Zr F6- alpha: Une structure a anion complexe (Zr2 F12)4-","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1070","1074","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106544","5.637","","5.637","","10.423","","90","","90","","90","","331.199","","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","Ba3.82 Zr2 F16","","- Ba3.82 F16 Zr2 -","- Ba3.818 F16.1312 Zr2 -","- Ba3.818 F16.1312 Zr2 -","1","0.0625","","Laval, J.P.; Frit, B.","Etude Structurale d'une Phase Non Stoechiometrique Partiellement Desordonnee: Ba(4-Z) Zr(2+Z/2) F16 (0<Z<0.232)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2533","2539","","","","","","","","","","","","","","","","","","","","","","has coordinates","151215","2020-10-21","18:00:00",""
"2106545","8.381","","9.367","","16.855","","97.7","","104.99","","86.19","","1265.95","","","","","","","","","","","","","5","P -1","-P 1","2","","Na7 (Bi Br6) (Bi2 Br10) (H2 O)18","","- Bi3 Br16 H36 Na7 O18 -","- Bi3 Br16 Na7 O18 -","- Bi3 Br16 Na7 O18 -","1","0.5","","Lazarini, F.","Sodium Hexabromobismuthate(III) Decabromodibismuthate 18-Hydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2748","2750","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106546","15.727","","12.328","","9.521","","90","","90","","90","","1845.95","","","","","","","","","","","","","5","P b a m","-P 2 2ab","55","","(Sr (H2 O)8)2 (Bi2 Br10)","","- Bi2 Br10 H32 O16 Sr2 -","- Bi2 Br10 O16 Sr2 -","- Bi4 Br20 O32 Sr4 -","2","0.25","","Lazarini, F.; Leban, I.","Octaaquastrontium(II) Decabromodibismuthate(III)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2745","2747","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106547","10.163","","16.572","","9.624","","105.61","","114.77","","90.32","","1404.44","","","","","","","","","","","","","5","P -1","-P 1","2","","(Li (H2 O)4)2 H (Co4 H12 I3 O24) (H2 O)3","","- Co4 H35 I3 Li2 O35 -","- Co4 I3 Li2 O35 -","- Co8 I6 Li4 O70 -","2","1","","Lebioda, L.; Ciechanowicz-Rutkowska, M.; Baker, L.C.W.; Grochowski, J.","The Structure of (Li (H2 O)4)2 H (Co4 H12 I3 O24) (H2 O)3 - A Heteropoly Periodate Representative of a New Type of Heteropoly Salt","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2530","2533","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106548","17.66","","7.148","","6.817","","90","","112.8","","90","","793.296","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Cu (H2 O)4 (U O2)2 (H Ge O4)2 (H2 O)2","","- Cu Ge2 H14 O18 U2 -","- Cu Ge2 O18 U2 -","- Cu2 Ge4 O36 U4 -","2","0.25","","Legros, J.P.; Jeannin, Y.P.","Coordination de l'uranium par l'ion germanate. I. Structure d'un uranyl germanate de cuivre Cu (H2 O)4 (U O2 H Ge O4)2 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1133","1139","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106549","8.179","","11.515","","19.397","","90","","90","","90","","1826.83","","","","","","","","","","","","","4","F d d d :1","F 2 2 -1d","70","","(U O2)2 Ge O4 (H2 O)2","","- Ge H4 O10 U2 -","- Ge O10 U2 -","- Ge8 O80 U16 -","8","0.25","","Legros, J.P.; Jeannin, Y.P.","Coordination de l'uranium par l'ion germanate. II. Structure du germanate d'uranyle dihydrate (U O2)2 Ge O4 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1140","1143","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106550","10.103","","10.944","","10.021","","121.4","","104.7","","63.8","","848.156","","","","","","","","","","","","","5","P -1","-P 1","2","","K6 ((U O2)2 (C2 O4)5) (H2 O)10","","- C10 H20 K6 O34 U2 -","- C10 H20 K6 O34 U2 -","- C10 H20 K6 O34 U2 -","1","0.5","","Legros, J. P.; Jeannin, Y. P.","Structure de l'ion my-oxalato-bis(dioxalatodioxouranium(VI), ((U O2)2 (C2 O4)5 )(6-)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2497","2503","","","","","","","","","","","","","","","","","","","","","","has coordinates","189249","2020-10-21","18:00:00",""
"2106551","9.21","","11.88","","10.08","","90","","93.1","","90","","1101.29","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Cd Cl2 (H2 O)2.5","","- Cd Cl2 H5 O2.5 -","- Cd Cl2 O2.5 -","- Cd8 Cl16 O20 -","8","2","","Leligny, H.; Monier, J.C.","Structure de Cd Cl2 (H2 O)2.5","Acta Crystallographica B (24,1968-38,1982)","1975","31","","728","732","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106552","4","","4","","25.32","","90","","90","","120","","350.844","","","","","","","","","","","","","2","R 3 m :H","R 3 -2""","160","","","","- In Se -","- In Se -","- In6 Se6 -","6","0.333333","","Likforman, A.; Carre, D.; Bachet, J.E.; Bachet, B.","Structure cristalline du monoseleniure d'indium In Se","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1252","1254","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106553","9.32","","9.32","","14.486","","90","","90","","120","","1089.71","","","","","","","","","","","","","2","R -3 :H","-R 3","148","","Te4 O9","","- O9 Te4 -","- O9 Te4 -","- O54 Te24 -","6","0.333333","","Lindqvist, O.; Mark, W.; Moret, J.","The crystal structure of Te4 O9","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1255","1259","","","","","","","","","","","","","","","","","","","","","","has coordinates","151271","2020-10-21","18:00:00",""
"2106554","3.486","","3.486","","24.92","","90","","90","","120","","262.261","","","","","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","(Yb0.5 Eu0.5) Fe2 O4","","- Eu0.5 Fe2 O4 Yb0.5 -","- Eu0.5 Fe2 O4 Yb0.5 -","- Eu1.5 Fe6 O12 Yb1.5 -","3","0.0833333","","Malaman, B.; Aubry, J.; Evrard, O.; Tannieres, N.","Structure cristalline de la phase Yb0.5 Eu0.5 Fe2 O4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1310","1312","","","","","","","","","","","","","","","","","","","","","","has coordinates","151308","2020-10-21","18:00:00",""
"2106555","17.539","","3.931","","12.847","","90","","108","","90","","842.395","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Cu4 Bi5 S10","","- Bi5 Cu4 S10 -","- Bi5 Cu4 S10 -","- Bi10 Cu8 S20 -","2","0.25","","Mariolacos, K.; Kupcik, V.; Ohmasa, M.; Miehe, G.","The crystal structure of Cu4 Bi5 S10 and its relation to the structures of hodrushite and cuprobismutite","Acta Crystallographica B (24,1968-38,1982)","1975","31","","703","708","","","","","","","","","","","","","","","","","","","","","","has coordinates","151321","2020-10-21","18:00:00",""
"2106556","34.09","","34.09","","17.664","","90","","90","","120","","17777.6","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Hf18 O10 (O H)26 (S O4)13 (H2 O)33","","- H92 Hf18 O121 S13 -","- Hf18 O121 S13 -","- Hf108 O726 S78 -","6","0.5","","Mark, W.; Hansson, M.","The crystal structure of Hf18 O10 (O H)26 (S O4)13 (H2 O)33","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1101","1108","","","","","","","","","","","","","","","","","","","","","","has coordinates","151323","2020-10-21","18:00:00",""
"2106557","8.39","","12.41","","13.32","","90","","90","","90","","1386.88","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Ni (S2 N2 H)2","","- H2 N4 Ni S4 -","- H2 N4 Ni S4 -","- H16 N32 Ni8 S32 -","8","1","","Mayer, K.F.; Weiss, J.","Bis(dithionitrito-S-amido)nickel - A new (beta-) modification","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1999","2000","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106558","8.54","","10.263","","14.547","","90","","90","","90","","1274.99","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Na2 (B4 O6 (O H)2)","","- B4 H2 Na2 O8 -","- B4 H2 Na2 O8 -","- B32 H16 Na16 O64 -","8","1","","Menchetti, S.; Sabelli, C.","The crystal structure of Na2 (B4 O6 (O H)2)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1080","1084","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106559","16.488","","16.488","","10.663","","90","","90","","90","","2898.78","","","","","","","","","","","","","5","I 41/a :2","-I 4ad","88","","Na6 (Pd (S O3)4) (H2 O)2","","- H4 Na6 O14 Pd S4 -","- H2 Na6 O14 Pd S4 -","- H16 Na48 O112 Pd8 S32 -","8","0.5","","Messer, D.; Breitinger, D.K.; Haegler, W.","Hexasodium tetrasulfitopalladate(II) dihydrate, Na6 Pd (S O3)4 (H2 O)2: A structure with a pronounced rod packing","Acta Crystallographica B (24,1968-38,1982)","1981","37","","19","23","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106560","10.6914","","3.7963","","3.3457","","90","","92.625","","90","","135.652","","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Ba0.159 Bi0.841 Ti O2.5","","- Ba0.159 Bi0.841 O2.5 Ti -","- Ba0.1592 Bi0.8408 O2.5 Ti -","- Ba0.6368 Bi3.3632 O10 Ti4 -","4","0.5","","Michiue, Y.; Yamamoto, A.; Onoda, M.; Yamane, H.; Akashi, T.; Sato, A.; Goto, T.","Incommensurate crystallographic shear structure of Ba(x) Bi(2-2x) Ti(4-x) O(11-4x) (x = 0.275)","Acta Crystallographica B (39,1983-)","2005","61","","145","153","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106561","5.836","","3.552","","4.247","","90","","109.33","","90","","83.075","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Lu O (O H)","","- H Lu O2 -","- Lu O2 -","- Lu2 O4 -","2","0.5","","Milligan, W.O.; Mullica, D.F.; Hall, M.A.","Structural Refinement of Lutetium Hydroxide Oxide","Acta Crystallographica B (24,1968-38,1982)","1980","36","","3086","3088","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106562","9.771","","9.047","","8.746","","90","","102.67","","90","","754.305","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- P4 S4 -","- P4 S4 -","- P16 S16 -","4","0.5","","Minshall, P.C.; Sheldrick, G.M.","Alpha-tetraphosphorous tetrasulphide","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1326","1328","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106563","12.248","","9.389","","3.975","","90","","90","","90","","457.111","","","","","","","","","","","","","2","P n n m","-P 2 2n","58","","","","- Co2 Y3 -","- Co2 Y3 -","- Co8 Y12 -","4","0.5","","Moreau, J.M.; Paccard, D.; Parthe, E.","The orthorombic structure of Y3 Co2, a shift structure variation of the monoclinic Dy3Ni2-type","Acta Crystallographica B (24,1968-38,1982)","1975","31","","747","749","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106564","8.283","","7.05","","5.037","","85.4","","102.13","","110.29","","269.717","","","","","","","","","","","","","3","P -1","-P 1","2","","Li2 W2 O7","","- Li2 O7 W2 -","- Li2 O7 W2 -","- Li4 O14 W4 -","2","1","","Morikawa, H.; Okada, K.; Marumo, F.; Iwai, S.I.","The crystal structure of Li2 W2 O7","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1451","1454","","","","","","","","","","","","","","","","","","","","","","has coordinates","151373","2020-10-21","18:00:00",""
"2106565","9.787","","9.161","","5.296","","90","","111.42","","90","","442.035","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Zn Si O3","","- O3 Si Zn -","- O3 Si Zn -","- O24 Si8 Zn8 -","8","1","","Morimoto, N.; Akimoto, S.; Syono, Y.; Nakajima, Y.; Matsui, Y.","Crystal structures of pyroxene-type Zn Si O3 and Zn Mg Si2 O6","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1041","1049","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106566","18.204","","9.087","","5.278","","90","","90","","90","","873.085","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Zn Si O3","","- O3 Si Zn -","- O3 Si Zn -","- O48 Si16 Zn16 -","16","2","","Morimoto, N.; Akimoto, S.; Syono, Y.; Nakajima, Y.; Matsui, Y.","Crystal structures of pyroxene-type Zn Si O3 and Zn Mg Si2 O6","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1041","1049","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106567","18.201","","8.916","","5.209","","90","","90","","90","","845.317","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Zn Mg Si2 O6","","- Mg O6 Si2 Zn -","- Mg O6 Si2 Zn -","- Mg8 O48 Si16 Zn8 -","8","1","","Morimoto, N.; Nakajima, Y.; Syono, Y.; Akimoto, S.; Matsui, Y.","Crystal structures of pyroxene-type Zn Si O3 and Zn Mg Si2 O6","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1041","1049","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106568","4.66325","","4.66325","","12.23875","","90","","90","","90","","266.143","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","Ce1.80 Rh0.98 In8","","- Ce1.8 In8 Rh0.98 -","- Ce1.798 In8 Rh0.982 -","- Ce1.798 In8 Rh0.982 -","1","0.0625","","Moshopoulou, E.G.; Ibberson, R.M.; Sarrao, J.L.; Fisk, Z.; Thompson, J.D.","Structure of Ce2 Rh In8: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica B (39,1983-)","2006","62","","173","189","","","","","","","","","","","","","","","","","","","","","","has coordinates","151380","2020-10-21","18:00:00",""
"2106569","15.699","","15.699","","15.699","","90","","90","","90","","3869.15","","","","","","","","","","","","","3","F 41 3 2","F 4d 2 3","210","","Te (O H)6","","- H6 O6 Te -","- H6 O6 Te -","- H192 O192 Te32 -","32","0.333333","","Mullica, D.F.; Korp, J.D.; Mulligan, W.O.; Beall, G.W.; Bernal, I.","Neutron Structural Refinement of Cubic Orthotelluric Acid","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2565","2570","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106570","7.541","","7.541","","13.955","","90","","90","","120","","687.256","","","","","","","","","","","","","6","P 63/m m c","-P 6c 2c","194","","La (Fe (C N)6) (H2 O)4","","- C6 H8 Fe La N6 O4 -","- C6 Fe La N6 O4.0001 -","- C12 Fe2 La2 N12 O8.0002 -","2","0.0833333","","Mullica, D.F.; Milligan, W.O.; Garner, R.L.","Refined crystal structure of lanthanum hexacyanoferrate(III) tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2561","2564","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106571","12.4","","15.65","","12.05","","90","","90","","90","","2338.42","","","","","","","","","","","","","5","P b c n","-P 2n 2ab","60","","K3 (Rh Cl6) (H2 O)","","- Cl6 H2 K3 O Rh -","- Cl6 H2 K3 O Rh -","- Cl48 H16 K24 O8 Rh8 -","8","1","","Murray-Rust, P.; Murray-Rust, J.","The structure of K3 Rh Cl6 (H2 O); a comparison of two independent X-ray structure determinations","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1037","1040","","","","","","","","","","","","","","","","","","","","","","has coordinates","194474","2020-10-21","18:00:00",""
"2106572","9.902","","18.7","","4.095","","90","","90","","90","","758.261","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Er Se F","","- Er F Se -","- Er F Se -","- Er12 F12 Se12 -","12","1.5","","Nguyen, H.D.; Dagron, C.; Laruelle, P.","Etude structurale des polytypes a deux anions L Se F (L= Y, Ho, Er ) . I. Structure cristalline du polytype orthorhombique a six couches du fluoroseleniure d'erbium Er Se F 60","Acta Crystallographica B (24,1968-38,1982)","1975","31","","514","518","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106573","9.962","","13.001","","4.106","","90","","90","","104.92","","513.864","","","","","","","","","","","","","3","P 1 1 21/m","-P 2c","11","","Y Se F","","- F Se Y -","- F Se Y -","- F8 Se8 Y8 -","8","2","","Nguyen, H.D.; Laruelle, P.; Dagron, C.","Etude structurale des polytypes a deux anions L Se F (L= Y, Ho, Er ). II. Structure cristalline du fluoroseleniure d'yttrium YSeF, polotype monoclinique a quatre couches 4m","Acta Crystallographica B (24,1968-38,1982)","1975","31","","519","521","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106574","14.876","","14.876","","17.218","","90","","90","","90","","3810.26","","","","","","","","","","","","","5","P 42/n :2","-P 4bc","86","","(N H4)2 (Cu (H2 O)6) (Cu S O3)4","","- Cu5 H20 N2 O18 S4 -","- Cu5 N2 O18 S4 -","- Cu40 N16 O144 S32 -","8","1","","Nyberg, B.","The crystal structure of (N H4)2 (Cu (H2 O)6) (Cu S O3)4","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1418","1421","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106575","7.216","","11.899","","14.716","","90","","90","","90","","1263.56","","","","","","","","","","","","","3","C m c a","-C 2ac 2","64","","Na2 (W2 O7)","","- Na2 O7 W2 -","- Na2 O7 W2 -","- Na16 O56 W16 -","8","","","Okada, K.; Morikawa, H.; Marumo, F.; Iwai, S.I.","Disodium ditungstate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1200","1201","","","","","","","","","","","","","","","","","","","","","","has coordinates","151425","2020-10-21","18:00:00",""
"2106576","10.342","","10.342","","13.27","","90","","90","","120","","1229.17","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Pb3 Rh7 O15","","- O15 Pb3 Rh7 -","- O15 Pb3 Rh7 -","- O60 Pb12 Rh28 -","4","0.166667","","Omaly, J.; Kohlmuller, R.; Batail, P.; Chevalier, R.","Structure de l'oxyde de plomb et de rhodium Ob3 Rh7 O15","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1040","1044","","","","","","","","","","","","","","","","","","","","","","has coordinates","151433","2020-10-21","18:00:00",""
"2106577","6.56","","23.057","","6.978","","90","","90.08","","90","","1055.45","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","K2.6 Li5.4 (Li4 Si16 O38) (H2 O)4.3","","- K2.23 Li10.28 O41.784 Si16 -","- K2.23 Li10.28 O41.784 Si16 -","- K2.23 Li10.28 O41.784 Si16 -","1","0.25","","Park, S.-H.; Boysen, H.; Parise, J.B.","Structural disorder of a new zeolite-like lithosilicate, K2.6 Li5.4 [Li4 Si16 O38] . 4.3H2 O","Acta Crystallographica B (39,1983-)","2006","62","","42","51","","","","","","","","","","","","","","","","","","","","","","has coordinates","151454","2020-10-21","18:00:00",""
"2106578","7.527","","7.527","","7.444","","90","","90","","90","","421.745","","","","","","","","","","","","","5","I -4 2 d","I -4 2bw","122","","((N H4)0.67 Tl0.33) (H2 P O4)","","- H4.68 N0.67 O4 P Tl0.33 -","- N0.67 O4 P Tl0.33 -","- N2.68 O16 P4 Tl1.32 -","4","0.25","","Pepe, G.; Oddon, Y.; Tranquard, A.","Dihydrogenoorthophosphate de thallium(I) et d'ammonium (N H4)0.67 Tl0.33 H2 P O4","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2761","2763","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106579","10.091","","7.666","","7.866","","90","","106.66","","90","","582.952","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ga4 Fe3","","- Fe3 Ga4 -","- Fe3 Ga4 -","- Fe18 Ga24 -","6","0.75","","Philippe, M.J.; Roques, B.; Malaman, B.","Structures cristallines des phases Fe3 Ga4 et Cr3 Ga4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","477","482","","","","","","","","","","","","","","","","","","","","","","has coordinates","151495","2020-10-21","18:00:00",""
"2106580","10.135","","7.845","","7.986","","90","","106","","90","","610.362","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Cr3 Ga4 -","- Cr3 Ga4 -","- Cr18 Ga24 -","6","0.75","","Philippe, M.J.; Roques, B.; Malaman, B.; Protas, J.; Courtois, A.","Structures cristallines des phases Fe3 Ga4 et Cr3 Ga4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","477","482","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106581","17.426","","16.062","","13.592","","90","","90","","90","","3804.35","","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Ca2 (U O2)3 (P O4)2 (O H)4 (H2 O)4","","- Ca2 H12 O22 P2 U3 -","- Ca2 O22 P2 U3 -","- Ca16 O176 P16 U24 -","8","1","","Piret, P.; Declercq, J.P.","Phurcalite","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1677","1679","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106582","3.066045","","3.066045","","22.59311","","90","","90","","120","","183.935","","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","166","","(Co4 Al2 (O H)12 C O3 (H2 O)3)0.5","","- C0.5 H9 Al Co2 O9 -","- C0.46722 Al0.93441 Co2.04471 O8.99286 -","- C0.46722 Al0.93441 Co2.04471 O8.99286 -","1","0.0277778","","Radha, A.V.; Kamath, P.V.; Shivakumara, C.","Order and disorder among the layered double hydroxides: A combined Rietveld and DIFFaX approach","Acta Crystallographica B (39,1983-)","2007","63","","243","250","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106583","4.9776","","4.9776","","13.9647","","90","","90","","120","","299.642","","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","V2 O3","","- O3 V2 -","- O3 V2 -","- O18 V12 -","6","0.166667","","Robinson, W.R.","High-temperature crystal chemistry of V2 O3 and 1% chromium- doped V2 O3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1153","1160","","","","","","","","","","","","","","","","","","","","","","has coordinates","151552","2020-10-21","18:00:00",""
"2106584","4.9974","","4.9974","","13.926","","90","","90","","120","","301.193","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","(Cr0.01 V0.99)2 O3","","- Cr0.02 O3 V1.98 -","- Cr0.02 O3 V1.98 -","- Cr0.12 O18 V11.88 -","6","0.166667","","Robinson, W.R.","High-temperature crystal chemistry of V2 O3 and 1% chromium-doped V2 O3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1153","1160","","","","","","","","","","","","","","","","","","","","","","has coordinates","151553","2020-10-21","18:00:00",""
"2106585","16.347","","5.847","","5.108","","115.66","","95.15","","89.21","","438.13","","","","","","","","","","","","","2","P -1","-P 1","2","","","","- Mn P4 -","- Mn P4 -","- Mn6 P24 -","6","3","","Ruehl, R.; Jeitschko, W.","Stacking Variants of Mn P4: Preparation and Structure of 6-Mn P4","Acta Crystallographica B (24,1968-38,1982)","1981","37","","39","44","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106586","13.057","","13.057","","5.665","","90","","90","","90","","965.799","","","","","","","","","","","","","6","I 4/m c m","-I 4 2c","140","","Cs2 (Pt (C N)4) (F H F)0.39","","- C4 H0.39 Cs2 F0.78 N4 Pt -","- C4 Cs2 F0.78 N4 Pt -","- C16 Cs8 F3.12 N16 Pt4 -","4","0.125","","Schultz, A.J.; Williams, J.M.; Gerrity, D.P.","Structural studies of precursor and partially oxidized conducting complexes. XVI. An X-ray diffraction study of dicesium tetracyanoplatinate hydrogendifluoride Cs2 (Pt (C N)4) (F H F)0.39","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1673","1674","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106587","9.243","","22.885","","8.886","","90","","90","","90","","1879.62","","","","","","","","","","","","","4","F d d 2","F 2 -2d","43","","(Zn Cl2)2 (H Cl) (H2 O)2","","- Cl5 H5 O2 Zn2 -","- Cl5 O2 Zn2 -","- Cl40 O16 Zn16 -","8","0.5","","Selenius, C.O.; Delaplane, R.G.","A refinement of zinc dichloride-hydrochloric acid-water (2:1:2)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1330","1332","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106588","9.3069","","8.9152","","8.7838","","102.25","","100.2","","113.1","","627.041","","","","","","","","","","","","","4","P -1","-P 1","2","","Cu9 Na6 (P O4)8","","- Cu9 Na6 O32 P8 -","- Cu9 Na6 O32 P8 -","- Cu9 Na6 O32 P8 -","1","0.5","","Senga, Y.; Kawahara, A.","The Structure of Synthetic Copper Sodium Phosphate: Cu9 Na6 (P O4)8","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2555","2558","","","","","","","","","","","","","","","","","","","","","","has coordinates","151611","2020-10-21","18:00:00",""
"2106589","8.9097","","8.9097","","8.7153","","90","","90","","90","","691.845","","","","","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","","","","- Mn5 Si2 -","- Mn5 Si2 -","- Mn40 Si16 -","8","1","","Shoemaker, C.B.; Shoemaker, D.P.","Crystal structure of Mn5 Si2 and the d phase (V-Fe-Si)*","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2306","2313","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106590","10.039","","10.039","","2.943","","90","","90","","90","","296.6","","","","","","","","","","","","","7","I 4/m","-I 4","87","","Ba0.98 Ca0.03 Zr0.02 (Al1.10 Ni0.48 Ti6.4) O16","","- Al1.1 Ba0.98 Ca0.03 Ni0.48 O16 Ti6.4 Zr0.02 -","- Al1.104 Ba0.98 Ca0.032 Ni0.48 O16 Ti6.4 Zr0.02 -","- Al1.104 Ba0.98 Ca0.032 Ni0.48 O16 Ti6.4 Zr0.02 -","1","0.0625","","Sinclair, W.; McLaughlin, G.M.; Ringwood, A.E.","The Structure and Chemistry of a Barium Titanate Hollandite-Type Phase","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2913","2918","","","","","","","","","","","","","","","","","","","","","","has coordinates","151661","2020-10-21","18:00:00",""
"2106591","9.402","","17.846","","5.282","","90","","90","","90","","886.257","","","","","","","","","","","","","2","F d d d :2","-F 2uv 2vw","70","","","","- Co In2 -","- Co In2 -","- Co16 In32 -","16","0.5","","Stadelmaier, H.H.; Manaktala, H.K.","Intermetallic Co In2 , a representivtative of the Cu Mg2 structure type","Acta Crystallographica B (24,1968-38,1982)","1975","31","","374","378","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106592","7.7446","","7.7174","","8.2481","","90","","119.96","","90","","427.1","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Hg (Se O4) (H2 O)","","- H2 Hg O5 Se -","- H2 Hg O5 Se -","- H8 Hg4 O20 Se4 -","4","1","","Stalhandske, C.","A neutron diffraction study of mercury(II) selenate monohydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1408","1411","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106593","9.564","","9.564","","6.816","","90","","90","","120","","539.932","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Ca9.7 (P6 O23.81) Cl2.35 (O H)2.01","","- Ca9.6964 Cl2.348 O2.008 -","- Ca9.6964 Cl2.348 O2.008 -","- Ca9.6964 Cl2.348 O2.008 -","1","0.0833333","","Sudarsanan, K.; Young, R.A.","Structural interactions of F, Cl and O H in apatites","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1401","1407","","","","","","","","","","","","","","","","","","","","","","has coordinates","151706","2020-10-21","18:00:00",""
"2106594","9.488","","9.488","","6.855","","90","","90","","120","","534.426","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Ca4.905 (P O4)3.014 Cl.595 (O H)1.67","","- Ca4.9055 Cl0.594 O1.672 -","- Ca4.9055 Cl0.594 O1.672 -","- Ca9.811 Cl1.188 O3.344 -","2","0.166667","","Sudarsanan, K.; Young, R.A.","Structural interactions of F, Cl and OH in Apatites","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1401","1407","","","","","","","","","","","","","","","","","","","","","","has coordinates","151707","2020-10-21","18:00:00",""
"2106595","9.541","","9.541","","6.838","","90","","90","","120","","539.073","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Ca9.54 P5.98 O23.58 Cl1.60 (O H)2.74","","- Ca9.5384 Cl1.5984 O2.74 -","- Ca9.5384 Cl1.5984 O2.74 -","- Ca9.5384 Cl1.5984 O2.74 -","1","0.0833333","","Sudarsanan, K.; Young, R.A.","Structural interactions of F, Cl and OH in Apatites","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1401","1407","","","","","","","","","","","","","","","","","","","","","","has coordinates","151708","2020-10-21","18:00:00",""
"2106596","9.4215","","9.4215","","6.8739","","90","","90","","120","","528.414","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Ca4.895 (P O4)2.995 Cl.23 F.77 (O H).35","","- Ca4.8938 Cl0.2262 O0.1748 -","- Ca4.8938 Cl0.2262 O0.1748 -","- Ca9.7876 Cl0.4524 O0.3496 -","2","0.166667","","Sudarsanan, K.; Young, R.A.","Structural interactions of F, Cl and OH in Apatites","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1401","1407","","","","","","","","","","","","","","","","","","","","","","has coordinates","151709","2020-10-21","18:00:00",""
"2106597","9.483","","9.483","","6.78","","90","","90","","120","","528.022","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Ca9.53 P5.84 O23.33 Cl1.36 (O H)1.65 F0.57","","- Ca9.5268 Cl1.3624 O1.648 -","- Ca9.5268 Cl1.3624 O1.648 -","- Ca9.5268 Cl1.3624 O1.648 -","1","0.0833333","","Sudarsanan, K.; Young, R.A.","Structural interactions of F, Cl and OH in Apatites","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1401","1407","","","","","","","","","","","","","","","","","","","","","","has coordinates","151710","2020-10-21","18:00:00",""
"2106598","9.4845","","14.6836","","3.4355","","90","","90","","90","","478.45","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","H N O3 (H2 O)3","","- H7 N O6 -","- H7 N O6 -","- H28 N4 O24 -","4","1","","Taesler, I.; Delaplane, R.G.; Olovsson, I.","Hydrogen bond studies. XCIV. Diaquaoxonium ion in nitric acid trihydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1489","1492","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106599","11.219","","10.728","","10.685","","90","","90","","90","","1286.02","","","","","","","","","","","","","5","F m m m","-F 2 2","69","","K2 Ba (Cu (N O2)6)","","- Ba Cu K2 N6 O12 -","- Ba Cu K2 N6 O12 -","- Ba4 Cu4 K8 N24 O48 -","4","0.125","","Takagi, S.; Joesten, M.D.","Potassium barium hexanitrocuprate(II) at 295 K","Acta Crystallographica B (24,1968-38,1982)","1975","31","","596","598","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106600","10.4301","","10.4621","","10.9368","","90","","90","","90","","1193.43","","","","","","","","","","","","","5","F m m m","-F 2 2","69","","K2 Sr (Cu (N O2)6)","","- Cu K2 N6 O12 Sr -","- Cu K2 N6 O12 Sr -","- Cu4 K8 N24 O48 Sr4 -","4","0.125","","Takagi, S.; Joesten, M.D.; Lenhert, P.G.","Potassium strontium hexanitrocuprate(II) and potassium strontium hexanitronickelate(II)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2524","2526","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106601","10.5063","","10.5063","","10.5063","","90","","90","","90","","1159.71","","","","","","","","","","","","","5","F m -3","-F 2 2 3","202","","K2 Sr (Ni (N O2)6)","","- K2 N6 Ni O12 Sr -","- K2 N6 Ni O12 Sr -","- K8 N24 Ni4 O48 Sr4 -","4","0.0416667","","Takagi, S.; Joesten, M.D.; Lenhert, P.G.","Potassium strontium hexanitrocuprate(II) and potassium strontium hexanitronickelate(II)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2524","2526","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106602","7.674","","11.455","","11.014","","90","","92.44","","90","","967.315","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(N H4)2 Ca3 (P2 O7)2 (H2 O)6","","- Ca3 H20 N2 O20 P4 -","- Ca3 H20 N2 O20 P4 -","- Ca6 H40 N4 O40 P8 -","2","0.5","","Takagi, S.; Mathew, M.; Brown, W.E.","The Structure of Diammonium Tricalcium Bis(Pyrophosphate) Hexahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2526","2529","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106603","5.629","","5.629","","4.811","","90","","90","","120","","132.017","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Ba Ni O3 -","- Ba Ni O3 -","- Ba2 Ni2 O6 -","2","0.0833333","","Takeda, Y.; Kanamaru, F.; Shimada, M.; Koizumi, M.","Crystal structure of Ba Ni O3","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2464","2466","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106604","6.96","","8.842","","5.504","","92.36","","119.09","","104.73","","280.768","","","","","","","","","","","","","4","P -1","-P 1","2","","Na (Cl O2) (H2 O)3","","- Cl H6 Na O5 -","- Cl H6 Na O5 -","- Cl2 H12 Na2 O10 -","2","1","","Tazzoli, V.; Riganti, V.; Giuseppetti, G.; Coda, A.","The crystal structure of sodium chlorite trihydrate, Na Cl O2 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1032","1037","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106605","8.974","","5.714","","14.195","","90","","100.69","","90","","715.251","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ba Sb3 O5 (O H)","","- Ba H O6 Sb3 -","- Ba O6 Sb3 -","- Ba4 O24 Sb12 -","4","1","","Thillier-Chevin, F.; Maraine, P.; Perez, G.","Structure de l'Antimoniate de Baryum Ba Sb3 O5 (O H)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","11","15","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106606","6.9233","","6.9233","","11.1491","","90","","90","","120","","462.804","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","(N H4)2 (H3 I O6)","","- H11 I N2 O6 -","- H11 I N2 O6 -","- H33 I3 N6 O18 -","3","0.166667","","Tichy, K.; Rueegg, A.; Benes, J.","Neutron diffraction study of diammonium trihydrogen periodate, (N H4)2 H3 I O6, and its deuterium analogue, (N D4)2 D3 I O6","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1028","1032","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106607","5.44","","9.97","","12.17","","90","","92","","90","","659.66","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Xe F2 W O F4","","- F6 O W Xe -","- F6 O W Xe -","- F24 O4 W4 Xe4 -","4","1","","Tucker, P.A.; Taylor, P.A.; Holloway, J.H.; Russell, D.R.","The adduct Xe F2 W O F4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","906","908","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106608","8.489","","8.489","","6.468","","90","","90","","90","","466.104","","","","","","","","","","","","","5","P -4","P -4","81","","Na4 (C O (P O3)2) (H2 O)2","","- C H4 Na4 O9 P2 -","- C H4 Na4 O9 P2 -","- C2 H8 Na8 O18 P4 -","2","0.5","","Uchtman, V.A.; Jandacek, R.J.","The crystal and molecular structure of carbonyldiphosphonate tetrasodium dihydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","488","492","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106609","8.899","","9.212","","15.179","","90","","124.83","","90","","1021.41","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Sc2 (Se O4)3","","- O12 Sc2 Se3 -","- O12 Sc2 Se3 -","- O48 Sc8 Se12 -","4","1","","Valkonen, J.","Anhydrous scandium selenate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1957","1959","","","","","","","","","","","","","","","","","","","","","","has coordinates","151814","2020-10-21","18:00:00",""
"2106610","11.13","","9.506","","7.598","","90","","97.59","","90","","796.839","","","","","","","","","","","","","4","C 1 c 1","C -2yc","9","","Sc (H Se O3)3","","- H3 O9 Sc Se3 -","- O9 Sc Se3 -","- O36 Sc4 Se12 -","4","1","","Valkonen, J.; Leskelae, M.","Scandium hydrogenselenite","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1323","1326","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106611","11.253","","10.966","","10.29","","90","","90","","90","","1269.79","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","Ca5 Al6 O14","","- Al6 Ca5 O14 -","- Al6 Ca5 O14 -","- Al24 Ca20 O56 -","4","0.5","","Vincent, M.G.; Jeffery, J.W.","The crystal structure of pentacalcium trialuminate, 5(Ca O) * 3(Al2 O3)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1422","1428","","","","","","","","","","","","","","","","","","","","","","has coordinates","151842","2020-10-21","18:00:00",""
"2106612","4.1081","","6.8201","","10.4431","","90","","106.718","","90","","280.224","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Nd As2","","- As2 Nd -","- As2 Nd -","- As8 Nd4 -","4","1","","Wang, Y.; Heyding, R.D.; Gabe, E.J.; Calvert, L.D.; Taylor, J.B.","Neodymium diarsenide: a single-crysatal structure refinement","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1959","1961","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106613","4.203","","18.286","","10.44","","90","","95.64","","90","","798.493","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","K (Ni (C N)2 H N2 S2)","","- C2 H K N4 Ni S2 -","- C2 H K N4 Ni S2 -","- C8 H4 K4 N16 Ni4 S8 -","4","1","","Weiss, J.","Potassium dicyano dithionitrito-S(amido)nickelate(II)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1997","1999","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106614","5.1313","","5.1857","","5.3248","","90","","99.34","","90","","139.811","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Zr0.994 Hf0.006 O2","","- Hf0.006 O2 Zr0.994 -","- Hf0.006 O2 Zr0.994 -","- Hf0.024 O8 Zr3.976 -","4","1","","Yashima, M.; Tsunekawa, S.","Structures and the oxygen deficiency of tetragonal and monoclinic zirconium oxide nanoparticles","Acta Crystallographica B (39,1983-)","2006","62","","161","164","","","","","","","","","","","","","","","","","","","","","","has coordinates","151956","2020-10-21","18:00:00",""
"2106615","5.459","","10.306","","15.349","","90","","94.73","","90","","860.601","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","(Na2 (S O4)) (Te (O H)6)","","- H6 Na2 O10 S Te -","- H6 Na2 O10 S Te -","- H24 Na8 O40 S4 Te4 -","4","1","","Zilber, R.; Tordjman, I.; Guitel, J.C.","Structure of sodium sulfate tellurate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2741","2743","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106616","8.546","","10.263","","5.887","","90","","90.57","","90","","516.309","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","Zn Mo O4 (H2 O)2","","- H4 Mo O6 Zn -","- Mo O6 Zn -","- Mo4 O24 Zn4 -","4","2","","le Marouille, J.Y.; Bars, O.; Grandjean, D.","Etude de Chromates, Molybdates et Tungstates Hydrates. III. Etude Structurale du Molybdate de Zinc Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2558","2560","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106617","11.2274","","11.2274","","11.2274","","90","","90","","90","","1415.26","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Na6 Mn Cl8","","- Cl8 Mn Na6 -","- Cl8 Mn Na6 -","- Cl32 Mn4 Na24 -","4","0.0208333","","van Loon, C.J.J.; Ijdo, D.J.W.","The crystal structures of Na6 Mn Cl8 and Na2 Mn3 Cl8 and some isostructural compounds","Acta Crystallographica B (24,1968-38,1982)","1975","31","","770","773","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106618","7.4563","","7.4563","","19.591","","90","","90","","120","","943.266","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Na2 Mn3 Cl8","","- Cl8 Mn3 Na2 -","- Cl8 Mn3 Na2 -","- Cl24 Mn9 Na6 -","3","0.0833333","","van Loon, C.J.J.; Ijdo, D.J.W.","The crystal structures of Na6 Mn Cl8 and Na2 Mn3 Cl8 and some isostructural compounds","Acta Crystallographica B (24,1968-38,1982)","1975","31","","770","773","","","","","","","","","","","","","","","","","","","","","","has coordinates","152004","2020-10-21","18:00:00",""
"2106619","10.423","","18.687","","9.222","","90","","81.63","","90","","1777.08","","","","","","","","","","","","","3","I 1 c 1","I -2yc","9","","Al (P O3)3","","- Al O9 P3 -","- Al O9 P3 -","- Al12 O108 P36 -","12","3","","van der Meer, H.","Crystal structure of a monoclinic form of aluminium metaphosphate, Al (P O3)3","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2423","2426","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106620","7.3914","0.0002","11.6712","0.001","12.5913","0.0009","90","","91.455","0.004","90","","1085.86","0.12","298","","298","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C8 H10 Cl N O6 -","- C8 H10 Cl N O6 -","- C32 H40 Cl4 N4 O24 -","4","1","XK5021","Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine","Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section B","2015","71","4","","","10.1107/S2052520615011300","","","0.71073","MoKα","","0.0776","0.0561","","","0.1342","0.1477","","","","","","1.031","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"2106621","13.3114","0.001","6.0032","0.0004","24.1094","0.0015","90","","101.854","0.005","90","","1885.5","0.2","298","","298","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C8 H10 N2 O5 -","- C8 H10 N2 O5 -","- C64 H80 N16 O40 -","8","1","XK5021","Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine","Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section B","2015","71","4","","","10.1107/S2052520615011300","","","0.71073","MoKα","","0.0877","0.0482","","","0.1111","0.1296","","","","","","1.013","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"2106622","4.9634","0.0004","12.9992","0.0011","16.5405","0.0017","75.125","0.008","88.907","0.007","87.706","0.006","1030.56","0.16","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C8 H10 Cl N O6 -","- C8 H10 Cl N O6 -","- C32 H40 Cl4 N4 O24 -","4","2","XK5021","Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine","Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section B","2015","71","4","","","10.1107/S2052520615011300","","","0.71073","MoKα","","0.108","0.0546","","","0.1003","0.1181","","","","","","1.008","","","","has coordinates,has Fobs","152103","2020-10-21","18:00:00",""
"2106623","11.9635","0.0007","11.9635","0.0007","11.9635","0.0007","90","","90","","90","","1712.28","0.17","193","2","193","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","","","- F5 H12 N3 O2 W -","- F7 H12 N3 W -","- F56 H96 N24 W8 -","8","0.333333","BP5078","Udovenko, Anatoly; Laptash, Natalia","Crystal structure and phase transition in (NH~4~)~3~WO~2~F~5~: from dynamic to static orientational disorder","Acta Crystallographica Section B","2015","71","4","478","483","10.1107/S2052520615010835","","","0.71073","MoKα","","0.0601","0.0373","","","0.0851","0.1009","","","","","","0.979","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106624","6.0298","0.0001","6.0298","0.0001","6.0298","0.0001","90","","90","","90","","219.234","0.006","296","2","297","2","","","","","","","","5","P m -3 m","-P 4 2 3","221","","","","- F5 H12 N3 O2 W -","- F6.9988 N3 W0.96 -","- F6.9988 N3 W0.96 -","1","0.0208333","","Udovenko, Anatoly; Laptash, Natalia","Crystal structure and phase transition in (NH~4~)~3~WO~2~F~5~: from dynamic to static orientational disorder","Acta Crystallographica Section B","2015","71","4","478","483","10.1107/S2052520615010835","","","0.71073","MoKα","","0.0157","0.0157","","","0.0348","0.0348","","","","","","1.21","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106625","6.21664","0.00007","8.77789","0.00009","6.23629","0.00009","90","","90","","90","","340.308","0.007","298","1","298","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ba Ce O3 -","- Ba Ce O3 -","- Ba4 Ce4 O12 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106626","6.21664","0.00007","8.77789","0.00009","6.23629","0.00009","90","","90","","90","","340.308","0.007","298","1","298","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ba Ce O3 -","- Ba Ce O3 -","- Ba4 Ce4 O12 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.0796","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106627","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.83 Ce0.95 O3 Pr0.17 -","- Ba0.83 Ce0.95 O3 Pr0.17 -","- Ba3.32 Ce3.8 O12 Pr0.68 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106628","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.83 Ce0.95 O3 Pr0.17 -","- Ba0.83 Ce0.95 O3 Pr0.17 -","- Ba3.32 Ce3.8 O12 Pr0.68 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106629","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.8 O3 Pr0.2 -","- Ba Ce0.8 O3 Pr0.2 -","- Ba4 Ce3.2 O12 Pr0.8 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106630","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.8 O3 Pr0.2 -","- Ba Ce0.8 O3 Pr0.2 -","- Ba4 Ce3.2 O12 Pr0.8 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106631","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.8 O3 Pr0.2 -","- Ba0.999 Ce0.799 O3 Pr0.2 -","- Ba3.996 Ce3.196 O12 Pr0.8 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106632","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.8 O3 Pr0.2 -","- Ba0.999 Ce0.799 O3 Pr0.2 -","- Ba3.996 Ce3.196 O12 Pr0.8 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106633","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.71 Ce0.92 O3 Pr0.29 -","- Ba0.71 Ce0.92 O3 Pr0.29 -","- Ba2.84 Ce3.68 O12 Pr1.16 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106634","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.71 Ce0.92 O3 Pr0.29 -","- Ba0.71 Ce0.92 O3 Pr0.29 -","- Ba2.84 Ce3.68 O12 Pr1.16 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106635","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.6 O3 Pr0.4 -","- Ba Ce0.6 O3 Pr0.4 -","- Ba4 Ce2.4 O12 Pr1.6 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106636","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.6 O3 Pr0.4 -","- Ba Ce0.6 O3 Pr0.4 -","- Ba4 Ce2.4 O12 Pr1.6 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106637","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.995 Ce0.597 O3 Pr0.4 -","- Ba0.995 Ce0.597 O3 Pr0.399 -","- Ba3.98 Ce2.388 O12 Pr1.596 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106638","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.995 Ce0.597 O3 Pr0.4 -","- Ba0.995 Ce0.597 O3 Pr0.399 -","- Ba3.98 Ce2.388 O12 Pr1.596 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106639","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.625 Ce0.9 O3 Pr0.375 -","- Ba0.625 Ce0.9 O3 Pr0.375 -","- Ba2.5 Ce3.6 O12 Pr1.5 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106640","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.625 Ce0.9 O3 Pr0.375 -","- Ba0.625 Ce0.9 O3 Pr0.375 -","- Ba2.5 Ce3.6 O12 Pr1.5 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106641","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.4 O3 Pr0.6 -","- Ba Ce0.4 O3 Pr0.6 -","- Ba4 Ce1.6 O12 Pr2.4 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106642","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.4 O3 Pr0.6 -","- Ba Ce0.4 O3 Pr0.6 -","- Ba4 Ce1.6 O12 Pr2.4 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106643","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.991 Ce0.396 O3 Pr0.594 -","- Ba0.991 Ce0.396 O3 Pr0.594 -","- Ba3.964 Ce1.584 O12 Pr2.376 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106644","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.991 Ce0.396 O3 Pr0.594 -","- Ba0.991 Ce0.396 O3 Pr0.594 -","- Ba3.964 Ce1.584 O12 Pr2.376 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106645","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.56 Ce0.886 O3 Pr0.44 -","- Ba0.56 Ce0.886 O3 Pr0.44 -","- Ba2.24 Ce3.544 O12 Pr1.76 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106646","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.56 Ce0.886 O3 Pr0.44 -","- Ba0.56 Ce0.886 O3 Pr0.44 -","- Ba2.24 Ce3.544 O12 Pr1.76 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106647","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.2 O3 Pr0.8 -","- Ba Ce0.2 O3 Pr0.8 -","- Ba4 Ce0.8 O12 Pr3.2 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106648","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.2 O3 Pr0.8 -","- Ba Ce0.2 O3 Pr0.8 -","- Ba4 Ce0.8 O12 Pr3.2 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106649","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.99 Ce0.2 O3 Pr0.79 -","- Ba0.985 Ce0.197 O3 Pr0.788 -","- Ba3.94 Ce0.788 O12 Pr3.152 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106650","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.99 Ce0.2 O3 Pr0.79 -","- Ba0.985 Ce0.197 O3 Pr0.788 -","- Ba3.94 Ce0.788 O12 Pr3.152 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106651","12.8666","0.0001","13.6966","0.0001","16.2049","0.0001","90","","100.686","0.001","90","","2806.24","0.04","112","4","112","4","","","","","","","","4","P 1 21 1","P 2yb","4","","2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide","","- C14 H22 N2 O -","- C14 H22 N2 O -","- C112 H176 N16 O8 -","8","4","DQ5012","Gryl, Marlena","Charge density and optical properties of multicomponent crystals containing active pharmaceutical ingredients or their analogues","Acta Crystallographica Section B","2015","71","4","392","405","10.1107/S2052520615013505","","","0.71073","MoKα","","0.068","0.0458","","","0.1114","0.1186","","","","","","1.059","","","","has coordinates","152532","2020-10-21","18:00:00",""
"2106652","11.9597","0.0019","11.9597","0.0019","11.6747","0.0019","90","","90","","90","","1669.9","0.5","296","2","296","2","","","","","","","","4","P 4/m n c","-P 4 2n","128","Ammonium heptafluorotitanate","Ammonium heptafluorotitanate","","- F7 H12 N3 Ti -","- F7 H12 N3 Ti -","- F56 H96 N24 Ti8 -","8","0.5","BP5070","Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.","Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","6","924","931","10.1107/s2052520614021192","","","0.71073","MoKα","","0.0999","0.048","","","0.1204","0.1524","","","","","","1.068","","","","has coordinates,has Fobs","218953","2020-10-21","18:00:00",""
"2106653","11.78316","0.00015","11.78316","0.00015","11.78316","0.00015","90","","90","","90","","1636.01","0.04","300","","300","","","","","","","","","4","P a -3","-P 2ac 2ab 3","205","","","","- F7 H12 N3 Ti -","- F7 H12 N3 Ti -","- F56 H96 N24 Ti8 -","8","0.333333","BP5070","Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.","Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","6","924","931","10.1107/s2052520614021192","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","1.79","2.191","","","","","","","has coordinates,has Fobs","218953","2020-10-21","18:00:00",""
"2106654","9.811","","8.8","","5.139","","90","","90","","90","","443.685","","","","","","","","","","","","","5","P n a 21","P 2c -2n","33","","Li N2 H5 Be F4","","- Be F4 H5 Li N2 -","- Be F4 H5 Li N2 -","- Be4 F16 H20 Li4 N8 -","4","1","","Anderson, M.R.; Brown, I.D.","A neutron diffraction refinement of lithium hydrazinium fluoroberyllate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1500","1501","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106655","17.4","","11.9","","9.812","","90","","101","","90","","1994.34","","","","","","","","","","","","","6","P 1 c 1","P -2yc","7","","Co (S C (N H2)2)4 (N O3)2 (H2 O)0.5","","- C4 H17 Co N10 O6.5 S4 -","- C4 H16 Co N10 O6.5 S4 -","- C16 H64 Co4 N40 O26 S16 -","4","2","","Baggio, R.F.; Manzanares, C.; Baggio, S.","Tetrakis(thiourea)cobalt(II) nitrate hemihydrate = a monoclinic form","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2359","2361","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106656","4.621","","12.644","","6.194","","90","","99.3","","90","","357.146","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sn P O3 F","","- F O3 P Sn -","- F O3 P Sn -","- F4 O12 P4 Sn4 -","4","1","","Berndt, A.F.","The crystal structure of Sn P O3 F","Acta Crystallographica B (24,1968-38,1982)","1974","30","","529","530","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106657","9.519","","11.309","","15.049","","90","","109.5","","90","","1527.11","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(N H4)6 Mo8 O27 (H2 O)4","","- H32 Mo8 N6 O31 -","- Mo8 N6 O31 -","- Mo16 N12 O62 -","2","0.5","","Boeschen, I.; Buss, B.; Krebs, B.","Die Kristallstruktur des polymeren Oktamolybdats (N H4)6 Mo8 O27 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1974","30","","48","56","","","","","","","","","","","","","","","","","","","","","","has coordinates","154143","2020-10-21","18:00:00",""
"2106658","8.815","","18.639","","5.934","","90","","90","","90","","974.973","","","","","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","Co Cl2 (N H3)4 H S O4","","- Cl2 Co H13 N4 O4 S -","- Cl2 Co H13 N4 O4 S -","- Cl8 Co4 H52 N16 O16 S4 -","4","1","","Bonapace, J.A.P.; Mandel, N.S.","Trans-dichlorotetraamminecobalt(III) bisulfate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2540","2542","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106659","20.86","","11.2","","6.61","","90","","90","","90","","1544.31","","","","","","","","","","","","","5","I m m m","-I 2 2","71","","(N H4)6 (Au Cl4)3 Ag2 Cl5","","- Ag2 Au3 Cl17 H24 N6 -","- Ag2 Au3 Cl17 H24 N6 -","- Ag4 Au6 Cl34 H48 N12 -","2","0.125","","Bowles, J.C.; Hall, D.","Ammonium tris(tetrachloroaurate(III))mue-chloro-bis-(dichloroargent te)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2149","2150","","","","","","","","","","","","","","","","","","","","","","has coordinates","188927","2020-10-21","18:00:00",""
"2106660","14.005","","14.005","","9.405","","90","","90","","120","","1597.55","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","Li2 (Cr O4)","","- Cr Li2 O4 -","- Cr Li2 O4 -","- Cr18 Li36 O72 -","18","1","","Brown, I.D.; Faggiani, R.","Refinement of the crystal structure of lithium chromate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2364","2365","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106661","10.74","","10.74","","10.2","","90","","90","","120","","1018.92","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","","","- Ba Cd4.43 -","- Ba Cd4.42857 -","- Ba7 Cd31 -","7","0.291667","","Bruzzone, G.; Fornasini, M.L.","The crystal structure of Ba Cd4.43","Acta Crystallographica B (24,1968-38,1982)","1974","30","","317","319","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106662","5.446","","5.446","","8.082","","90","","90","","120","","207.589","","","","","","","","","","","","","4","P -3 1 m","-P 3 2","162","","Ba Sr Fe4 O8","","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","1","0.0833333","","Cadee, M.C.","The crystal structure of hexagonal Ba Sr Fe4 O8","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2012","2015","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106663","7.221","","4.371","","9.534","","90","","108.45","","90","","285.454","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Al4 Co (B O4)2 O2","","- Al4 B2 Co O10 -","- Al4 B2 Co O10 -","- Al8 B4 Co2 O20 -","2","0.5","","Capponi, J.J.; Marezio, M.","The high-pressure synthesis and structural refinement of Al4 Co (B O4-582 O2, an anhydrous boron chododite","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2440","2443","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106664","29.571","","7.818","","19.581","","90","","116.69","","90","","4044.52","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ag C (C N)2 N O2","","- C3 Ag N3 O2 -","- C3 Ag N3 O2 -","- C96 Ag32 N96 O64 -","32","4","","Chow, Y.M.; Britton, D.","The structure of silver dicyanonitromethanide, Ag C (C N) 2 N O2","Acta Crystallographica B (24,1968-38,1982)","1974","30","","147","151","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106665","14.352","","14.352","","4.852","","90","","90","","120","","865.518","","","","","","","","","","","","","7","P -3 m 1","-P 3 2""","164","","Na6 (Si15.96 Al1.98 (Be (O H)0.4 F0.6)2 O39) (H2 O)1.56","","- Al1.98 Be2 F1.2 H3.92 Na6 O41.36 Si15.96 -","- Al1.98 Be2 F1.2 Na6 O41.36 Si15.96 -","- Al1.98 Be2 F1.2 Na6 O41.36 Si15.96 -","1","0.0833333","","Coda, A.; Ungaretti, L.; Guista, A.D.","The crystal structure of leifite, Na6 Si16 Al2 (Be O H)2 O39 (H2 O)1.5","Acta Crystallographica B (24,1968-38,1982)","1974","30","","396","401","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106666","8.923","","7.152","","9.548","","90","","90","","90","","609.328","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","(Na2 O)3 (B2 O3)3 (H2 O)2","","- B3 H2 Na3 O7 -","- B3 H2 Na3 O7 -","- B12 H8 Na12 O28 -","4","0.5","","Corazza, E.; Menchetti, S.; Sabelli, C.","The crystal structure of Na3 B3 O5 (O H)2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1993","1997","","","","","","","","","","","","","","","","","","","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2106667","10.745","","10.745","","5.719","","90","","90","","90","","660.287","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","","","- Pu5 Ru3 -","- Pu5 Ru3 -","- Pu20 Ru12 -","4","0.125","","Cromer, D.T.; Larson, A.C.; Roof, R.B.jr.","The structure of Pu5 Ru3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1756","1757","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106668","8.49","","8.49","","6.084","","90","","90","","120","","379.783","","","","","","","","","","","","","2","P 63/m c m","-P 6c 2","193","","Pu5 Pt3","","- Pt3 Pu5 -","- Pt3 Pu5 -","- Pt6 Pu10 -","2","0.0833333","","Cromer, D.T.; Larson, A.C.","The structure of Pu5 Pt3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1758","1759","","","","","","","","","","","","","","","","","","","","","","has coordinates","154406","2020-10-21","18:00:00",""
"2106669","7.036","","4.55","","5.663","","90","","90","","90","","181.294","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","Pu Pd","","- Pd Pu -","- Pd Pu -","- Pd4 Pu4 -","4","0.5","","Cromer, D.T.","The structure of Pu Pd","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1760","1761","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106670","11.78","","6.81","","11.24","","90","","90.3","","90","","901.681","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Co0.25 Ti S2","","- Co0.25 S2 Ti -","- Co0.249 S2 Ti -","- Co3.984 S32 Ti16 -","16","2","","Danot, M.; Brec, R.","Structure cristalline de Co0.25 Ti S2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1647","1652","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106671","10.1192","","8.87","","7.7545","","90","","97.556","","90","","689.979","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","H C F3 S O3 (H2 O)2","","- C H5 F3 O5 S -","- C H5 F3 O5 S -","- C4 H20 F12 O20 S4 -","4","1","","Delaplane, R.G.; Olovsson, I.; Lundgren, J.O.","Hydrogen bond studies. XCVII. The crystal structure of trifluoromethanesulphonic acid dihydrate, H5 O2 C F3 S O3 at 225 and 85K","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2202","2207","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106672","10.048","","8.531","","4.466","","90","","90","","90","","382.823","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Fe3 B O6","","- B Fe3 O6 -","- B Fe3 O6 -","- B4 Fe12 O24 -","4","0.5","","Diehl, R.; Brandt, G.","Refinement of the crystal structure of Fe3 B O6","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1662","1665","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106673","6.72","","16.101","","11.436","","90","","90.88","","90","","1237.21","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- Ge S2 -","- Ge S2 -","- Ge16 S32 -","16","4","","Dittmar, G.; Schaefer, H.","Die Kristallstruktur von H.T.-Ge S2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2060","2064","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106674","9.694","","10.031","","12.048","","90","","108.1","","90","","1113.58","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","K4 P2 O7 (H2 O)3","","- H6 K4 O10 P2 -","- H6 K4 O10 P2 -","- H24 K16 O40 P8 -","4","1","","Dumas, Y.; Galigne, J.L.","Structure cristalline du pyrophsphate tetrapotassique trihydrate, K4 P2 O7 (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1974","30","","390","395","","","","","","","","","","","","","","","","","","","","","","has coordinates","154471","2020-10-21","18:00:00",""
"2106675","5.761","","5.761","","7.374","","90","","90","","120","","211.948","","","","","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","Na K3 (P O3 F)2","","- F2 K3 Na O6 P2 -","- F2 K3 Na O6 P2 -","- F2 K3 Na O6 P2 -","1","0.0833333","","Durand, J.; Granier, W.; le Cot, L.; Galigne, J.L.","Etudes structurales de composes oxyfluores du P(V). III. Structure cristalline de Na K3 (P O3 F)2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1533","1535","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106676","9.532","","9.532","","6.199","","90","","90","","120","","487.776","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Mn5 (P O4)3 (Cl0.9 (O H)0.1)","","- Cl0.9 H0.1 Mn5 O12.1 P3 -","- Cl0.9 Mn5 O12.1 P3 -","- Cl1.8 Mn10 O24.2 P6 -","2","0.166667","","Engel, G.; Gramlich, V.; Pretzsch, J.; Baur, W.H.","The crystal structure of hydrothermally grown manganese chlorapatite, Mn5 (P O4)3 Cl0.9 (O H)0.1","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1854","1860","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106677","9.287","","7.691","","8.01","","90","","102.28","","90","","559.035","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Zn As2","","- As2 Zn -","- As2 Zn -","- As16 Zn8 -","8","2","","Fleet, M.E.","The crystal structure of Zn As2","Acta Crystallographica B (24,1968-38,1982)","1974","30","","122","126","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106678","8.285","","8.285","","7.6","","90","","90","","120","","451.782","","","","","","","","","","","","","3","P 63","P 6c","173","","Na (Sb3 F10)","","- F10 Na Sb3 -","- F10 Na Sb3 -","- F20 Na2 Sb6 -","2","0.333333","","Fourcade, R.; Mascherpa, G.; Philippot, E.","Structure cristalline et moleculaire de Na Sb3 F10","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2322","2326","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106679","13.266","","10.574","","7.94","","90","","90","","90","","1113.78","","","","","","","","","","","","","6","P n n m","-P 2 2n","58","","((N H3)5 Co O2 Co (N H3)5) (S C N)4","","- C4 H30 Co2 N14 O2 S4 -","- C4 H30 Co2 N14 O2 S4 -","- C8 H60 Co4 N28 O4 S8 -","2","0.25","","Fronczek, F.R.; Schaefer, W.P.; Marsh, R.E.","A reinvestigation of the crystal structure of decaammine mue-peroxodicobalt tetrathiocyanate","Acta Crystallographica B (24,1968-38,1982)","1974","30","","117","121","","","","","","","","","","","","","","","","","","","","","","has coordinates","154880","2020-10-21","18:00:00",""
"2106680","8.87","","8.87","","5.215","","90","","90","","90","","410.3","","","","","","","","","","","","","3","P 4 b m","P 4 -2ab","100","","K2 V O (V2 O7)","","- K2 O8 V3 -","- K2 O8 V3 -","- K4 O16 V6 -","2","0.25","","Galy, J.; Carpy, A.","Structure cristalline de K2 V3 O8 ou K2 (V O) (V2 O7)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1794","1795","","","","","","","","","","","","","","","","","","","","","","has coordinates","154900","2020-10-21","18:00:00",""
"2106681","6.624","","8.637","","11.872","","90","","90","","90","","679.215","","","","","","","","","","","","","3","C m c a","-C 2ac 2","64","","Zr2 O (P O4)2","","- O9 P2 Zr2 -","- O9 P2 Zr2 -","- O36 P8 Zr8 -","4","","","Gebert, W.; Tillmanns, E.","Die Kristallstruktur von Dizirkondiorthophosphat","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1768","1770","","","","","","","","","","","","","","","","","","","","","","has coordinates","154914","2020-10-21","18:00:00",""
"2106682","6.065","","6.065","","11.615","","90","","90","","120","","370.008","","","","","","","","","","","","","3","P 63 c m","P 6c -2","185","","Y (Ga O3)","","- Ga O3 Y -","- Ga O3 Y -","- Ga6 O18 Y6 -","6","0.5","","Geller, S.; Jeffries, J.B.; Curlander, P.J.","The crystal structure of a new high-temperature modification of Y Ga O3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2770","2774","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106683","9.71","","9.71","","18.96","","90","","90","","120","","1548.13","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","K5 Fe3 (S O4)6 (O H)2 (H2 O)9","","- Fe3 H20 K5 O35 S6 -","- Fe3 K5 O35 S6 -","- Fe6 K10 O70 S12 -","2","0.166667","","Giacovazzo, C.; Scordari, F.; Menchetti, S.","Hydrous potassium and ferric iron sulphate (Maus's salt)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2171","2173","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106684","37.754","","5.4109","","41.07","","90","","103.58","","90","","8155.35","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","Bi2.09 Sr1.9 Ca Cu2 O8.22","","- Bi2.09 Ca Cu2 O8.22 Sr1.9 -","- Bi2.08556 Ca1.00111 Cu2 O8.22222 Sr1.90222 -","- Bi75.08 Ca36.04 Cu72 O296 Sr68.48 -","36","9","","Gladyshevskii, R.E.; Fluekiger, R.","Modulated structure of Bi2 Sr2 ca Cu2 O8+d, a high-Tc superconductor with monoclinc symmetry","Acta Crystallographica B (39,1983-)","1996","52","","38","53","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106685","5.4112","","30.873","","5.4161","","90","","90","","90","","904.814","","","","","","","","","","","","","5","C c c 2","C 2 -2c","37","","(Bi2.1 Ca0.9) (Sr1.78 Ca0.22) Cu2 O8","","- Bi2.1 Ca1.12 Cu2 O8 Sr1.78 -","- Bi2.1 Ca1.12 Cu2 O8 Sr1.78 -","- Bi8.4 Ca4.48 Cu8 O32 Sr7.12 -","4","0.5","","Gladyshevskii, R.E.; Fluekiger, R.","Modulated structure of Bi2 Sr2 ca Cu2 O8+d, a high-Tc superconductor with monoclinc symmetry","Acta Crystallographica B (39,1983-)","1996","52","","38","53","","","","","","","","","","","","","","","","","","","","","","has coordinates","154940","2020-10-21","18:00:00",""
"2106686","7.132","","7.132","","17.648","","90","","90","","90","","897.673","","","","","","","","","","","","","4","I 4/m m m","-I 4 2","139","","K4 W2 O Cl10","","- Cl10 K4 O W2 -","- Cl10 K4 O W2 -","- Cl20 K8 O2 W4 -","2","0.0625","","Glovyak, T.; Sabat, M.; Jezowska-Trzebiatowska, B.","Potassium mue-oxo-decachloroditungstate(IV)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1783","1784","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106687","8.165","","6.464","","7.786","","90","","90","","90","","410.934","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Rb P O2 F2","","- F2 O2 P Rb -","- F2 O2 P Rb -","- F8 O8 P4 Rb4 -","4","0.5","","Granier, W.; Durand, J.; le Cot, L.; Galigne, J.L.","Etudes structurales de composes oxyfluores du P(V). IV. Structure de Rb P O2 F2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2506","2507","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106688","8.633","","7.506","","6.256","","90","","103.8","","90","","393.683","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Hg2 (N O3)2 (H2 O)2","","- H4 Hg2 N2 O8 -","- Hg2 N2 O8 -","- Hg4 N4 O16 -","2","0.5","","Grdenic, D.; Sikirica, M.; Vickovic, I.","A redetermination of the crystal structure of mercury(I) nitrate dihydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2174","2175","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106689","6.389","","10.966","","6.613","","90","","115.65","","90","","417.661","","","","","","","","","","","","","2","P 1 21/m 1","-P 2yb","11","","","","- P4 S5 -","- P4 S5 -","- P8 S10 -","2","0.5","","Griffin, A.M.; Sheldrick, G.M.","Beta-tetraphophorus pentasulphide","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2738","2740","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106690","11.793","","6.548","","12.68","","90","","115.52","","90","","883.625","","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- Co Mo2 S4 -","- Co Mo2 S4 -","- Co8 Mo16 S32 -","8","2","","Guillevic, J.; Grandjean, D.; le Marouille, J.Y.","Etude structurale de combinaisons sulfurees et seleniees du molybdene. IV. Structures cristallines de Co M O S4 et de Fe M O S4.","Acta Crystallographica B (24,1968-38,1982)","1974","30","","111","117","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106691","11.781","","6.539","","13.008","","90","","114.37","","90","","912.798","","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- Fe Mo2 S4 -","- Fe Mo2 S4 -","- Fe8 Mo16 S32 -","8","2","","Guillevic, J.; le Marouille, J.Y.; Grandjean, D.","Etude structurale de combinaisons sulfurees et seleniees du molybdene. IV. Structures cristallines de Co M O S4 et de Fe M O S4","Acta Crystallographica B (24,1968-38,1982)","1974","30","","111","117","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106692","3.78","","3.3","","7.91","","90","","90","","90","","98.669","","","","","","","","","","","","","3","P m m n :1","P 2 2ab -1ab","59","","V O Cl","","- Cl O V -","- Cl O V -","- Cl2 O2 V2 -","2","0.25","","Haase, A.; Brauer, G.","Vanadium oxychloride","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2521","2522","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106693","11.172","","8.533","","7.284","","90","","90","","90","","694.389","","","","","","","","","","","","","3","C 2 2 21","C 2c 2","20","","Nd (P3 O9)","","- Nd O9 P3 -","- Nd O9 P3 -","- Nd4 O36 P12 -","4","0.5","","Hong, H.Y.-P.","Crystal structures of neodymium metaphosphate (Nd P3 O9) and ultraphosphate (Nd P5 O14)","Acta Crystallographica B (24,1968-38,1982)","1974","30","","468","474","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106694","8.771","","9.012","","13.057","","90","","89.58","","90","","1032.05","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Nd (P5 O14)","","- Nd O14 P5 -","- Nd O14 P5 -","- Nd4 O56 P20 -","4","1","","Hong, H.Y.-P.","Crystal structures of neodymium metaphosphate (Nd P3 O9) and ultraphosphate (Nd P5 O14)","Acta Crystallographica B (24,1968-38,1982)","1974","30","","468","474","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106695","9.299","","4.736","","8.993","","90","","118.37","","90","","348.485","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- Ba S2 -","- Ba S2 -","- Ba4 S8 -","4","0.5","","Kawada, I.; Yamaoka, S.; Kato, K.","Barium disulphide","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2905","2906","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106696","7.452","","12.767","","11.845","","90","","113.95","","90","","1029.9","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","K3 (N Se O2)3","","- K3 N3 O6 Se3 -","- K3 N3 O6 Se3 -","- K12 N12 O24 Se12 -","4","1","","Kocman, V.; Rucklidge, J.C.","Crystal structure of potassium triselenylimide, K3 M(Nm Se Mo2 M K3 (N Se O2)3","Acta Crystallographica B (24,1968-38,1982)","1974","30","","6","12","","","","","","","","","","","","","","","","","","","","","","has coordinates","155176","2020-10-21","18:00:00",""
"2106698","3.755","","3.755","","31.99","","90","","90","","120","","390.629","","","","","","","","","","","","","2","P 63 m c","P 6c -2c","186","","","","- Ga Se -","- Ga Se -","- Ga8 Se8 -","8","0.666667","","Kuhn, A.; Chevalier, R.; Rimsky, A.","Atomic structure of a 4H Ga Se polytype named delta-type","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2841","2842","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106699","17.0689","","6.905","","14.752","","90","","110.34","","90","","1630.27","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Na4 P O3 N H P O3 (H2 O)10","","- H21 N Na4 O16 P2 -","- N Na4 O16 P2 -","- N4 Na16 O64 P8 -","4","0.5","","Larsen, M.L.; Willett, R.D.","Tetrasodium imidodiphosphate decahydrate","Acta Crystallographica B (24,1968-38,1982)","1974","30","","522","524","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106700","7.175","","7.824","","12.318","","90","","99.66","","90","","681.693","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N2 H5 H S","","- H6 N2 S -","- H6 N2 S -","- H48 N16 S8 -","8","2","","Lazarini, F.; Vardjan-Jarec, M.","Hydrazinium(1+) hydrogen sulphide","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2355","2356","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106701","6.66","","16.7","","6.538","","90","","90","","90","","727.169","","","","","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","Tl2 S5","","- S5 Tl2 -","- S5 Tl2 -","- S20 Tl8 -","4","1","","Leclerc, B.; Kabre, T.S.","Structure cristalline du sulfure de thallium Tl2 S5","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1675","1677","","","","","","","","","","","","","","","","","","","","","","has coordinates","155334","2020-10-21","18:00:00",""
"2106702","9.25","","3.776","","11.89","","90","","90","","90","","415.294","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Cd Cl2 (H2 O)","","- Cd Cl2 H2 O -","- Cd Cl2 O -","- Cd4 Cl8 O4 -","4","0.5","","Leligny, H.; Monier, J.C.","Structure cristalline de Cd Cl2 H2 O","Acta Crystallographica B (24,1968-38,1982)","1974","30","","305","309","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106704","8.806","","10.836","","15.837","","112.57","","100.73","","120.39","","1057.63","","","","","","","","","","","","","5","P -1","-P 1","2","","K4 (Re2 O2 (C2 O4)4) (H2 O)3","","- C8 H6 K4 O21 Re2 -","- C8 K4 O21 Re2 -","- C16 K8 O42 Re4 -","2","1","","Lis, T.","The crystal and molecular structure of tetrapotassium muemue'-dioxo-tetraoxalatodirhenium(IV) trihydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1594","1597","","","","","","","","","","","","","","","","","","","","","","has coordinates","155373","2020-10-21","18:00:00",""
"2106705","5.66","","5.66","","12.677","","90","","90","","90","","406.115","","","","","","","","","","","","","3","I 41/a :2","-I 4ad","88","","K Re O4","","- K O4 Re -","- K O4 Re -","- K4 O16 Re4 -","4","0.25","","Lock, C.J.L.; Turner, G.","A reinvestigation of the crystal structure of potassium perrhenate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1764","1765","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106706","5.6664","","11.496","","8.0983","","90","","90","","90","","527.531","","","","","","","","","","","","","4","P m m a","-P 2a 2a","51","","Ni10.3 Al11.3 Si2.4 O32","","- Al11.3 Ni10.3 O32 Si2.4 -","- Al11.3 Ni10.3 O32 Si2.4 -","- Al11.3 Ni10.3 O32 Si2.4 -","1","0.125","","Ma, C.; Sahl, K.; Tillmanns, E.","Nickel alumosilicate, phase I","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2137","2139","","","","","","","","","","","","","","","","","","","","","","has coordinates","155404","2020-10-21","18:00:00",""
"2106707","5.6603","","17.298","","8.11","","90","","90","","90","","794.065","","","","","","","","","","","","","4","I m m a","-I 2b 2","74","","Ni17 Al13.9 Si5.1 O48","","- Al13.9 Ni17 O48 Si5.1 -","- Al13.9 Ni17 O48 Si5.1 -","- Al13.9 Ni17 O48 Si5.1 -","1","0.0625","","Ma, C.; Tillmanns, E.","Nickel alumosilicate, phase II","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2139","2141","","","","","","","","","","","","","","","","","","","","","","has coordinates","155405","2020-10-21","18:00:00",""
"2106708","5.6646","","11.455","","8.1007","","90","","90","","90","","525.638","","","","","","","","","","","","","4","I m m a","-I 2b 2","74","","Ni12.48 (Al7 Si4.5 O32)","","- Al7 Ni12.48 O32 Si4.5 -","- Al7 Ni12.48 O32 Si4.5 -","- Al7 Ni12.48 O32 Si4.5 -","1","0.0625","","Ma, C.; Sahl, K.","Nickel alumosilicate, phase III","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2142","2143","","","","","","","","","","","","","","","","","","","","","","has coordinates","155406","2020-10-21","18:00:00",""
"2106709","7.365","","8.287","","6.691","","102.96","","72.73","","95.01","","379.938","","","","","","","","","","","","","4","P -1","-P 1","2","","Ca2 P2 O7 (H2 O)2","","- Ca2 H4 O9 P2 -","- Ca2 H4 O9 P2 -","- Ca4 H8 O18 P4 -","2","1","","Mandel, N.S.","The crystal structure of calcium pyrophosphate dihydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1730","1734","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106710","20.929","","10.44","","4.015","","90","","90","","90","","877.273","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Bi2 Cu3 S4 Br","","- Bi2 Br Cu3 S4 -","- Bi2 Br Cu3 S4 -","- Bi8 Br4 Cu12 S16 -","4","1","","Mariolacos, K.; Kupcik, V.","Die Kristallstruktur des Bi2 Cu3 S4 Br","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1762","1763","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106711","7.409","","7.409","","4.309","","90","","90","","90","","236.535","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","K2 Pd Br4","","- Br4 K2 Pd -","- Br4 K2 Pd -","- Br4 K2 Pd -","1","0.0625","","Martin, D.S.; Bonte, J.L.; Rush, R.M.; Jacobson, R.A.","Potassium tetrabromopalladate(II)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2538","2539","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106712","7.687","","7.941","","8.057","","90","","91.61","","90","","491.625","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Pt (N H3)4 Cu Cl4","","- Cl4 Cu H12 N4 Pt -","- Cl4 Cu H12 N4 Pt -","- Cl8 Cu2 H24 N8 Pt2 -","2","0.5","","Morosin, B.; Fallon, P.; Valentine, J. S.","Structures of Becton's Pt (N H3)4 Cu Cl4 and Millon's Cu (N H3 )4 Pt Cl4 salts","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2220","2223","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106713","9.036","","9.036","","6.441","","90","","90","","90","","525.903","","","","","","","","","","","","","5","P 4/m n c","-P 4 2n","128","","(Cu (N H3)4) (Pt Cl4)","","- Cl4 Cu H12 N4 Pt -","- Cl4 Cu H12 N4 Pt -","- Cl8 Cu2 H24 N8 Pt2 -","2","0.125","","Morosin, B.; Valentine, J. S.; Fallon, P.","Structures of Becton's Pt (N H3)4 Cu Cl4 and Millon's Cu (N H3)4 Pt Cl4 salts","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2220","2223","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106714","21.81","","21.81","","21.81","","90","","90","","90","","10374.5","","","","","","","","","","","","","5","F d -3 c :2","-F 4ud 2vw 3","228","","Co (N H3)6 Cu0.72 Cu0.28 Cl5","","- Cl5 Co Cu H18 N6 -","- Cl5 Co Cu1.04 N6 -","- Cl160 Co32 Cu33.28 N192 -","32","0.166667","","Murray-Rust, P.","X-ray crystallographic investigation of the mixed-valence hexaamminocobalt(iii) chlorocuprates(i, ii).","Acta Crystallographica B (24,1968-38,1982)","1975","31","","978","981","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106715","7.621","","11.761","","6.731","","92.77","","95.08","","106.87","","573.336","","","","","","","","","","","","","2","P -1","-P 1","2","","(Li0.55 Na0.45) Mn4 (Si5 O14 (O H))","","- O15 Si5 -","- O15 Si5 -","- O30 Si10 -","2","1","","Narita, H.; Yoshii, M.; Koto, K.; Morimoto, N.","The crystal structure of nambulite (Li, Na) Mn4 Si5 O14 (O H)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2422","2426","","","","","","","","","","","","","","","","","","","","","","has coordinates","155596","2020-10-21","18:00:00",""
"2106716","13.29","","8.423","","10.427","","90","","101.35","","90","","1144.39","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Cr U8 S17","","- Cr S17 U8 -","- Cr S17 U8 -","- Cr2 S34 U16 -","2","0.25","","Noel, H.; Potel, M.; Padiou, J.","Structure cristalline de Cr U8 S17","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2634","2637","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106717","32.69","","3.327","","19.36","","90","","139.9","","90","","1356.26","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ti8 S3","","- S3 Ti8 -","- S3 Ti8 -","- S24 Ti64 -","8","1","","Owens, J.P.; Franzen, H.F.","Preparation and structure determination of Ti8 S3","Acta Crystallographica B (24,1968-38,1982)","1974","30","","427","430","","","","","","","","","","","","","","","","","","","","","","has coordinates","155649","2020-10-21","18:00:00",""
"2106718","6.708","","6.92","","12.681","","90","","90","","91.85","","588.337","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","Na3 (As O3 S) (H2 O)7","","- As H14 Na3 O10 S -","- As H14 Na3 O10 S -","- As2 H28 Na6 O20 S2 -","2","1","","Palazzi, M.","Structure christalline de Na3 As O3 (H2 O)7","Acta Crystallographica B (24,1968-38,1982)","1976","32","","516","520","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106719","8.625","","8.866","","7.062","","112.17","","108.54","","98.49","","451.584","","","","","","","","","","","","","4","P -1","-P 1","2","","Bi H (P O3)4","","- Bi H O12 P4 -","- Bi H O12 P4 -","- Bi2 H2 O24 P8 -","2","1","","Palinka, K.; Jost, K.H.","Crystal structure of the polyphosphate (Bi H (P O3)4)X","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2285","2290","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106720","13.732","","6.933","","7.152","","90","","93.35","","90","","679.735","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","Bi (P O3)3","","- Bi O9 P3 -","- Bi O9 P3 -","- Bi4 O36 P12 -","4","1","","Palkina, K.; Jost, K.H.","Crystal structure of bismuth polyphosphate, Bi(P O3)3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2281","2285","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106721","5.754","","5.978","","8.557","","90","","91","","90","","294.294","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Zn (N O3)2 (H2 O)2","","- H4 N2 O8 Zn -","- N2 O8 Zn -","- N4 O16 Zn2 -","2","0.5","","Petrovic, D.; Ribar, B.","A redertimination of the crystal structure of Zn (N O3) (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1795","1796","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106722","20.825","","4.536","","14.368","","90","","109.33","","90","","1280.72","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(N H2 C S N H)2","","- C2 H6 N4 S2 -","- C2 H6 N4 S2 -","- C16 H48 N32 S16 -","8","1","","Pignedoli, A.; Peyronel, G.; Antolini, L.","The crystal structure of dithiobiurea, N,N' - bis(thiocarbamoyl) hydrazine, (N H2 C S N H)2","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1903","1906","","","","","","","","","","","","","","","","","","","","","","has coordinates","155719","2020-10-21","18:00:00",""
"2106723","5.743","","4.915","","9.361","","90","","90","","90","","264.231","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Co2 Mn3 O8 -","- Co2 Mn3 O8 -","- Co4 Mn6 O16 -","2","0.5","","Riou, A.; Lecerf, A.","Structure cristalline de Co2 Mn3 O8","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2487","2490","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106724","12.56","","9.501","","11.423","","90","","90","","90","","1363.14","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","N H4 Al2 Br7","","- Al2 Br7 H4 N -","- Al2 Br7 H4 N -","- Al8 Br28 H16 N4 -","4","1","","Rytter, E.; Rytter, B. E. D.; Oye, H. A.","The crystal structure of ammonium heptabromodialuminate N H4 Al2 Br7","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2177","2181","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106725","7.232","","3.468","","14.82","","90","","90","","90","","371.694","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","In2 V O5","","- In2 O5 V -","- In2 O5 V -","- In8 O20 V4 -","4","0.5","","Senegas, J.; Manaud, J.P.; Galy, J.","Sur un nouveau type d'oxydes doubles M(IV) In2 O5 (M = Ti, V): etude cristallochimique","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1614","1618","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106726","7.719","","7.719","","5.455","","90","","90","","120","","281.48","","","","","","","","","","","","","4","P 63 m c","P 6c -2c","186","","Li Cl O4 (H2 O)3","","- Cl H6 Li O7 -","- Cl H6 Li O7 -","- Cl2 H12 Li2 O14 -","2","0.166667","","Sequeira, A.; Bernal, I.; Faggiani, R.; Brown, I.D.","The structure of lithium perchlorate trihydrate Li (H2 O)3 Cl O4 - an X-ray and neutron diffraction study","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1735","1739","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106727","14.886","","9.337","","8.23","","90","","124.4","","90","","943.841","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Hg2 (C F3 C O2)2","","- C4 F6 Hg2 O4 -","- C4 F6 Hg2 O4 -","- C16 F24 Hg8 O16 -","4","0.5","","Sikirica, M.; Grdenic, D.","The crystal structure of mercury(I) trifluoroacetate","Acta Crystallographica B (24,1968-38,1982)","1974","30","","144","146","","","","","","","","","","","","","","","","","","","","","","has coordinates","155968","2020-10-21","18:00:00",""
"2106728","11.668","","9.824","","6.316","","90","","99.43","","90","","714.197","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Mn Br2 (H2 O)4","","- Br2 H8 Mn O4 -","- Br2 H8 Mn O4 -","- Br8 H32 Mn4 O16 -","4","1","","Sudarsanan, K.","Manganese bromide tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2720","2721","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106729","10.5775","","10.5775","","10.5775","","90","","90","","90","","1183.45","","","","","","","","","","","","","5","F m -3","-F 2 2 3","202","","K2 Pb Ni (N O2)6","","- K2 N6 Ni O12 Pb -","- K2 N6 Ni O12 Pb -","- K8 N24 Ni4 O48 Pb4 -","4","0.0416667","","Takagi, S.; Joesten, M.D.; Lenhert, P.G.","Potassium lead hexanitroniccolate(II)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1968","1970","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106730","10.78","","10.78","","10.78","","90","","90","","90","","1252.73","","","","","","","","","","","","","5","F m -3","-F 2 2 3","202","","K2 Ba (Ni (N O2)6)","","- Ba K2 N6 Ni O12 -","- Ba K2 N6 Ni O12 -","- Ba4 K8 N24 Ni4 O48 -","4","0.0416667","","Takagi, S.; Lehnert, P.G.; Joesten, M.D.","Potassium barium hexanitroniccolate(II)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1970","1972","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106731","5.492","","6.412","","8.832","","72.06","","87.73","","70.88","","278.921","","","","","","","","","","","","","4","P -1","-P 1","2","","Na (Cl O2) (H2 O)3","","- Cl H6 Na O5 -","- Cl H6 Na O5 -","- Cl2 H12 Na2 O10 -","2","1","","Tarimci, C.; Schempp, E.","Sodium chlorite trihydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2146","2149","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106732","6.792","","7.416","","5.558","","108.46","","125.29","","88.43","","212.333","","","","","","","","","","","","","3","P -1","-P 1","2","","D2 U3 O10","","- D2 O10 U3 -","- D2 O10 U3 -","- D2 O10 U3 -","1","0.5","","Taylor, J.C.; Wilson, P.W.","The deuterium location in deuterium triuranate, D2 U3 O10, by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1974","30","","151","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","156086","2020-10-21","18:00:00",""
"2106733","5.828","","8.534","","5.557","","90","","97.79","","90","","273.833","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","(U O2) Cl2 (H2 O)","","- Cl2 H2 O3 U -","- Cl2 H2 O3 U -","- Cl4 H4 O6 U2 -","2","0.5","","Taylor, J.C.; Wilson, P.W.","The structure of uranyl chloride monohydrate by neutron diffraction and the disorder of the water molecule","Acta Crystallographica B (24,1968-38,1982)","1974","30","","169","175","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106734","5.847","","8.596","","5.543","","90","","97.51","","90","","276.206","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","U O2 Cl2 D2 O","","- Cl2 D2 O3 U -","- Cl2 D2 O3 U -","- Cl4 D4 O6 U2 -","2","0.5","","Taylor, J.C.; Wilson, P.W.","The structure of Uranyl Chloride Monohydrate by neutron diffraction and the disorder of the water molecule","Acta Crystallographica B (24,1968-38,1982)","1974","30","","169","175","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106735","3.57","","3.57","","7.558","","90","","90","","90","","96.326","","","","","","","","","","","","","3","P 4/n m m :1","P 4ab 2ab -1ab","129","","","","- Ca Ga N -","- Ca Ga N -","- Ca2 Ga2 N2 -","2","0.125","","Verdier, P.; l'Haridon, P.; Marchand, R.; Maunaye, M.","Etude structurale de Ca Ga N","Acta Crystallographica B (24,1968-38,1982)","1974","30","","226","228","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106736","9.269","","12.5405","","6.1357","","90","","106.8","","90","","682.761","","","","","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","Co (N H4)2 (Be F4)2 (H2 O)6","","- Be2 Co F8 H20 N2 O6 -","- Be2 Co F8 H20 N2 O6 -","- Be4 Co2 F16 H40 N4 O12 -","2","0.5","","Vicat, J.; Duc Tran Qui; Filhol, A.; Aleonard, S.; Roudaut, E.; Thomas, M.","Structure cristalline de l'orthofluoroberyllate Co (N H4)2 (Be F4)2 (H2 O)6 par diffraction neutronique","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1895","1903","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106737","16.05","","16.63","","13.14","","90","","90","","108.1","","3333.67","","","","","","","","","","","","","5","B 1 1 b","B -2b","9","","(C (N H2)3)6 (Ce (C O3)5) (H2 O)4","","- C11 H44 Ce N18 O19 -","- C11 Ce N18 O19 -","- C44 Ce4 N72 O76 -","4","1","","Voliotis, S.; Rimsky, A.; Faucherre, J.","Etude structurale des carbonates complexes de cerium et de thorium. I. Structure cristalline et moleculaire du pentacarbonatocerate de guanidine tetrahydrate, (C (N H2)3)6 Ce (C O3)5 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2607","2611","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106738","16.15","","16.7","","13.23","","90","","90","","108.41","","3385.58","","","","","","","","","","","","","5","B 1 1 b","B -2b","9","","(C (N H2)3)6 (Th (C O3)5) (H2 O)4","","- C11 H44 N18 O19 Th -","- C11 H44 N18 O19 Th -","- C44 H176 N72 O76 Th4 -","4","1","","Voliotis, S.; Rimsky, A.","Etude structurale des carbonates complexes de cerium et de thorium II. Structure cristalline et moleculaire du pentacarbonatothorate de guanidine tetrahydrate, (C (N H2)3)6 Th (C O3)5 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2612","2615","","","","","","","","","","","","","","","","","","","","","","has coordinates","189298","2020-10-21","18:00:00",""
"2106739","9.6","","9.92","","13.64","","90.47","","104.38","","95.52","","1251.74","","","","","","","","","","","","","5","P -1","-P 1","2","","Na6 Th (C O3)5 (H2 O)12","","- C5 H24 Na6 O27 Th -","- C5 H24 Na6 O27 Th -","- C10 H48 Na12 O54 Th2 -","2","1","","Voliotis, S.; Rimsky, A.","Etude structurale des carbonates complexes de cerium et de thorium. III. Structure cristalline et moleculaire du pentacarbonatothorate de sodium dodecahydrate, Na6 Th (C O3)5 (H2 O)12","Acta Crystallographica B (24,1968-38,1982)","1975","31","11","2615","2620","10.1107/S056774087500831X","","","","","","","","","","","","","","","","","","","","","has coordinates","189368","2020-10-21","18:00:00",""
"2106740","9.53","","9.84","","13.58","","90.46","","104.5","","95.42","","1226.73","","","","","","","","","","","","","5","P -1","-P 1","2","","Na6 Ce (C O3)5 (H2 O)12","","- C5 H24 Ce Na6 O27 -","- C5 Ce Na6 O27 -","- C10 Ce2 Na12 O54 -","2","1","","Voliotis, S.; Rimsky, A.","Etude structurale des carbonates complexes de cerium et de thorium. IV. Structure cristalline et moleculaire du pentacarbonatocerate de sodium dodecahydrate, Na6 Ce (C O3)5 (H2 O)12","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2620","2622","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106741","10.224","","10.224","","5.189","","90","","90","","90","","542.407","","","","","","","","","","","","","2","P 42/n :2","-P 4bc","86","","","","- Nb3 Si -","- Nb3 Si -","- Nb24 Si8 -","8","1","","Waterstrat, R.M.; Flack, H.D.; Yvon, K.; Parthe, E.","Refinement of Nb3 Si Nb3 As","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2765","2769","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106742","13.38","","4.09","","5.66","","90","","90","","90","","309.739","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Na (S C N)","","- C N Na S -","- C N Na S -","- C4 N4 Na4 S4 -","4","0.5","","van Rooyen, P.H.; Boeyens, J.C.A.","Sodium thiocyanate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2933","2934","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106743","10.294","","10.294","","5.199","","90","","90","","90","","550.92","","","","","","","","","","","","","2","P 42/n :2","-P 4bc","86","","Nb3 As","","- As Nb3 -","- As Nb3 -","- As8 Nb24 -","8","1","","Waterstrat, R.M.; Yvon, K.; Flack, H.D.; Parthe, E.","Refinement of Nb3 Si Nb3 As","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2765","2769","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106744","45.75","","22.87","","4.0023","","90","","90","","90","","4187.62","","","","","","","","","","","","","3","P b 21 a","P -2a -2ab","29","","(Mo0.93 Ta0.07)5 O14","","- Mo4.65 O14 Ta0.35 -","- Mo4.65 O14 Ta0.35 -","- Mo74.4 O224 Ta5.6 -","16","4","","Yamazoe, N.; Kihlborg, L.","Mo5 O14 - twinning and three-dimensional structure, determined from a partly tantalum-substituted crystal","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1666","1672","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106745","10.601","","11.112","","19.661","","90","","90","","90","","2316.03","","","","","","","","","","","","","3","I b c a","-I 2b 2c","73","","","","- Bi P S4 -","- Bi P S4 -","- Bi16 P16 S64 -","16","1","","Zimmermann, H.; Nitsche, R.; Carpentier, C.D.","The crystal structure of bismuth thiophosphate Bi P S4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2003","2006","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106746","7.8249","","7.493","","16.9248","","90","","90","","105.041","","958.337","","","","","","","","","","","","","3","P 1 1 21/m","-P 2c","11","","Sr Mg F4","","- F4 Mg Sr -","- F4 Mg Sr -","- F48 Mg12 Sr12 -","12","3","","Abrahams, S.C.","Structurally ferroelectric Sr Mg F4","Acta Crystallographica B (39,1983-)","2002","58","","34","37","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106747","14.29","","14.29","","7.23","","90","","90","","90","","1476.4","","","","","","","","","","","","","3","I 4/m c m","-I 4 2c","140","","Pb5 Al3 F19","","- Al3 F19 Pb5 -","- Al3 F19 Pb5 -","- Al12 F76 Pb20 -","4","0.125","","Abrahams, S.C.; Ravez, J.; Ritter, H.; Ihringer, J.","Structure-property correlation over five phases and four transitions in Pb5 Al3 F19","Acta Crystallographica B (39,1983-)","2003","59","","557","574","","","","","","","","","","","","","","","","","","","","","","has coordinates","156365","2020-10-21","18:00:00",""
"2106748","10.211","","10.211","","5.3064","","90","","90","","90","","553.269","","","","","","","","","","","","","1","P -4 21 m","P -4 2ab","113","","","","- Ta -","- Ta -","- Ta30 -","30","3.75","","Arakcheeva, A.V.; Chapuis, G.; Birkedal, H.; Grinevich, V.V.; Pattison, P.","The commensurate composite sigma-structure of beta-tantalum","Acta Crystallographica B (39,1983-)","2003","59","","324","336","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106749","4.035","","5.601","","13.276","","90","","90","","90","","300.038","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Na S C N","","- C N Na S -","- C N Na S -","- C4 N4 Na4 S4 -","4","0.5","","Bats, J.W.; Coppens, P.; Kvick, A.","The experimental charge distribution in sulfur-containing molecules. Structure determination and electron density study of Na S C N at reduced temperatures","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1534","1542","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106750","4.138","","7.074","","13.09","","90","","97.19","","90","","380.16","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(N H4) (S C N)","","- C H4 N2 S -","- C H4 N2 S -","- C4 H16 N8 S4 -","4","1","","Bats, J.W.; Coppens, P.","The experimental charge distribution in sulfur-containing molecules. A study of the deformation density in (N H4) S C N at 81 K by combined X-ray and neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1542","1548","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106751","25.5873","","6.7771","","13.9694","","90","","92.08","","90","","2420.8","","","","","","","","","","","","","5","I 1 2/c 1","-I 2yc","15","","K3 (O N (S O3)3) (H2 O)1.5","","- H3 K3 N O11.5 S3 -","- H3 K3 N O11.5 S3 -","- H24 K24 N8 O92 S24 -","8","1","","Brown, G.M.; Strydom, O.A.W.","Tripotassium hydroxylaminetrisulfonate sesquihydrate, neutron data","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1591","1594","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106752","9.296","","8.076","","5.074","","90","","97.9","","90","","377.313","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Sn2 (Sn2 O2 F4)","","- F4 O2 Sn4 -","- F4 O2 Sn4 -","- F8 O4 Sn8 -","2","0.25","","Darriet, B.; Galy, J.","Synthese et structure cristalline du bis(difluorooxostannate(II)) d'etain(II), (Sn2 O2 F4) Sn2","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1489","1492","","","","","","","","","","","","","","","","","","","","","","has coordinates","156618","2020-10-21","18:00:00",""
"2106753","20.08","","7.51","","8.42","","90","","98.4","","90","","1256.12","","","","","","","","","","","","","6","C 1 2/m 1","-C 2y","12","","Sr (Fe (C N)5 (N O)) (H2 O)4","","- C5 H8 Fe N6 O5 Sr -","- C5 H8 Fe N6 O5 Sr -","- C20 H32 Fe4 N24 O20 Sr4 -","4","0.5","","Castellano, E.E.; Piro, O.E.; Rivero, B.E.","The crystal and molecular structure of strontium nitroprusside tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1725","1728","","","","","","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2106754","13.696","","13.696","","5.981","","90","","90","","90","","1121.92","","","","","","","","","","","","","2","I 41/a :2","-I 4ad","88","","","","- Nb O2 -","- Nb O2 -","- Nb32 O64 -","32","2","","Cheetham, A.K.; Rao, C.N.R.","A neutron diffraction study of niobium dioxide","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1579","1580","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106755","19.91","","5.237","","17.99","","90","","119.01","","90","","1640.45","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Na2 (C O3)","","- C Na2 O3 -","- C Na2 O3 -","- C24 Na48 O72 -","24","6","","Dusek, M.; Chapuis, G.; Meyer, M.; Petricek, V.","Sodium carbonate revisited","Acta Crystallographica B (39,1983-)","2003","59","","337","352","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106756","12.195","","12.637","","10.558","","108.11","","98.67","","111.63","","1371.22","","","","","","","","","","","","","4","P -1","-P 1","2","","Na10 (H2 W12 O42) (H2 O)20","","- H42 Na10 O62 W12 -","- Na10 O62 W12 -","- Na10 O62 W12 -","1","0.5","","Evans, H.T.jr.; Rollins, O.W.","Sodium paradodecatungstate 20-hydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1565","1567","","","","","","","","","","","","","","","","","","","","","","has coordinates","156840","2020-10-21","18:00:00",""
"2106757","22","","9.63","","6.87","","90.13","","92.13","","108.36","","1380.28","","","","","","","","","","","","","4","P 1","P 1","1","","Ca10 (P O4)4 (O H)","","- Ca10 H O17 P4 -","- Ca10 O17 P4 -","- Ca10 O17 P4 -","1","1","","Fernandez, M.E.; Ascencio, J.A.; Zorrilla-Cangas, C.; Garcia-Garcia, R.; Reyes-Gasga, J.","New model for the hydroxyapatite - octacalcium phosphate interface","Acta Crystallographica B (39,1983-)","2003","59","","175","181","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106758","6.64","","6.64","","7.92","","90","","90","","120","","302.407","","","","","","","","","","","","","4","P -6 2 m","P -6 -2","189","","","","- Al9 Fe Mg3 Si5 -","- Al9 Fe Mg3 Si5 -","- Al9 Fe Mg3 Si5 -","1","0.0833333","","Foss, S.; Olsen, A.; Simensen, C.J.; Tafto, J.","Determination of the crystal structure of the pi-(Al Fe Mg Si) phase using symmetry- and site-sensitive electron microscope techniques","Acta Crystallographica B (39,1983-)","2003","59","","36","42","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106759","8.7863","","8.7863","","6.1667","","90","","90","","90","","476.063","","","","","","","","","","","","","2","P -4 m 2","P -4 -2","115","","","","- Hg I2 -","- Hg I2 -","- Hg4 I8 -","4","0.5","","Hostettler, M.; Birkedal, H.; Schwarzenbach, D.","The structure of orange Hg I2. I. Polytypic layer structure","Acta Crystallographica B (39,1983-)","2002","58","","903","913","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106760","5.6","","5.6","","22.702","","90","","90","","120","","616.554","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","(Al2 O3)11 (H2 O)1.79","","- Al22 H3.58 O34.79 -","- Al22 O34.784 -","- Al22 O34.784 -","1","0.0416667","","Kato, K.; Saalfeld, H.","Alkalifreies wasserhaltiges beta-Al2 O3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1596","1598","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106761","6.88","","13.79","","4.18","","90","","90","","90","","396.578","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- Ag Er Se2 -","- Ag Er Se2 -","- Ag4 Er4 Se8 -","4","1","","Julien-Pouzol, M.; Laruelle, P.","Structure cristalline de Er Ag Se2","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1510","1512","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106762","11.092","","4.83","","16.405","","90","","94.28","","90","","876.436","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Sn3 (P O4)2","","- O8 P2 Sn3 -","- O8 P2 Sn3 -","- O32 P8 Sn12 -","4","1","","Mathew, M.; Schroeder, L.W.; Jordan, T.H.","The crystal structure of anhydrous stannous phosphate, Sn3 (P O4)2","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1812","1816","","","","","","","","","","","","","","","","","","","","","","has coordinates","157336","2020-10-21","18:00:00",""
"2106763","6.115","","13.244","","13.087","","90","","90","","90","","1059.88","","","","","","","","","","","","","4","C 2 2 21","C 2c 2","20","","Mn (N O3)2 (H2 O)","","- H2 Mn N2 O7 -","- Mn N2 O7 -","- Mn8 N16 O56 -","8","1","","Milinski, N.; Culum, Z.; Ribar, B.","The crystal structure of manganese nitrate monohydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1678","1682","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106764","3.952","","3.952","","17.244","","90","","90","","120","","233.24","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Cu Se -","- Cu Se -","- Cu6 Se6 -","6","0.25","","Milman, V.","Klockmannite, Cu Se: structure, properties and phase stability from ab initio modelling","Acta Crystallographica B (39,1983-)","2002","58","","437","447","10.1107/S0108768102003269","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106765","3.85","","3.85","","16.555","","90","","90","","120","","212.511","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Cu Se -","- Cu Se -","- Cu6 Se6 -","6","0.25","","Milman, V.","Klockmannite, Cu Se: structure, properties and phase stability from ab initio modelling","Acta Crystallographica B (39,1983-)","2002","58","","437","447","10.1107/S0108768102003269","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106766","3.778","","3.778","","15.908","","90","","90","","120","","196.639","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Cu Se -","- Cu Se -","- Cu6 Se6 -","6","0.25","","Milman, V.","Klockmannite, Cu Se: structure, properties and phase stability from ab initio modelling","Acta Crystallographica B (39,1983-)","2002","58","","437","447","10.1107/S0108768102003269","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106767","3.658","","3.658","","15.106","","90","","90","","120","","175.052","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Cu Se -","- Cu Se -","- Cu6 Se6 -","6","0.25","","Milman, V.","Klockmannite, Cu Se: structure, properties and phase stability from ab initio modelling","Acta Crystallographica B (39,1983-)","2002","58","","437","447","10.1107/S0108768102003269","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106768","3.604","","3.604","","14.597","","90","","90","","120","","164.196","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Cu Se -","- Cu Se -","- Cu6 Se6 -","6","0.25","","Milman, V.","Klockmannite, Cu Se: structure, properties and phase stability from ab initio modelling","Acta Crystallographica B (39,1983-)","2002","58","","437","447","10.1107/S0108768102003269","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106769","3.706","","3.706","","12.046","","90","","90","","120","","143.28","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Cu Se -","- Cu Se -","- Cu6 Se6 -","6","0.25","","Milman, V.","Klockmannite, Cu Se: structure, properties and phase stability from ab initio modelling","Acta Crystallographica B (39,1983-)","2002","58","","437","447","10.1107/S0108768102003269","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106770","3.691","","3.691","","11.442","","90","","90","","120","","134.996","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Cu Se -","- Cu Se -","- Cu6 Se6 -","6","0.25","","Milman, V.","Klockmannite, Cu Se: structure, properties and phase stability from ab initio modelling","Acta Crystallographica B (39,1983-)","2002","58","","437","447","10.1107/S0108768102003269","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106771","4.999","","7.872","","13.635","","90","","90","","90","","536.566","","","","","","","","","","","","","4","A 1 2 1","A 2y","5","","La3 (Ta0.5 Ga0.5) Ga5 O14","","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga11 La6 O28 Ta -","2","0.5","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La3 Nb0.5 Ga5.5 O14 and La3 Ta0.5 Ga5.5O14","Acta Crystallographica B (39,1983-)","2002","58","","939","947","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106772","9.926","","31.728","","4.095","","90","","90","","96","","1282.58","","","","","","","","","","","","","4","P 1 1 21/m","-P 2c","11","","Y Se F0.948 O0.026","","- F0.948 O0.026 Se Y -","- F0.948 O0.026 Se Y -","- F18.96 O0.52 Se20 Y20 -","20","5","","Nguyen, H.D.; Laruelle, P.","Etude structurale des polytypes a deux anions L Se F ( L = Y, Ho, Er ) . III. Structure cristalline du polytype monoclinique a dix couches du fluoroseleniure d'yttrium 'Y Se F' 10M","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1444","1448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106773","9.695","","5.635","","4.912","","90","","103.35","","90","","261.098","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Cu2 Mn3 O8 -","- Cu2 Mn3 O8 -","- Cu4 Mn6 O16 -","2","0.25","","Riou, A.; Lecerf, A.","Structure de Cu2 Mn3 O8","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1896","1900","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106774","5.0236","","7.956","","13.78","","90","","90","","90","","550.756","","","","","","","","","","","","","4","A 1 2 1","A 2y","5","","La3 (Nb0.5 Ga0.5) Ga5 O14","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga11 La6 Nb O28 -","2","0.5","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La3 Nb0.5 Ga5.5 O14 and La3 Ta0.5 Ga5.5 O14","Acta Crystallographica B (39,1983-)","2002","58","","939","947","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106775","4.984","","7.664","","13.274","","90","","90","","90","","507.032","","","","","","","","","","","","","4","A 1 2 1","A 2y","5","","La3 (Nb0.5 Ga0.5) Ga5 O14","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga11 La6 Nb O28 -","2","0.5","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La3 Nb0.5 Ga5.5 O14 and La3 Ta0.5 Ga5.5 O14","Acta Crystallographica B (39,1983-)","2002","58","","939","947","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106776","8.4551","0.0007","10.012","0.001","17.073","0.002","90","","101.643","0.009","90","","1415.5","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","dicesium copper tetraaluminate","","- Al12 Cs6 Cu3 O24 -","- Al4 Cs2 Cu O8 -","- Al24 Cs12 Cu6 O48 -","6","1.5","RA5007","Shvanskaya, Larisa; Yakubovich, Olga; Massa, Werner; Vasiliev, Alexander","Two-dimensional zeolite-like network in the new caesium copper aluminate Cs~2~CuAl~4~O~8~","Acta Crystallographica Section B","2015","71","5","","","10.1107/S2052520615014699","","","0.71073","MoKα","","0.0296","0.0271","","","0.0571","0.0581","","","","","","1.231","","","","has coordinates,has Fobs","158231","2020-10-21","18:00:00",""
"2106777","21.658","0.004","5.6648","0.0009","15.092","0.003","90","","119.433","0.011","90","","1612.6","0.5","293","2","293","2","","","","","","","","3","C 1 2 1","C 2y","5","","Bi-sulfate","","- Bi14 O36 S5 -","- Bi14 O34 S5 -","- Bi28 O68 S10 -","2","0.5","DK5037","Pinto, Daniela; Garavelli, Anna; Bindi, Luca","Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi~14~O~16~(SO~4~)~5~ and Bi~30~O~33~(SO~4~)~9~(AsO~4~)~2~","Acta Crystallographica Section B","2015","71","5","","","10.1107/S205252061501358X","","","0.71073","MoKα","","0.1557","0.1241","","","0.311","0.3419","","","","","","1.187","","","","has coordinates,has Fobs","201369","2020-10-21","18:00:00",""
"2106778","5.67","0.003","13.9408","0.0009","22.7908","0.0018","80.903","0.005","82.854","0.014","78.27","0.02","1733.7","0.9","293","2","293","2","","","","","","","","4","P 1","P 1","1","","","","- As2 Bi30 O77 S9 -","- As0.42 Bi7.5 O15.3 S2.33 -","- As1.68 Bi30 O61.2 S9.32 -","4","4","","Pinto, Daniela; Garavelli, Anna; Bindi, Luca","Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi~14~O~16~(SO~4~)~5~ and Bi~30~O~33~(SO~4~)~9~(AsO~4~)~2~","Acta Crystallographica Section B","2015","71","5","","","10.1107/S205252061501358X","","","0.71073","MoKα","","0.239","0.1189","","","0.2719","0.3741","","","","","","0.967","","","","has coordinates,has Fobs","201369","2020-10-21","18:00:00",""
"2106779","14.412","","5.389","","12.797","","90","","113.09","","90","","914.274","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(N2 H5) Cl O4","","- Cl H5 N2 O4 -","- Cl H5 N2 O4 -","- Cl8 H40 N16 O32 -","8","1","","Conant, J.W.; Roof, R.B.jr.","The Crystal Structures of the Isostructural Compounds Hydrazinium Fluoroborate and Hydrazinium Perchlorate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1928","1932","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106780","14.006","","5.316","","12.387","","90","","112.87","","90","","849.783","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(N2 H5) (B F4)","","- B F4 H5 N2 -","- B F4 H5 N2 -","- B8 F32 H40 N16 -","8","1","","Conant, J.W.; Roof, R.B.jr.","The crystal structures of the isostructural compounds hydrazinium fluoroborate and hydrazinium perchlorate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1928","1932","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106781","7.276","","14.332","","7.419","","90","","90","","90","","773.651","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Pu5 Rh4 -","- Pu5 Rh4 -","- Pu20 Rh16 -","4","0.5","","Cromer, D.T.","Plutonium-rhodium Pu5 Rh4","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1993","1995","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106782","11.012","","11.012","","5.727","","90","","90","","90","","694.48","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","Pu5 Ir3","","- Ir3 Pu5 -","- Ir3 Pu5 -","- Ir12 Pu20 -","4","0.125","","Cromer, D.T.","Plutonium-iridium Pu5 Ir3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1996","1997","","","","","","","","","","","","","","","","","","","","","","has coordinates","158576","2020-10-21","18:00:00",""
"2106783","8.794","","22.737","","12.86","","90","","90","","90","","2571.35","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","K4 (Bi2 Br10) (H2 O)4","","- Bi2 Br10 H8 K4 O4 -","- Bi2 Br10 K4 O4 -","- Bi8 Br40 K16 O16 -","4","0.5","","Lazarini, F.","Potassium and ammonium decabromodibismuthate(III) tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1954","1956","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106785","5.5562","","5.4069","","16.073","","90","","95.886","","90","","480.316","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Na4 (Zr2 F12)","","- F12 Na4 Zr2 -","- F12 Na4 Zr2 -","- F24 Na8 Zr4 -","2","0.5","","Brunton, G.","The cyrstal structure of gamma-Na2 Zr F6","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2164","2166","","","","","","","","","","","","","","","","","","","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2106786","6.3073","","6.3073","","7.8907","","90","","90","","120","","271.852","","","","","","","","","","","","","4","P -3","-P 3","147","","K Na Th F6","","- F6 K Na Th -","- F6 K Na Th -","- F12 K2 Na2 Th2 -","2","0.333333","","Brunton, G.","The crystal structure of K Na Th F6","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1185","1187","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106787","8.649","","8.176","","7.4453","","90","","90","","90","","526.489","","","","","","","","","","","","","3","P 21 m a","P -2a 2a","26","","Rb Th3 F13","","- F13 Rb Th3 -","- F13 Rb Th3 -","- F26 Rb2 Th6 -","2","0.5","","Brunton, G.","The Crystal Structure of Rb Th3 F13","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1823","1826","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106788","11.52","","11.222","","7.868","","90","","98.3","","90","","1006.5","","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","Rb5 Zr4 F21","","- F21 Rb5 Zr4 -","- F21 Rb5 Zr4 -","- F42 Rb10 Zr8 -","2","1","","Brunton, G.","The Crystal Structure of Rb5 Zr4 F21","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1944","1948","","","","","","","","","","","","","","","","","","","","","","has coordinates","158752","2020-10-21","18:00:00",""
"2106789","15.444","","9.082","","7.35","","95.07","","92.73","","89.04","","1025.65","","","","","","","","","","","","","6","P -1","-P 1","2","","Na2 (Pt (C N)4) (H2 O)3","","- C4 H6 N4 Na2 O3 Pt -","- C4 H6 N4 Na2 O3 Pt -","- C16 H24 N16 Na8 O12 Pt4 -","4","2","","Johnson, P.L.; Koch, T.R.; Williams, J.M.","Structural studies of precursor and partially oxidized conducting complexes. VII. A neutron diffraction study of disodium tetracyanoplatinate(II) trihydrate","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1976","1979","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106790","13.126","","6.692","","13.717","","90","","121.322","","90","","1029.29","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(N H4)4 (U F8)","","- F8 H16 N4 U -","- F8 H16 N4 U -","- F32 H64 N16 U4 -","4","0.5","","Rosenzweig, A.; Cromer, D.T.","The Crystal Structure of (N H4)4 U F8","Acta Crystallographica B (24,1968-38,1982)","1970","26","","38","44","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106791","8.477","","8.364","","7.308","","88.383","","96.083","","106.333","","494.438","","","","","","","","","","","","","4","P -1","-P 1","2","","(N H4)4 Th F8","","- F8 H16 N4 Th -","- F8 N4 Th -","- F16 N8 Th2 -","2","1","","Ryan, R.R.; Penneman, R.A.; Rosenzweig, A.","The Crystal Structure of Ammonium Thorium(IV) Octafluoride, (N H4)4 Th F8","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1958","1962","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106792","9.9462","","9.9462","","7.1983","","90","","90","","120","","616.701","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb1.56 Ca2.44) (Pb3.06 Ca2.94) (V O4)6 F2","","- Ca5.38 F2 O24 Pb4.62 V6 -","- Ca5.38 F2 O24 Pb4.62 V6 -","- Ca5.38 F2 O24 Pb4.62 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. I. Disequilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","138","145","","","","","","","","","","","","","","","","","","","","","","has coordinates","159187","2020-10-21","18:00:00",""
"2106793","10.0011","","10.0011","","7.1993","","90","","90","","120","","623.615","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb1.12 Ca2.88) (Pb3.78 Ca2.22) (V O4)6 (F0.6 O0.7)","","- Ca5.1 F0.6 O24.7 Pb4.9 V6 -","- Ca5.1 F0.6 O24.7 Pb4.9 V6 -","- Ca5.1 F0.6 O24.7 Pb4.9 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. I. Disequilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","138","145","","","","","","","","","","","","","","","","","","","","","","has coordinates","159188","2020-10-21","18:00:00",""
"2106794","10.0025","","10.0025","","7.1858","","90","","90","","120","","622.62","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb0.64 Ca3.36) (Pb4.14 Ca1.86) (V O4)6 (F0.6 O0.7)","","- Ca5.22 F0.6 O24.7 Pb4.78 V6 -","- Ca5.22 F0.6 O24.7 Pb4.78 V6 -","- Ca5.22 F0.6 O24.7 Pb4.78 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. I. Disequilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","138","145","","","","","","","","","","","","","","","","","","","","","","has coordinates","159189","2020-10-21","18:00:00",""
"2106795","9.737","","9.7358","","7.00572","","90","","90","","120.002","","575.137","","","","","","","","","","","","","4","P 1 1 21/m","-P 2c","11","","Ca10 (V O4)6 (F0.9 O0.05)2","","- Ca10 F1.8 O24.1 V6 -","- Ca10 F1.8 O24.1 V6 -","- Ca10 F1.8 O24.1 V6 -","1","0.25","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106796","9.7835","","9.7835","","7.0318","","90","","90","","120","","582.889","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb0.57 Ca9.43) (V O4)6 (F0.9 O0.05)2","","- Ca9.43 F1.8 O24.1 Pb0.57 V6 -","- Ca9.46 F1.8 O24.1 Pb0.54 V6 -","- Ca9.46 F1.8 O24.1 Pb0.54 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159191","2020-10-21","18:00:00",""
"2106797","9.8208","","9.8208","","7.0521","","90","","90","","120","","589.037","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb1.33 Ca8.67) (V O4)6 (F0.81 O0.095)2","","- Ca8.67 F1.62 O24.19 Pb1.33 V6 -","- Ca8.72 F1.62 O24.2 Pb1.28 V6 -","- Ca8.72 F1.62 O24.2 Pb1.28 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159192","2020-10-21","18:00:00",""
"2106798","9.9175","","9.9175","","7.1154","","90","","90","","120","","606.086","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb3.01 Ca6.99) (V O4)6 (F0.79 O0.105)2","","- Ca6.99 F1.58 O24.21 Pb3.01 V6 -","- Ca7 F1.58 O24.22 Pb3 V6 -","- Ca7 F1.58 O24.22 Pb3 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159193","2020-10-21","18:00:00",""
"2106799","9.9174","","9.9174","","7.1199","","90","","90","","120","","606.457","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb3.06 Ca6.94) (V O4)6 (F0.85 O0.075)2","","- Ca6.94 F1.7 O24.15 Pb3.06 V6 -","- Ca6.94 F1.7 O24.14 Pb3.06 V6 -","- Ca6.94 F1.7 O24.14 Pb3.06 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159194","2020-10-21","18:00:00",""
"2106800","9.8441","","9.8441","","7.0635","","90","","90","","120","","592.792","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb1.76 Ca8.24) (V O4)6 (F0.75 O0.125)2","","- Ca8.24 F1.5 O24.25 Pb1.76 V6 -","- Ca8.28 F1.5 O24.26 Pb1.72 V6 -","- Ca8.28 F1.5 O24.26 Pb1.72 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159195","2020-10-21","18:00:00",""
"2106801","9.9559","","9.9559","","7.1508","","90","","90","","120","","613.827","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb3.82 Ca6.18) (V O4)6 (F0.73 O0.135)2","","- Ca6.18 F1.46 O24.27 Pb3.82 V6 -","- Ca6.18 F1.46 O24.28 Pb3.82 V6 -","- Ca6.18 F1.46 O24.28 Pb3.82 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159196","2020-10-21","18:00:00",""
"2106802","9.9856","","9.9856","","7.1825","","90","","90","","120","","620.233","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb4.42 Ca5.58) (V O4)6 (F0.85 O0.075)2","","- Ca5.58 F1.7 O24.15 Pb4.42 V6 -","- Ca5.58 F1.7 O24.15 Pb4.42 V6 -","- Ca5.58 F1.7 O24.15 Pb4.42 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159197","2020-10-21","18:00:00",""
"2106803","10.0233","","10.0233","","7.241","","90","","90","","120","","630.015","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb5.55 Ca4.45) (V O4)6 (F0.68 O0.16)2","","- Ca4.45 F1.36 O24.32 Pb5.55 V6 -","- Ca4.44 F1.36 O24.32 Pb5.56 V6 -","- Ca4.44 F1.36 O24.32 Pb5.56 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159198","2020-10-21","18:00:00",""
"2106804","10.0531","","10.0531","","7.3033","","90","","90","","120","","639.219","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","(Pb7 Ca3) (V O4)6 (F0.53 O0.235)2","","- Ca3 F1.06 O24.47 Pb7 V6 -","- Ca3.04 F1.06 O24.46 Pb6.96 V6 -","- Ca3.04 F1.06 O24.46 Pb6.96 V6 -","1","0.0833333","","Dong Zhili; White, T.J.","Calcium-lead fluoro-vanadinite apatites. II. Equilibrium structures","Acta Crystallographica B (39,1983-)","2004","60","","146","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","159199","2020-10-21","18:00:00",""
"2106805","12.56","0.007","7.667","0.005","14.624","0.009","90","","109.259","0.016","90","","1329.4","1.4","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-furylfulgide with isopropylidene-1E","","- C15 H16 O4 -","- C15 H16 O4 -","- C60 H64 O16 -","4","1","","Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro","Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group","Acta Crystallographica Section B","2015","71","5","535","542","10.1107/S2052520615015267","","","0.71075","MoKα","","0.0637","0.0478","","","0.1278","0.1412","","","","","","1.084","","","","has coordinates,has Fobs","159532","2020-10-21","18:00:00",""
"2106806","12.6826","0.0009","7.9499","0.0006","14.9392","0.0011","90","","107.531","0.002","90","","1436.29","0.18","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-furylfulgide with-2-butylidene-2E","","- C16 H18 O4 -","- C16 H18 O4 -","- C64 H72 O16 -","4","1","","Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro","Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group","Acta Crystallographica Section B","2015","71","5","535","542","10.1107/S2052520615015267","","","0.71075","MoKα","","0.1104","0.0606","","","0.1683","0.2066","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","159532","2020-10-21","18:00:00",""
"2106807","12.3175","0.0007","8.1863","0.0004","15.1293","0.0008","90","","106.327","0.001","90","","1464.04","0.13","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-furylfulgide with cyclopentylidene-3E","","- C17 H18 O4 -","- C17 H18 O4 -","- C68 H72 O16 -","4","1","","Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro","Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group","Acta Crystallographica Section B","2015","71","5","535","542","10.1107/S2052520615015267","","","0.71075","MoKα","","0.053","0.0452","","","0.1211","0.1269","","","","","","1.084","","","","has coordinates,has Fobs","159532","2020-10-21","18:00:00",""
"2106808","9.6047","0.0007","14.4631","0.001","11.3814","0.0008","90","","91.355","0.002","90","","1580.59","0.19","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-furylfulgide with cyclohexylidene-4E","","- C18 H20 O4 -","- C18 H20 O4 -","- C72 H80 O16 -","4","1","","Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro","Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group","Acta Crystallographica Section B","2015","71","5","535","542","10.1107/S2052520615015267","","","0.71075","MoKα","","0.0966","0.0419","","","0.1042","0.1298","","","","","","1.041","","","","has coordinates,has Fobs","159532","2020-10-21","18:00:00",""
"2106809","4.828","","6.004","","12.794","","90","","90","","90","","370.864","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Cs Be F3","","- Be Cs F3 -","- Be Cs F3 -","- Be4 Cs4 F12 -","4","0.5","","Steinfink, H.; Brunton, G.D.","The crystal structure of Cs Be F3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","807","810","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106810","12.18","","18.47","","5.5","","90","","91","","90","","1237.12","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Na4 Sn3 F10","","- F10 Na4 Sn3 -","- F10 Na4 Sn3 -","- F40 Na16 Sn12 -","4","0.5","","Bergerhoff, G.; Goost, L.","Die Kristallstruktur des Tetranatrium-Dekafluorotristannat(II), Na4 Sn3 F10","Acta Crystallographica B (24,1968-38,1982)","1970","26","","19","23","","","","","","","","","","","","","","","","","","","","","","has coordinates","160021","2020-10-21","18:00:00",""
"2106811","9.691","","8.017","","7.828","","90","","90","","90","","608.179","","","","","","","","","","","","","4","P 21 21 2","P 2 2ab","18","","Ba S4 (H2 O)","","- Ba H2 O S4 -","- Ba H2 O S4 -","- Ba4 H8 O4 S16 -","4","1","","Abrahams, S. C.; Bernstein, J. L.","Measurement of the Structure of Piezoelectric Ba S4 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1969","25","11","2365","2370","10.1107/S0567740869005711","","","","","","","","","","","","","","","","","","","","","has coordinates","189185","2020-10-21","18:00:00",""
"2106812","10.536","","10.536","","10.536","","90","","90","","90","","1169.57","","","","","","","","","","","","","4","I a -3","-I 2b 2c 3","206","","In32 O N17 F43","","- F43 In32 N17 O -","- F43.008 In32 N16.96 O1.024 -","- F43.008 In32 N16.96 O1.024 -","1","0.0208333","","Abrait, N.; Laval, J.P.; Frit, B.; Roult, G.","Structure Cristalline de l'Oxynitrofluorure d'Indium In32 O N17 F43","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1088","1093","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106813","10.527","","10.527","","8.4079","","90","","90","","90","","931.744","","","","","","","","","","","","","5","P 4/m n c","-P 4 2n","128","","(Na2 (S O4))4 (D2 O2)2 (Na Cl)","","- Cl D4 Na9 O20 S4 -","- Cl D4 Na9 O20 S4 -","- Cl2 D8 Na18 O40 S8 -","2","0.125","","Adams, J.M.; Hewat, A.W.; Ramdas, V.","Neutron profile refinement of (Na2 S O4)4 (D2 O2)2 Na Cl","Acta Crystallographica B (24,1968-38,1982)","1981","37","","915","917","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106814","9.638","","9.638","","9.638","","90","","90","","90","","895.284","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Ba Al2 O4 (H2 O)","","- Al2 Ba H2 O5 -","- Al2 Ba1.01714 O5.14286 -","- Al14 Ba7.12 O36 -","7","0.145833","","Ahmed, A.H.M.; Dent Glasser, L.S.; King, M.G.","Barium aluminate hydrates. VI. The crystal structure of Ba O Al2 O3 H2 O","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1166","1167","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106815","18.354","","18.586","","6.608","","90","","90","","90","","2254.17","","","","","","","","","","","","","6","F d d 2","F 2 -2d","43","","(Na15.68 Ca0.32) (Al16.32 Si23.68 O80) (H2 O)16","","- Al16.32 Ca0.32 H32 Na15.68 O96 Si23.68 -","- Al16.32 Ca0.32 Na15.68 O96 Si23.68 -","- Al16.32 Ca0.32 Na15.68 O96 Si23.68 -","1","0.0625","","Alberti, A.; Vezzalini, G.","A partially disordered natrolite: Relationships between cell parameters and Si-Al distribution","Acta Crystallographica B (24,1968-38,1982)","1981","37","","781","788","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106816","8.45","","4.95","","8.21","","90","","107.5","","90","","327.51","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Li2 (S O4)","","- Li2 O4 S -","- Li2 O4 S -","- Li8 O16 S4 -","4","1","","Alcock, N.W.; Evans, D.A.; Jenkins, H.D.B.","Lithium sulfate - a redetermination","Acta Crystallographica B (24,1968-38,1982)","1973","29","","360","361","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106817","7.51","","7.407","","6.069","","90","","90","","120","","292.368","","","","","","","","","","","","","4","P 1 1 21/m","-P 2c","11","","Tl3 F C O3","","- C F O3 Tl3 -","- C F O3 Tl3 -","- C2 F2 O6 Tl6 -","2","0.5","","Alcock, N.W.","The crystal structure of thallous fluoride carbonate","Acta Crystallographica B (24,1968-38,1982)","1973","29","","498","502","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106818","10.239","","7.018","","7.933","","90","","90","","90","","570.044","","","","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","Te2 H P O7","","- H O7 P Te2 -","- O7 P Te2 -","- O28 P4 Te8 -","4","1","","Alcock, N.W.; Harrison, W.D.","Refinement of the Structure of Tellurium Phosphate Te2 O3 H P O4","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1809","1811","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106819","15.468","","7.275","","12.757","","90","","117.23","","90","","1276.45","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Cs3 Np Cl4 O2","","- Cl4 Cs3 Np O2 -","- Cl4 Cs3 Np O2 -","- Cl16 Cs12 Np4 O8 -","4","0.5","","Alcock, N.W.; Roberts, M.M.","Cesium Tetrachlorodioxoneptunate(V)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1805","1806","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106820","8.252","","13.105","","10.218","","90","","90","","90","","1105","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","H Cl O4 (H2 O)3","","- Cl H7 O7 -","- Cl H7 O7 -","- Cl8 H56 O56 -","8","1","","Almloef, J.","Hydrogen Bond Studies. L. The Crystal Structure of Perchloric Acid Trihydrate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","481","485","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106821","5.674","","9.4409","","8.21","","90","","110.414","","90","","412.17","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Pd6 P","","- P Pd6 -","- P Pd6 -","- P4 Pd24 -","4","1","","Andersson, Y.; Rundqvist, S.; Tellgren, R.; Thomas, J.O.; Flanagan, T.B.","Neutron Powder Diffraction Investigation of Pure and Deuterated Palladium Phosphide Pd6 P","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1965","1972","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106822","5.6846","","9.4611","","8.2181","","90","","110.414","","90","","414.232","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Pd6 D0.0915 P","","- D0.0915 P Pd6 -","- D0.0915 P Pd6 -","- D0.366 P4 Pd24 -","4","1","","Andersson, I.; Flanagan, T.B.; Tellgren, R.; Thomas, J.O.; Rundqvist, S.","Neutron powder diffraction Investigation of pure and deuterated palladium phosphide Pd6 P","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1965","1972","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106823","5.6858","","9.4632","","8.2192","","90","","110.431","","90","","414.421","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Pd6 D0.1415 P","","- D0.1415 P Pd6 -","- D0.1415 P Pd6 -","- D0.566 P4 Pd24 -","4","1","","Andersson, Y.; Thomas, J.O.; Rundqvist, S.; Tellgren, R.; Flanagan, T.B.","Neutron powder diffraction Investigation of pure and deuterated palladium phosphide Pd6 P","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1965","1972","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106824","5.687","","9.4654","","8.2196","","90","","110.3","","90","","414.977","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Pd6 D0.1755 P","","- D0.1755 P Pd6 -","- D0.1755 P Pd6 -","- D0.702 P4 Pd24 -","4","1","","Andersson, Y.; Tellgren, R.; Rundqvist, S.; Flanagan, T.B.; Thomas, J.O.","Neutron powder diffraction Investigation of pure and deuterated palladium phosphide Pd6 P","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1965","1972","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106825","5.6847","","9.4621","","8.202","","90","","110.109","","90","","414.285","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Pd6 D0.09 P","","- D0.09 P Pd6 -","- D0.09 P Pd6 -","- D0.36 P4 Pd24 -","4","1","","Andersson, Y.; Thomas, J.O.; Rundqvist, S.; Flanagan, T.B.; Tellgren, R.","Neutron powder diffraction Investigation of pure and deuterated palladium phosphide Pd6 P","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1965","1972","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106826","11.014","","5.851","","4.942","","90","","109.73","","90","","299.78","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Ca2 Mn3 O8 -","- Ca2 Mn3 O8 -","- Ca4 Mn6 O16 -","2","0.25","","Ansell, G.B.; Horowitz, H.S.; Modrick, M.A.; Longo, J.M.; Poeppelmeier, K.R.","Structure of Calcium Manganese Oxide Ca2 Mn3 O8","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1795","1797","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106827","13.091","","3.277","","5.897","","90","","118.91","","90","","221.451","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Co Mo2 S4 -","- Co Mo2 S4 -","- Co2 Mo4 S8 -","2","0.25","","Anzenhofer, K.; de Boer, J.J.","Refinement of crystal structure of Co Mo2 S4","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1419","1420","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106828","6.169","","9.822","","13.139","","90","","111.65","","90","","739.955","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Nd (Mo O4) (Re O4)","","- Mo Nd O8 Re -","- Mo Nd O8 Re -","- Mo4 Nd4 O32 Re4 -","4","1","","Argeles, D.; Sivestre, J.P.F.; Quarton, M.","Structure du Molybdoperrhenate de Neodyme Nd (Mo O4) (Re O4)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1690","1693","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106829","5.898","","5.898","","5.898","","95.4","","95.4","","95.4","","202.253","","","","","","","","","","","","","4","R 3 :R","P 3*","146","","Ni (S O3) (H2 O)6","","- H12 Ni O9 S -","- H12 Ni O9 S -","- H12 Ni O9 S -","1","0.333333","","Baggio, S.; Becka, L.N.","A reinvestigation of the structure of nickel sulphite hexahydrate, Ni S O3 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1150","1155","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106830","7.554","","7.554","","14.452","","90","","90","","120","","714.188","","","","","","","","","","","","","6","P 63/m","-P 6c","176","","La (Fe (C N)6) (H2 O)5","","- C6 H10 Fe La N6 O5 -","- C6 Fe La N6 O5 -","- C12 Fe2 La2 N12 O10 -","2","0.166667","","Bailey, W.E.; Williams, R.J.; Milligan, W.O.","The crystal structure of La Fe (C N)6 (H2 O)5","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1365","1368","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106831","5.668","","5.668","","5.668","","77.01","","77.01","","77.01","","169.954","","","","","","","","","","","","","4","R -3 :R","-P 3*","148","","(N H4)2 (Pt (O H)6)","","- H14 N2 O6 Pt -","- H14 N2 O6 Pt -","- H14 N2 O6 Pt -","1","0.166667","","Bandel, G.; Platte, C.; Troemel, M.","Ammonium-hexahydroxoplatinat(IV) und Strukturverfeinerung fuer Kalium-hexahydroxoplatinat(IV)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1544","1546","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106832","5.658","","5.658","","5.658","","69.04","","69.04","","69.04","","152.371","","","","","","","","","","","","","4","R -3 :R","-P 3*","148","","K2 (Pt (O H)6)","","- H6 K2 O6 Pt -","- H6 K2 O6 Pt -","- H6 K2 O6 Pt -","1","0.166667","","Bandel, G.; Platte, C.; Troemel, M.","Ammonium-hexahydroxoplatinat(IV) und Strukturverfeinerung fuer Kalium-hexahydroxoplatinat(IV)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1544","1546","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106833","6.05","","6.05","","6.05","","60.13","","60.13","","60.13","","157.046","","","","","","","","","","","","","3","R -3 c :R","-P 3* 2n","167","","Ba Tb1.002 O3","","- Ba O3 Tb1.002 -","- Ba O3 Tb1.002 -","- Ba2 O6 Tb2.004 -","2","0.166667","","Banks, E.; la Placa, S.J.; Kunnmann, W.; Corliss, L.M.; Hastings, J.M.","A note on the crystal and magnetic structure of Ba Tb O3","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3429","3430","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106834","4.265","","4.265","","41.96","","90","","90","","120","","661.004","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu I -","- Cu I -","- Cu12 I12 -","12","0.333333","","Batchelor, R.; Birchall, T.","Structure of Cuprous Iodide, Polytype 12R","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1260","1263","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106835","12.04","","6.36","","8.28","","93","","92.4","","95.9","","629.1","","","","","","","","","","","","","4","P -1","-P 1","2","","Zr2 (S O4)4 (H2 O)14","","- H28 O30 S4 Zr2 -","- O30 S4 Zr2 -","- O30 S4 Zr2 -","1","0.5","","Bear, I.J.; Mumme, W.G.","The Crystal Chemistry of Zirconium Sulphates. I. The Structure of the Heptahydrate, a Dimer with the Formula Zr2 (S O4)4 (H2 O)7","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1558","1565","","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"2106836","11.9","","6.17","","7.57","","106.5","","95.7","","104.6","","506.891","","","","","","","","","","","","","4","P -1","-P 1","2","","Zr2 (S O4)4 (H2 O)10","","- H20 O26 S4 Zr2 -","- O26 S4 Zr2 -","- O26 S4 Zr2 -","1","0.5","","Bear, I.J.; Mumme, W.G.","The Crystal Chemistry of Zirconium Sulphates. II. The Structure of the alpha-Pentahydrate, Zr2 (S O4)4 (H2 O)8 * (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1566","1572","","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"2106837","8.55","","7.6","","7.71","","101.4","","98.6","","89.9","","485.39","","","","","","","","","","","","","4","P -1","-P 1","2","","Zr2 (S O4)4 (H2 O)10","","- H20 O26 S4 Zr2 -","- O26 S4 Zr2 -","- O26 S4 Zr2 -","1","0.5","","Bear, I.J.; Mumme, W.G.","The Crystal Chemistry of Zirconium Sulphates. III. The Structure of the beta-Pentahydrate, Zr2 (S O4)4 (H2 O)8 * (H2 O)2, and the Inter-relationship of the Four Higher Hydrates","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1572","1580","","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"2106838","8.591","","20.84","","5.233","","90","","90","","90","","936.898","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Y2 (W O6)","","- O6 W Y2 -","- O6 W Y2 -","- O48 W8 Y16 -","8","2","","Beaury, O.; Faucher, M.; Teste de Sagey, G.","The structure of yttrium tungstate epsilon-Y2 W O6","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1166","1170","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106839","10.168","","4.577","","22.484","","90","","90","","90","","1046.38","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","K Pb I3 (H2 O)2","","- H4 I3 K O2 Pb -","- H4 I3 K O2 Pb -","- H16 I12 K4 O8 Pb4 -","4","0.5","","Bedlivy, D.; Mereiter, K.","The Structures of Potassium Lead Triiodide Dihydrate and Ammonium Lead Triiodide Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","782","785","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106840","10.262","","4.611","","22.613","","90","","90","","90","","1070","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","N H4 Pb I3 (H2 O)2","","- H8 I3 N O2 Pb -","- I3 N O2 Pb -","- I12 N4 O8 Pb4 -","4","0.5","","Bedlivy, D.; Mereiter, K.","The Structures of Potassium Lead Triiodide Dihydrate and Ammonium Lead Triiodide Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","782","785","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106841","11.66","","6.507","","6.859","","90","","90","","125","","426.29","","","","","","","","","","","","","4","B 1 1 2","B 2","5","","N H4 Sn F3","","- F3 H4 N Sn -","- F3 H4 N Sn -","- F12 H16 N4 Sn4 -","4","1","","Bergerhoff, G.; Goost, L.","Ammoniumfluorostannat(II)","Acta Crystallographica B (24,1968-38,1982)","1973","29","","632","633","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106842","15.49","","15.49","","20.52","","90","","90","","90","","4923.57","","","","","","","","","","","","","3","I 41/a c d :2","-I 4bd 2c","142","","La10 S14.5 O0.5","","- La10 O0.5 S14.5 -","- La10 O0.5 S14.5 -","- La80 O4 S116 -","8","0.25","","Besancon, P.; Carre, D.; Laruelle, P.","Mecanisme de la solution solide des oxysulfures de terres rares L10 S15-x Ox","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1064","1066","","","","","","","","","","","","","","","","","","","","","","has coordinates","160805","2020-10-21","18:00:00",""
"2106843","3.915","","7.56","","13.553","","90","","90","","90","","401.134","","","","","","","","","","","","","2","C m c 21","C 2c -2","36","","","","- Cr I2 -","- Cr I2 -","- Cr4 I8 -","4","0.5","","Besrest, F.; Jaulmes, S.","Structure cristalline de l'iodure de chrome: Cr I2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1560","1563","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106844","14.054","","11.519","","14.496","","90","","102.58","","90","","2290.39","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","N H4 Au Cl4 (H2 O).6667","","- Au Cl4 H5.3334 N O0.6667 -","- Au Cl4 H5.33333 N O0.666667 -","- Au12 Cl48 H64 N12 O8 -","12","1.5","","Bonamico, M.; Dessy, G.; Furlani, C.; Capece, F.M.","The crystal and molecular structure of ammonium tetrachloro aurate(III) 2/3 hydrate","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1737","1739","","","","","","","","","","","","","","","","","","","","","","has coordinates","188927","2020-10-21","18:00:00",""
"2106845","8.333","","8.333","","5.008","","90","","90","","90","","347.75","","","","","","","","","","","","","3","P 4/n :2","-P 4a","85","","Ca (V4 O9)","","- Ca O9 V4 -","- Ca O9 V4 -","- Ca2 O18 V8 -","2","0.25","","Bouloux, J.C.; Galy, J.","Structure cristalline de l'hypovanadate Ca V4 O9","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1335","1338","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106846","6.76","","5.711","","12.824","","90","","102.91","","90","","482.573","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","U O2 S O4","","- O6 S U -","- O6 S U -","- O24 S4 U4 -","4","1","","Brandenburg, N.P.; Loopstra, B.O.","beta-uranyl sulphate and uranyl selenate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3734","3736","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106847","6.909","","5.525","","13.318","","90","","103.79","","90","","493.724","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","U O2 Se O4","","- O6 Se U -","- O6 Se U -","- O24 Se4 U4 -","4","1","","Brandenburg, N.P.; Loopstra, B.O.","beta-uranyl sulphate and uranyl selenate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3734","3736","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106848","6.5528","","6.5528","","3.749","","90","","90","","120","","139.412","","","","","","","","","","","","","3","P -6 2 m","P -6 -2","189","","K2 (U F6)","","- F6 K2 U -","- F6 K2 U -","- F6 K2 U -","1","0.0833333","","Brunton, G.","Refinement of the crystal structure of beta1-K2 U F6","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2163","2164","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106849","9.9056","","9.9056","","13.282","","90","","90","","120","","1128.64","","","","","","","","","","","","","4","P 3 c 1","P 3 -2""c","158","","Na3 Li4 Th6 F31","","- F31 Li4 Na3 Th6 -","- F31 Li4 Na3 Th6 -","- F62 Li8 Na6 Th12 -","2","0.333333","","Brunton, G.; Sears, D.R.","The Neutron and X-ray Crystal Structure of (Na Li)7 Th6 F31 with More Than One Least-Squares Minimum","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2519","2525","","","","","","","","","","","","","","","","","","","","","","has coordinates","160915","2020-10-21","18:00:00",""
"2106850","8.313","","8.313","","25.262","","90","","90","","120","","1511.87","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","K Th6 F25","","- F25 K Th6 -","- F25 K Th6 -","- F75 K3 Th18 -","3","0.0833333","","Brunton, G.","The crystal structure of alpha K Th6 F25, a polymorph of Cs U6 F25","Acta Crystallographica B (24,1968-38,1982)","1972","28","","144","147","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106851","4.9733","","4.9733","","4.658","","90","","90","","120","","99.774","","","","","","","","","","","","","3","P -3 1 m","-P 3 2","162","","Li2 Zr F6","","- F6 Li2 Zr -","- F6 Li2 Zr -","- F6 Li2 Zr -","1","0.0833333","","Brunton, G.","Li2 Zr F6","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2294","2296","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106852","8.603","","7.778","","11.858","","90","","135.46","","90","","556.544","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Ga (P S4)","","- Ga P S4 -","- Ga P S4 -","- Ga4 P4 S16 -","4","1","","Buck, P.; Carpentier, C.D.","The crystal structure of gallium thiophosphate, Ga P S4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1864","1868","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106853","29.71","","21.83","","3.941","","90","","90","","122","","2167.62","","","","","","","","","","","","","3","B 1 1 2/m","-B 2","12","","","","- Er9 La10 S27 -","- Er9 La10 S27 -","- Er18 La20 S54 -","2","0.25","","Carre, D.; Laruelle, P.","Structure cristalline du sulfure d'erbium et de lanthanum, Er9 La10 S27","Acta Crystallographica B (24,1968-38,1982)","1973","29","","70","73","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106855","11.195","","10.713","","11.179","","90","","90","","90","","1340.72","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Ca H As O4 (H2 O)3","","- As Ca H7 O7 -","- As Ca H7 O7 -","- As8 Ca8 H56 O56 -","8","1","","Catti, M.; Ferraris, G.","Hydrogen bonding in the crystalline state. Crystal structure of Ca H As O4 (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","90","96","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106856","5.689","","8.586","","10.565","","90","","106.3","","90","","495.313","","","","","","","","","","","","","5","P 1 c 1","P -2yc","7","","Ca Na2 (P2 O7) (H2 O)4","","- Ca H8 Na2 O11 P2 -","- Ca H8 Na2 O11 P2 -","- Ca2 H16 Na4 O22 P4 -","2","1","","Cheng, P.T.; Pritzker, K.P.H.","Alpha-calcium disodium pyrophosphate tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","921","924","","","","","","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2106857","9.59","","4.39","","5.42","","90","","99.75","","90","","224.887","","","","","","","","","","","","","2","P 1 21/m 1","-P 2yb","11","","Ba (N3)2","","- Ba N6 -","- Ba N6 -","- Ba2 N12 -","2","0.5","","Choi, C.S.","Neutron diffraction study of Ba (N3)2","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2638","2644","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106860","13.992","","3.422","","9.283","","90","","91.76","","90","","444.266","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Nb2 Se -","- Nb2 Se -","- Nb16 Se8 -","8","1","","Conard, B.R.; Norrby, L.J.; Franzen, H.F.","The crystal structure of Nb2 Se","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1729","1735","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106861","7.757","","7.757","","17.804","","90","","90","","120","","927.76","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Cs3 Mo2 Br8","","- Br8 Cs3 Mo2 -","- Br8.1 Cs3 Mo2 -","- Br16.2 Cs6 Mo4 -","2","0.0833333","","Cotton, F.A.; Frenz, B.A.; Mester, Z.C.","The structure of tricesium octabromodimolybdate, an example of a space group ambiguity","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1515","1519","","","","","","","","","","","","","","","","","","","","","","has coordinates","161054","2020-10-21","18:00:00",""
"2106862","8.617","","11.274","","6.955","","90","","90","","90","","675.665","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Na Np2 F9","","- F9 Na Np2 -","- F9 Na Np2 -","- F36 Na4 Np8 -","4","0.5","","Cousson, A.; Abazli, H.; Tabuteau, A.; Pages, M.","Dineptunium Sodium Nonafluoride","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1801","1803","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106863","36.69","","36.57","","3.945","","90","","90","","90","","5293.22","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","Nb8 W9 O47","","- Nb8 O32 W9 -","- Nb8 O32 W9 -","- Nb48 O192 W54 -","6","0.75","","Craig, D.C.; Stephenson, N.C.","The crystal structure of Nb8 W9 O47","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2071","2083","","","","","","","","","","","","","","","","","","","","","","has coordinates","161063","2020-10-21","18:00:00",""
"2106864","24.843","","7.216","","7.216","","90","","90","","90","","1293.59","","","","","","","","","","","","","3","C c c a :2","-C 2a 2ac","68","","Rb3 (Cu2 Cl7)","","- Cl7 Cu2 Rb3 -","- Cl7 Cu2 Rb3 -","- Cl28 Cu8 Rb12 -","4","0.25","","Crama, W.J.","Structure of Trirubidium Heptachlorodicuprate(II)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","662","664","","","","","","","","","","","","","","","","","","","","","","has coordinates","161065","2020-10-21","18:00:00",""
"2106865","7.257","","7.257","","6.238","","90","","90","","120","","284.505","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Cs Cr Cl3","","- Cl3 Cr Cs -","- Cl2.9997 Cr Cs -","- Cl5.9994 Cr2 Cs2 -","2","0.0833333","","Crama, W.J.; Zandbergen, H.W.","The jahn-teller effect in the structures of cesium chromium(II) trichloride and cesium chromium(II) triiodide","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1027","1031","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106866","8.107","","8.107","","6.917","","90","","90","","120","","393.703","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Cs Cr I3","","- Cr Cs I3 -","- Cr Cs I2.9997 -","- Cr2 Cs2 I5.9994 -","2","0.0833333","","Crama, W.J.; Zandbergen, H.W.","The Jahn-Teller Effect in the Structures of Cesium Chromium(II) Trichloride and Cesium Chromium(II) Triiodide","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1027","1031","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106867","3.6518","","17.767","","9.048","","90","","118.91","","90","","513.89","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","((N D2) C O (N D) C O (N D2)) (D2 O)0.77","","- C2 D5 N3 O2.77 -","- C2 D5 N3 O2.77 -","- C8 D20 N12 O11.08 -","4","1","","Craven, B.M.","Perdeuterated biuret hydrate C2 D5 N3 O2 (D2 O)0.77","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1525","1528","","","","","","","","","","","","","","","","","","","","","","has coordinates","161068","2020-10-21","18:00:00",""
"2106868","14.31","","14.31","","14.05","","90","","90","","120","","2491.65","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Gd2.17 Zn10.67 -","- Gd2.16667 Zn10.6667 -","- Gd26 Zn128 -","12","0.5","","Cromer, D.T.; Larson, A.C.","On the structures of Y2 Zn9, Gd2 Zn9, and related compounds","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1016","1022","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106869","14.24","","14.24","","14","","90","","90","","120","","2458.55","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Y2.103 Zn9.78 -","- Y2.10333 Zn9.78 -","- Y25.24 Zn117.36 -","12","0.5","","Cromer, D.T.; Larson, A.C.","On the structures of Y2 Zn9, Gd2 Zn9 and related compounds","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1016","1022","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106870","13.344","","13.344","","5.744","","90","","90","","120","","885.762","","","","","","","","","","","","","2","R -3 :H","-R 3","148","","Pu3 Pd4","","- Pd4 Pu3 -","- Pd4 Pu3 -","- Pd24 Pu18 -","6","0.333333","","Cromer, D.T.; Larson, A.C.; Roof, R.B.jr.","The crystal structure of Pu Pd4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","564","567","","","","","","","","","","","","","","","","","","","","","","has coordinates","161074","2020-10-21","18:00:00",""
"2106871","11.632","","5.613","","6.193","","102.51","","93.14","","92.23","","393.616","","","","","","","","","","","","","4","P -1","-P 1","2","","Na4 Te4 O10 (H2 O)4","","- H8 Na4 O14 Te4 -","- H8 Na4 O14 Te4 -","- H8 Na4 O14 Te4 -","1","0.5","","Daniel, F.; Moret, J.; Maurin, M.; Philippot, E.","Etude Cristallographique du Tellurite de Sodium a Deux Molecules d'Eau, Na2 Te2 O5 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1278","1281","","","","","","","","","","","","","","","","","","","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2106872","6.55","","6.55","","8.98","","90","","90","","120","","333.649","","","","","","","","","","","","","5","P 3 1 c","P 3 -2c","159","","Na K (Te O3) (H2 O)3","","- H6 K Na O6 Te -","- H6 K Na O6 Te -","- H12 K2 Na2 O12 Te2 -","2","0.333333","","Daniel, F.; Moret, J.; Maurin, M.; Philippot, E.","Etude du tellurite mixte de sodium et de potassium a trois molecules d'eau: Na K Te O3 (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1982","38","","703","706","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106873","4.63","","5.568","","7.047","","90","","110.21","","90","","170.486","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","K Cl O3","","- Cl K O3 -","- Cl K O3 -","- Cl2 K2 O6 -","2","0.5","","Danielsen, J.; Larsen, F.K.; Hazell, A.","The Structure of Potassium Chlorate at 77 and 298 K","Acta Crystallographica B (24,1968-38,1982)","1981","37","","913","915","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106874","17.28","","9.98","","13.55","","90","","90","","90","","2336.76","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","Pb3 Mn7 O15","","- Mn7 O15 Pb3 -","- Mn7 O15 Pb3 -","- Mn56 O120 Pb24 -","8","1","","Darriet, B.; Devalette, M.; Latourrette, B.","Structure cristalline de Pb3 Mn7 O15","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3528","3532","","","","","","","","","","","","","","","","","","","","","","has coordinates","161089","2020-10-21","18:00:00",""
"2106875","5.4123","","5.4123","","8.0675","","90","","90","","120","","204.66","","","","","","","","","","","","","4","P -3 1 m","-P 3 2","162","","Ba Sr Fe4 O8","","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","1","0.0833333","","Abbas, Y.; Mostafa, F.; Fayek, M.","Antiferromagnetic Structure of Barium Strontium Tetraferrate(III), Ba Sr Fe4 O8","Acta Crystallographica B (39,1983-)","1983","39","","1","4","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106876","6.482","","15.298","","11.087","","90","","90.53","","90","","1099.36","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","((C O)2 (Co (C O)3)2)","","- C8 Co2 O8 -","- C8 Co2 O8 -","- C32 Co8 O32 -","4","1","","Leung, P.C.; Coppens, C.","Experimental charge density study of dicobalt octacarbonyl and comparison with theory","Acta Crystallographica B (39,1983-)","1983","39","","535","542","","","","","","","","","","","","","","","","","","","","","","has coordinates","161343","2020-10-21","18:00:00",""
"2106877","4.2151","","2.9567","","6.6897","","90","","90","","90","","83.372","","","","","","","","","","","","Synthetic","1","F m m m","-F 2 2","69","","","Oxygen","- O2 -","- O2 -","- O8 -","4","0.125","","Schiferl, D.; Cromer, D.T.; Schwalbe, L.A.; Mills, R.L.","Structure of 'Orange' 18O2 at 9.6 GPa and 297 K","Acta Crystallographica B (39,1983-)","1983","39","","153","157","","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2106878","8.433","","6.184","","10.911","","90","","90","","90","","569.005","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Tl2 (S2 O3)","","- O3 S2 Tl2 -","- O3 S2 Tl2 -","- O12 S8 Tl8 -","4","0.5","","Andersson, J.; Bosson, B.","Thallium(I) thiosulphate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2225","2227","","","","","","","","","","","","","","","","","","","","","","has coordinates","161433","2020-10-21","18:00:00",""
"2106879","9.72","","5.63","","9.53","","90","","90","","90","","521.516","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Mn (S O3) (H2 O)3","","- H6 Mn O6 S -","- Mn O6 S -","- Mn4 O24 S4 -","4","0.5","","Baggio, R.F.; Baggio, S.","Crystal structure and chemical bonding of manganese(II) sulphite trihydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1959","1962","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106880","10.58","","10.58","","10.58","","90","","90","","90","","1184.29","","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","","","- Ho2 O3 -","- Ho2 O3 -","- Ho32 O48 -","16","0.333333","","Bartos, A.; Lieb, K.P.; Wiarda, D.; Uhrmacher, M.","Refinement of atomic positions in bixbyite oxides using perturbed angular correlation spectroscopy","Acta Crystallographica B (39,1983-)","1993","49","","165","169","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106881","10.79","","10.79","","10.79","","90","","90","","90","","1256.22","","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","","","- Gd2 O3 -","- Gd2 O3 -","- Gd32 O48 -","16","0.333333","","Bartos, A.; Lieb, K.P.; Uhrmacher, M.; Wiarda, D.","Refinement of atomic positions in bixbyite oxides using perturbed angular correlation spectroscopy","Acta Crystallographica B (39,1983-)","1993","49","","165","169","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106882","6.422","","6.422","","3.742","","90","","90","","120","","133.652","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Nd (O H)3","","- H3 Nd O3 -","- Nd O3 -","- Nd2 O6 -","2","0.166667","","Beall, G.W.; Milligan, W.O.; Dillin, D.R.; Williams, R.; McCoy, J.","Refinement of neodymium trihydroxide","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2227","2229","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106883","15.545","","15.545","","4.019","","90","","90","","120","","841.066","","","","","","","","","","","","","3","P 63","P 6c","173","","Bi0.333 Br (Bi6 S9)","","- Bi6.333 Br S9 -","- Bi6.333 Br S9 -","- Bi12.666 Br2 S18 -","2","0.333333","","Mariolacos, K.","The crystal structure of Bi (Bi2 S3)9 Br3","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1947","1949","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106884","6.927","","6.927","","13.574","","90","","90","","120","","564.065","","","","","","","","","","","","","5","P -3 1 c","-P 3 2c","163","","(N H4)2 (Cr (H2 O)6) F5","","- Cr F5 H20 N2 O6 -","- Cr F5 H20 N2 O6 -","- Cr2 F10 H40 N4 O12 -","2","0.166667","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106885","13.502","","4.371","","9.34","","90","","90","","90","","551.221","","","","","","","","","","","","","3","C c m m","-C 2c 2c","63","","Sn2 I F3","","- F3 I Sn2 -","- F3 I Sn2 -","- F12 I4 Sn8 -","4","0.25","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","209180","2020-10-21","18:00:00",""
"2106886","17.28","","9.98","","13.55","","90","","90","","90","","2336.76","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","Pb3 Mn7 O15","","- Mn7 O15 Pb3 -","- Mn7 O15 Pb3 -","- Mn56 O120 Pb24 -","8","0.5","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","162187","2020-10-21","18:00:00",""
"2106887","8.103","","16.221","","4.093","","90","","90","","90","","537.979","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ce S2 -","- Ce S2 -","- Ce8 S16 -","8","1","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106888","13.335","","13.335","","7.989","","90","","90","","90","","1420.62","","","","","","","","","","","","","5","P 4/m b m","-P 4 2ab","127","","K4 (Pt2 (H2 P2 O5)4) (H2 O)2","","- H12 K4 O22 P8 Pt2 -","- K4 O22 P8 Pt2 -","- K8 O44 P16 Pt4 -","2","0.125","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","162197","2020-10-21","18:00:00",""
"2106889","11.93","","3.82","","59.72","","90","","98.3","","90","","2693.09","","","","","","","","","","","","","2","P 1 2/c 1","-P 2yc","13","","W25 O73","","- O73 W25 -","- O73 W25 -","- O146 W50 -","2","0.5","","Sundberg, M.R.","The crystal and defect structures of W25 O73, a member of the homologous series Wn O3N/-2","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2144","2149","","","","","","","","","","","","","","","","","","","","","","has coordinates","162570","2020-10-21","18:00:00",""
"2106890","10.8296","","10.8196","","10.6113","","90","","90","","90","","1243.35","","","","","","","","","","","","","5","F m m m","-F 2 2","69","","Rb2 Pb (Cu (N O2)6)","","- Cu N6 O12 Pb Rb2 -","- Cu N6 O12 Pb Rb2 -","- Cu4 N24 O48 Pb4 Rb8 -","4","0.125","","Takagi, S.; Joesten, M.D.; Lenhert, P.G.","The structure of two crystals of rubidium lead hexanitrocuprate(II)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1278","1281","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106891","5.631","","5.631","","34.378","","90","","90","","120","","944.022","","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","166","","(N H4)1.56 (H3 O)0.19 Mg0.75 Al10.25 O17 (H2 O)0.25","","- Al10.25 H7.31 Mg0.75 N1.56 O17.44 -","- Al10.254 H7.304 Mg0.746 N1.56 O17.438 -","- Al30.762 H21.912 Mg2.238 N4.68 O52.314 -","3","0.0833333","","Thomas, J.O.; Farrington, G.C.","Protonic solid electrolytes: A single crystal neutron diffraction study of ammonium-hydronium beta''-alumina","Acta Crystallographica B (39,1983-)","1983","39","","227","235","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106892","7.261","","9.6152","","8.3086","","90","","95.542","","90","","577.361","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Rb Zn (S O4) Cl","","- Cl O4 Rb S Zn -","- Cl O4 Rb S Zn -","- Cl4 O16 Rb4 S4 Zn4 -","4","1","","Bosson, B.","The crystal structures of Rb Zn S O4 Cl and Tl Zn S O4 Cl","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2044","2047","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106893","7.278","","9.551","","8.092","","90","","93.97","","90","","561.143","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tl Zn (S O4) Cl","","- Cl O4 S Tl Zn -","- Cl O4 S Tl Zn -","- Cl4 O16 S4 Tl4 Zn4 -","4","1","","Bosson, B.","The crystal structures of Rb Zn S O4 Cl and Tl Zn S O4 Cl","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2044","2047","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106894","4.1198","","4.1198","","4.1198","","90","","90","","90","","69.924","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","Fe K F3","","- F3 Fe K -","- F3 Fe K -","- F3 Fe K -","1","0.0208333","","Miyata, N.; Marumo, F.; Tanaka, K.","Electron density distribution in crystals of iron(II) potassium trifluoride","Acta Crystallographica B (39,1983-)","1983","39","","561","564","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106895","20.569","","9.306","","18.235","","90","","117.48","","90","","3096.63","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Cs7 (Fe4 Te4) Te4","","- Cs7 Fe4 Te8 -","- Cs7 Fe4 Te8 -","- Cs28 Fe16 Te32 -","4","0.5","","Bronger, W.; Schmitz, D.; Kimpel, M.","(Fe4 Te8)-Cluster in Cs7 Fe4 Te8; ein Neuartiges Bauprinzip bei Ternaeren Metallchalkogeniden","Acta Crystallographica B (39,1983-)","1983","39","","235","238","","","","","","","","","","","","","","","","","","","","","","has coordinates","162981","2020-10-21","18:00:00",""
"2106896","7.8113","","8.1014","","9.947","","90","","90","","90","","629.471","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Cu8 Hf3 -","- Cu8 Hf3 -","- Cu32 Hf12 -","4","0.5","","Bsenko, L.","The crystal structure of Hf3 Cu8 and Zr3 Cu8","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2220","2224","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106897","6.492","","14.521","","10.17","","90","","90","","90","","958.729","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Ca Se2 O5","","- Ca O5 Se2 -","- Ca O5 Se2 -","- Ca8 O40 Se16 -","8","1","","Delage, C.; Goursolle, M.; Carpy, A.","Structure du Diseleniate(IV) de Calcium","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1278","1280","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106898","5.65","","6.821","","8.943","","99.4","","92.31","","106.1","","325.352","","","","","","","","","","","","","4","P -1","-P 1","2","","Ba2 (Al4 (O H)16)","","- Al4 Ba2 H16 O16 -","- Al4 Ba2 O16 -","- Al4 Ba2 O16 -","1","0.5","","Dent Glasser, L.S.; Giovanoli, R.","Barium aluminate hydrates. IV. The crystal structure of alpha Ba2 (Al4 (O H)16)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","519","524","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106899","20.7","","8.977","","6.416","","90","","90","","90","","1192.25","","","","","","","","","","","","","4","F d d 2","F 2 -2d","43","","Ba (Al O (O H)2)2","","- Al2 Ba H4 O6 -","- Al2 Ba O6 -","- Al16 Ba8 O48 -","8","0.5","","Dent Glasser, L.S.; Giovanoli, R.","Barium aluminate hydrates. V. The crystal structure of gamma-Ba (Al O (O H)2)2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","760","763","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106900","8.96","","13.54","","9.99","","90","","119.6","","90","","1053.8","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Na2 (H2 Si O4) (H2 O)7","","- H16 Na2 O11 Si -","- H16 Na2 O11 Si -","- H64 Na8 O44 Si4 -","4","1","","Dent Glasser, L.S.; Jamieson, P.B.","Sodium silicate hydrates. V. The crystal structure of Na2 O Si O2 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","705","710","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106901","19.43","","7.64","","12.24","","90","","99.33","","90","","1792.93","","","","","","","","","","","","","3","A 1 2 1","A 2y","5","","Pb2 (Si O3) O","","- O4 Pb2 Si -","- O4 Pb2 Si -","- O64 Pb32 Si16 -","16","4","","Dent Glasser, L.S.; Howie, R.A.; Smart, R.M.","The Structure of Lead 'Orthosilicate', (Pb O)2 Si O2","Acta Crystallographica B (24,1968-38,1982)","1981","37","","303","306","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106902","7.5577","","8.2531","","5.5504","","109.87","","93.68","","109.15","","301.502","","","","","","","","","","","","","4","P -1","-P 1","2","","Ca (H2 P O4)2","","- Ca H4 O8 P2 -","- Ca H4 O8 P2 -","- Ca2 H8 O16 P4 -","2","1","","Dickens, B.; Prince, E.; Schroeder, L.W.; Brown, W.E.","Ca (H2 P O4)2, a crystal structure containing unusual hydrogen bonding","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2057","2070","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106903","5.28","","9.14","","8.786","","90","","90","","90","","424.005","","","","","","","","","","","","","5","P 21 c n","P -2n 2a","33","","(N H4) Li (S O4)","","- H4 Li N O4 S -","- H4 Li N O4 S -","- H16 Li4 N4 O16 S4 -","4","1","","Dollase, W. A.","N H4 Li S O4: A variant of the general tridymite structure","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2298","2302","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106904","9.21","","9.666","","8.57","","90","","90.56","","90","","762.898","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","Sr (Ga2 Ge2 O8)","","- Ga2 Ge2 O8 Sr -","- Ga2 Ge2 O8 Sr -","- Ga8 Ge8 O32 Sr4 -","4","1","","Calleri, M.; Gazzoni, G.","The structures of (Sr, Ba) ( (Al, Ga)2 (Si, Ge)2 O8). III. The crystal structures of the paracelsian-like modifications of synthetic Sr Ga2 Ge2 O8 and Ba Ga2 Ge2 O8","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1196","1205","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106905","9.349","","9.903","","8.77","","90","","90.36","","90","","811.938","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","Ba (Ga2 Ge2 O8)","","- Ba Ga2 Ge2 O8 -","- Ba Ga2 Ge2 O8 -","- Ba4 Ga8 Ge8 O32 -","4","1","","Calleri, M.; Gazzoni, G.","The structures of (Sr, Ba) ( (Al, Ga)2 (Si, Ge)2 O8). III. The crystal structures of the paracelsian-like modifications of synthetic Sr Ga2 Ge2 O8 and Ba Ga2 Ge2 O8","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1196","1205","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106906","7.115","","11.301","","7.183","","90","","99.92","","90","","568.926","","","","","","","","","","","","","4","P 1 n 1","P -2yac","7","","N H4 (B5 O6 (O H)4) (H2 O)2","","- B5 H12 N O12 -","- B5 H12 N O12 -","- B10 H24 N2 O24 -","2","1","","Domenech, M. V.; Solans, X.; Solans, J.","The alpha Phase of Ammonium Pentaborate Tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","643","645","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106907","11.979","","15.955","","19.923","","90","","92.27","","90","","3804.79","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(C H6 N3)6 (Mo7 O24) (H2 O)","","- C6 H38 Mo7 N18 O25 -","- C6 Mo7 N18 O25 -","- C24 Mo28 N72 O100 -","4","0.5","","Don, A.; Weakley, T.J.R.","Guanidinium heptamolybdate monohydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","451","453","","","","","","","","","","","","","","","","","","","","","","has coordinates","163301","2020-10-21","18:00:00",""
"2106908","8.799","","5.319","","7.115","","90","","90","","90","","332.995","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Sn S O4","","- O4 S Sn -","- O4 S Sn -","- O16 S4 Sn4 -","4","0.5","","Donaldson, J.D.; Puxley, D.C.","The crystal structure of tin(II) sulfate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","864","867","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106909","18.835","","9.629","","9.774","","90","","90","","90","","1772.63","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","Sb4 O3 (S O4)4 (H3 O)2 (H2 O)","","- H8 O22 S4 Sb4 -","- O22 S4 Sb4 -","- O88 S16 Sb16 -","4","1","","Douglade, J.; Mercier, R.","Structure du Tetrasulfate d'Hydroxodioxotetraantimoine(III) et de Dioxonium Monohydrate Sb4 O2 (O H) (S O4)4 (H5 O2) (H2 O) (ou Sb2 O3 (S O3)2 (H2 O)2 )","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2919","2925","","","","","","","","","","","","","","","","","","","","","","has coordinates","163346","2020-10-21","18:00:00",""
"2106910","6.851","","14.529","","3.958","","90","","90","","90","","393.972","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Ce4 O4 S3 -","- Ce4 O4 S3 -","- Ce8 O8 S6 -","2","0.25","","Dugue, J.; Guittard, M.; Carre, D.","Etude structurale des oxysulfures de cerium(III) et cerium (IV). I. Structure cristalline de l'oxysulfure de cerium Ce4 O4 S3","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3564","3568","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106911","6.114","","10.354","","16.97","","90","","90.1","","90","","1074.27","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","K3 H P2 O7 (H2 O)3","","- H7 K3 O10 P2 -","- H7 K3 O10 P2 -","- H28 K12 O40 P8 -","4","1","","Dumas, Y.; Galigne, J.L.; Falgueirettes, J.","Structure cristalline de l'hydrogeno-pyrophosphate tripotassique trihydrate, K3 H P2 O7 (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1623","1630","","","","","","","","","","","","","","","","","","","","","","has coordinates","163370","2020-10-21","18:00:00",""
"2106912","7.664","","36.64","","5.436","","90","","90","","90","","1526.48","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","Nd4 Ca2 Ti6 O20","","- Ca2 Nd4 O20 Ti6 -","- Ca2 Nd3.997 O20 Ti6 -","- Ca8 Nd15.988 O80 Ti24 -","4","1","","Nanot, M.; Queyroux, F.; Gilles, J.C.; Chevalier, R.","Structure cristalline du compose Nd4 Ca2 Ti6 O20, terne N ' 6 de la serie (Nd, Ca)n Tin O3n+2","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1115","1120","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106913","5.642","","5.642","","12.367","","90","","90","","120","","340.927","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Al0.84 B39.82 C4","","- C4 Al0.84 B39.82 -","- C4.02 Al0.9 B39.81 -","- C4.02 Al0.9 B39.81 -","1","0.0277778","","Neidhard, H.; Mattes, R.; Becher, H.J.","Zur Darstellung und Struktur eines aluminiumhaltigen Borcarbids","Acta Crystallographica B (24,1968-38,1982)","1970","26","","315","317","","","","","","","","","","","","","","","","","","","","","","has coordinates","163467","2020-10-21","18:00:00",""
"2106914","5.78","","5.78","","7.104","","90","","90","","120","","205.537","","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","Ba3 Ta2 Zn O9","","- Ba3 O9 Ta2 Zn -","- Ba3 O9 Ta1.98 Zn0.97 -","- Ba3 O9 Ta1.98 Zn0.97 -","1","0.0833333","","Jacobson, A.J.; Collins, B.M.; Fender, B.E.F.","A powder neutron and x-ray diffraction determination of the structure of Ba3 Ta2 Zn O9: an investigation of Perovskite phases in the system Ba-Ta-Zn-O and the preparation of Ba2 Ta Cd O5.5 and Ba2 Ce In O5.5.","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1083","1087","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106915","4.24","","4.24","","54.67999","","90","","90","","120","","851.316","","","","","","","","","","","","","2","P 63 m c","P 6c -2c","186","","","","- Cd I2 -","- Cd I2 -","- Cd8 I16 -","8","0.666667","","Jain, P.C.; Trigunayat, G.C.","Refinements in the method for structure determination of polytypes: crystal structure analysis of 11 new cadmium iodide polytypes","Acta Crystallographica B (24,1968-38,1982)","1978","34","","2677","2684","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106916","4.24","","4.24","","68.34999","","90","","90","","120","","1064.15","","","","","","","","","","","","","2","P 3 m 1","P 3 -2""","156","","","","- Cd I2 -","- Cd I2 -","- Cd10 I20 -","10","1.66667","","Jain, P.C.; Trigunayat, G.C.","Refinements in the method for structure determination of polytypes: crystal structure analysis of 11 new cadmium iodide polytypes","Acta Crystallographica B (24,1968-38,1982)","1978","34","","2677","2684","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106917","4.24","","4.24","","82.01999","","90","","90","","120","","1276.97","","","","","","","","","","","","","2","P 3 m 1","P 3 -2""","156","","","","- Cd I2 -","- Cd I2 -","- Cd12 I24 -","12","2","","Jain, P.C.; Trigunayat, G.C.","Refinements in the method for structure determination of polytypes: Crystal structure analysis of 11 new cadmium iodide polytypes","Acta Crystallographica B (24,1968-38,1982)","1978","34","","2677","2684","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106918","25.58","","22.832","","12.036","","90","","90","","90","","7029.54","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Os3 Cl2 (C O)10","","- C10 Cl2 O10 Os3 -","- C10 Cl2 O10 Os3 -","- C160 Cl32 O160 Os48 -","16","2","","Einstein, F.W.B.; Tyers, K.G.; Jones, T.J.","Structure of 1,1,1,1,2,2,2,3,3,3-Decacarbonyl-2,3;2,3-di-mue-chloro-tr angulo-triosmium","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1272","1274","","","","","","","","","","","","","","","","","","","","","","has coordinates","163543","2020-10-21","18:00:00",""
"2106919","4.24","","4.24","","102.53","","90","","90","","120","","1596.3","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cd I2 -","- Cd I2 -","- Cd15 I30 -","15","0.416667","","Jain, P.C.; Trigunayat, G.C.","Refinements in the method for structure determination of polytypes: Crystal structure analysis of 11 new cadmium iodide polytypes","Acta Crystallographica B (24,1968-38,1982)","1978","34","","2677","2684","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106920","6.015","","6.072","","5.992","","90","","90","","90","","218.846","","","","","","","","","","","","","3","P c a 21","P 2c -2ac","29","","Pt Ge Se","","- Ge Pt Se -","- Ge Pt Se -","- Ge4 Pt4 Se4 -","4","1","","Entner, P.; Parthe, E.","Pt Ge Se with cobaltite structure, a ternary variant of the pyrite structure","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1557","1560","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106921","5.652","","5.652","","27.77","","90","","90","","120","","768.265","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Ba2 Cr7 O14 -","- Ba2 Cr7 O14 -","- Ba6 Cr21 O42 -","3","0.0833333","","Evans, D.M.; Katz, L.","The structure of the twelve layer barium chromium oxide, Ba2 Cr7-x O14 (x=0.5)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1219","1223","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106922","12.55","","14.06","","9.528","","90","","90","","90","","1681.24","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","Na3 (As O2 S2) (H2 O)11","","- As H22 Na3 O13 S2 -","- As H22 Na3 O13 S2 -","- As4 H88 Na12 O52 S8 -","4","0.5","","Jaulmes, S.; Palazzi, M.","Structure cristalline de Na3 As O2 S2 (H2 O)11","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2119","2122","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106923","6.997","","10.83","","6.287","","90","","90","","90","","476.413","","","","","","","","","","","","","3","I m a 2","I 2 -2a","46","","Ti Fe Si","","- Fe Si Ti -","- Fe Si Ti -","- Fe12 Si12 Ti12 -","12","1.5","","Jeitschko, W.","The crystal structure of Ti Fe Si and related compounds","Acta Crystallographica B (24,1968-38,1982)","1970","26","","815","822","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106924","9.19","","10.891","","14.522","","90","","90","","90","","1453.48","","","","","","","","","","","","","3","P b c n","-P 2n 2ab","60","","K2 S5 O16","","- K2 O16 S5 -","- K2 O16 S5 -","- K8 O64 S20 -","4","0.5","","de Vries, R.; Mijlhoff, F.C.","The Crystal Structure of Potassium Pentasulphate K2 S5 O16","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1696","1699","","","","","","","","","","","","","","","","","","","","","","has coordinates","163784","2020-10-21","18:00:00",""
"2106925","6.139","","13.493","","12.235","","90","","108.49","","90","","961.152","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Ba Sn2 S3","","- Ba S3 Sn2 -","- Ba S3 Sn2 -","- Ba6 S18 Sn12 -","6","1.5","","del Bucchia, S.; Jumas, J.C.; Maurin, M.","Etude du systeme Sn S - Ba S: Structure de Ba Sn2 S3","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2935","2940","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106926","7.024","","7.024","","4.147","","90","","90","","90","","204.599","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","K2 (Pt Cl4)","","- Cl4 K2 Pt -","- Cl4 K2 Pt -","- Cl4 K2 Pt -","1","0.0625","","Ohba, S.; Sato, S.; Saito, Y.","Electron-Density Distribution in Crystals of Potassium Tetrachloro- platinate(II) and Influence of X-ray Diffuse Scattering","Acta Crystallographica B (39,1983-)","1983","39","","49","53","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106927","4.976","","5.755","","11.07","","90","","90","","90","","317.01","","","","","","","","","","","","","3","P b c n","-P 2n 2ab","60","","Na (Ti F4)","","- F4 Na Ti -","- F4 Na Ti -","- F16 Na4 Ti4 -","4","0.5","","Omaly, J.; Avignant, D.; Batail, P.; Grandjean, D.; Cousseins, J.C.","Structure cristalline de alpha-Na Ti F4","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2106","2110","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106928","6.646","","6.646","","5.226","","90","","90","","120","","199.904","","","","","","","","","","","","","1","P 3 1 c","P 3 -2c","159","","(Sr1.145 Ti S3).873","","- Sr -","- Sr -","- Sr6 -","6","1","","Onoda, M.; Saeki, M.; Yamamoto, A.; Kato, K.","Structure refinement of the incommensurate composite crystal Sr1.145 Ta S3 through the Rietveld analysis process","Acta Crystallographica B (39,1983-)","1993","49","","929","936","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106929","15.778","","13.769","","17.33","","90","","90","","90","","3764.9","","","","","","","","","","","","","6","C m c m","-C 2c 2","63","","K Ca (H3 O)3 (U O2)7 (P O4)4 O4 (H2 O)8","","- Ca H25 K O45 P4 U7 -","- Ca K O45 P4 U7 -","- Ca4 K4 O180 P16 U28 -","4","0.25","","Demartin, F.; Diella, V.; Donzelli, S.; Gramaccioli, C.M.; Pilati, T.","The importance of accurate crystal structure determination of uranium minerals. I. Phosphuranylite K Ca (H3 O)3 (U O2)7 (P O4)4 O4.8 H2O","Acta Crystallographica B (39,1983-)","1991","47","","439","446","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106930","3.806","","3.806","","9.044","","90","","90","","120","","113.456","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","(In1.72 As0.26) S3","","- As0.26 In1.72 S3 -","- As0.26 In1.72 S3 -","- As0.26 In1.72 S3 -","1","0.0833333","","Diehl, R.; Carpentier, C.D.; Nitsche, R.","The crystal structure of gamma-In2 S3 stabilized by As or Sb","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1257","1260","","","","","","","","","","","","","","","","","","","","","","has coordinates","164115","2020-10-21","18:00:00",""
"2106931","3.831","","3.831","","9.049","","90","","90","","120","","115.015","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","In1.88 Sb0.112 S3","","- In1.88 S3 Sb0.112 -","- In1.88 S3 Sb0.112 -","- In1.88 S3 Sb0.112 -","1","0.0833333","","Diehl, R.; Carpentier, C.D.; Nitsche, R.","The crystal structure of gamma-In2 S3 stabilized by As Or Sb","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1257","1260","","","","","","","","","","","","","","","","","","","","","","has coordinates","164119","2020-10-21","18:00:00",""
"2106932","6.866","","6.866","","17.088","","90","","90","","120","","697.637","","","","","","","","","","","","","2","P 31 2 1","P 31 2""","152","","","","- Fe7 S8 -","- Fe7.017 S8 -","- Fe21.051 S24 -","3","0.5","","Keller-Besrest, F.; Collin, G.","Structure and planar faults in the defective Ni As-type compound 3c Fe7 S8","Acta Crystallographica B (39,1983-)","1982","39","","296","303","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106933","10.422","","5.676","","13.618","","90","","108.5","","90","","763.947","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Na2 (Sn (C2 O4)2)","","- C4 Na2 O8 Sn -","- C4 Na2 O8 Sn -","- C16 Na8 O32 Sn4 -","4","0.5","","Donaldson, J.D.; Donoghue, M.T.; Smith, C.","The crystal structure of disodium bisoxalatostannate(II), Na2 Sn (C2 O4)2","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2098","2101","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106934","3.421","","5.97","","24.341","","90","","90","","90","","497.125","","","","","","","","","","","","","2","F m 2 m","F -2 -2","42","","(Bi Se)1.09 Ta Se2","","- Se2 Ta -","- Se2 Ta -","- Se8 Ta4 -","4","0.25","","Petricek, V.; Cisarova, I.; de Boer, J.L.; Zhou, W.; Meetsma, A.; Wiegers, A.; van Smaalen, S.","The modulated structure of the commensurate misfit-layer (Bi Se)1.09 Ta Se2","Acta Crystallographica B (39,1983-)","1993","49","","258","266","","","","","","","","","","","","","","","","","","","","","","has coordinates","208256","2020-10-21","18:00:00",""
"2106935","3.135","","2.984","","12.174","","90","","90","","90","","113.886","","","","","","","","","","","","","2","P m 2 m","P -2 -2","25","","((Bi Se)1.09 Ta Se2).917","","- Bi Se -","- Bi Se -","- Bi Se -","1","0.25","","Petricek, V.; Cisarova, I.; de Boer, J.L.; van Smaalen, S.; Meetsma, A.; Zhou, W.; Wiegers, A.","The modulated structure of the commensurate misfit-layer (Bi Se)1.09 Ta Se2","Acta Crystallographica B (39,1983-)","1993","49","","258","266","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106936","12.9","","12.9","","12.9","","90","","90","","90","","2146.69","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Fe0.902 O -","- Fe0.897708 O -","- Fe86.18 O96 -","96","2","","Yamamoto, A.","Modulated structure of wuestite ( Fe1-x O ) (three dimensional modulation)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1451","1456","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106937","9.907","","13.1","","7.201","","90","","90.51","","90","","934.521","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Na Nd (P O3)4","","- Na Nd O12 P4 -","- Na Nd O12 P4 -","- Na4 Nd4 O48 P16 -","4","1","","Koizumi, H.","Sodium neodymium metaphosphate Na Nd P4 O12","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2254","2256","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106938","8.01","","8.01","","4.83","","90","","90","","120","","268.375","","","","","","","","","","","","","2","P -3 m 1","-P 3 2""","164","","S F6","","- F6 S -","- F6 S -","- F18 S3 -","3","0.25","","Raynerd, G.; Venables, J.A.; Tatlock, G.J.","An electron diffraction study of the structure of sulphur hexafluoride below 94 K","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1896","1900","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106939","12.737","","6.182","","9.962","","90","","119.15","","90","","685.062","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Cu2 (P O4) F","","- Cu2 F O4 P -","- Cu2 F O4 P -","- Cu16 F8 O32 P8 -","8","1","","Rea, J.R.; Kostiner, E.","The crystal structure of copper fluorophosphate, Cu2 (P O4) F","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1944","1947","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106940","18.132","","18.132","","14.149","","90","","90","","120","","4028.54","","","","","","","","","","","","","6","R -3 c :H","-R 3 2""c","167","","C6 H24 N12 O18 Cl3 Ti","","- C6 H24 Cl3 N12 O18 Ti -","- C6 Cl3 N12 O18 Ti -","- C36 Cl18 N72 O108 Ti6 -","6","0.166667","","Figgis, B.N.; Wadley, L.G.B.; Graham, J.","Crystal Structure of Hexaurea Salts of Trivalent Metals. I. Ti(Urea)6(Cl O4)3 at Room Temperature","Acta Crystallographica B (24,1968-38,1982)","1972","28","","187","192","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106941","7.047","","7.286","","6.725","","90","","104.85","","90","","333.759","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","La (V O4)","","- La O4 V -","- La O4 V -","- La4 O16 V4 -","4","1","","Rice, C.E.; Robinson, W.R.","Lanthanum orthovanadate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2232","2233","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106942","5.88","","3.409","","11.76","","90","","95.29","","90","","234.724","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","(Pb S)1.18 Ti S2","","- S2 Ti -","- S2 Ti -","- S4 Ti2 -","2","0.25","","van Smaalen, S.; Meetsma, A.; Wiegers, G.A.; de Boer, J.L.","Determination of the modulated structure of the inorganic misfit layer compound (Pb S)1.18 Ti S2","Acta Crystallographica B (39,1983-)","1991","47","","314","325","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106943","17.767","","17.958","","7.431","","90","","115.93","","90","","2132.25","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","K8.48 (Al9 Si27) O72 (H2 O)18","","- Al9 H36 K8.48 O90 Si27 -","- Al9 K8.48 O90 Si27 -","- Al9 K8.48 O90 Si27 -","1","0.125","","Galli, E.; Gottardi, G.; Preisinger, A.; Mayer, H.; Passaglia, E.","The structure of potassium-exchanged heulandite at 293, 373 and 593 K","Acta Crystallographica B (39,1983-)","1983","39","","189","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106944","5.881","","5.8","","11.759","","90","","95.27","","90","","399.402","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","((Pb S)1.18 Ti S2).8475","","- Pb S -","- Pb S -","- Pb4 S4 -","4","0.5","","van Smaalen, S.; Meetsma, A.; de Boer, J.L.; Wiegers, G.A.","Determination of the modulated structure of the inorganic misfit layer compound (Pb S)1.18 Ti S2","Acta Crystallographica B (39,1983-)","1991","47","","314","325","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106945","17.727","","17.733","","7.434","","90","","116.47","","90","","2091.92","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","K6.92 (Al9 Si27 O72) (H2 O)9.7","","- Al9 H19.4 K6.92 O81.7 Si27 -","- Al9 K6.92 O81.7 Si27 -","- Al9 K6.92 O81.7 Si27 -","1","0.125","","Galli, E.; Gottardi, G.; Passaglia, E.; Mayer, H.; Preisinger, A.","The structure of potassium-exchanged heulandite at 293, 373 and 593 K","Acta Crystallographica B (39,1983-)","1983","39","","189","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106946","17.536","","17.277","","7.409","","90","","116.62","","90","","2006.76","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","K6.22 (Al9 Si27) O72","","- Al9 K6.22 O72 Si27 -","- Al9 K6.22 O72 Si27 -","- Al9 K6.22 O72 Si27 -","1","0.125","","Galli, E.; Preisinger, A.; Gottardi, G.; Mayer, H.; Passaglia, E.","The structure of potassium-exchanged heulandite at 293, 373 and 593 K","Acta Crystallographica B (39,1983-)","1983","39","","189","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","165258","2020-10-21","18:00:00",""
"2106947","17.48","","17.34","","7.407","","90","","116.33","","90","","2012.17","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","K7.06 (Al9 Si27) O72","","- Al9 K7.06 O72 Si27 -","- Al9 K7.06 O72 Si27 -","- Al9 K7.06 O72 Si27 -","1","0.125","","Galli, E.; Preisinger, A.; Gottardi, G.; Mayer, H.; Passaglia, E.","The Structure of Potassium-Exchanged Heulandite at 293, 373 and 593 K","Acta Crystallographica B (39,1983-)","1983","39","","189","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","165261","2020-10-21","18:00:00",""
"2106948","5.691","","10.03","","7.592","","90","","103.53","","90","","421.33","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Cu (Zr F6) (H2 O)4","","- Cu F6 H8 O4 Zr -","- Cu F6 O4 Zr -","- Cu2 F12 O8 Zr2 -","2","0.5","","Fischer, J.; Weiss, R.","Stereochimies du zirconium et du cuivre dans les fluorozirconates de cuivre hydrates. I. Structure cristalline de Cu Zr F6 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1955","1957","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106949","6.631","","9.981","","12.921","","90","","114.2","","90","","780.012","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","K2 Cu (Zr F6)2 (H2 O)6","","- Cu F12 H12 K2 O6 Zr2 -","- Cu F12 H12 K2 O6 Zr2 -","- Cu2 F24 H24 K4 O12 Zr4 -","2","0.5","","Fischer, J.; Weiss, R.","Stereochimies du zirconium et du cuivre dans les fluorozirconates de cuivre hydrates. II. Etude de l'ion complexe binucleaire ((Zr F6)2)(4-) dans K2 Cu (Zr F6)2 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1958","1962","","","","","","","","","","","","","","","","","","","","","","has coordinates","199471","2020-10-21","18:00:00",""
"2106950","15.924","","9.625","","12.153","","90","","121.69","","90","","1584.95","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Cu2 (Zr F8) (H2 O)12","","- Cu2 F8 H24 O12 Zr -","- Cu2 F8 H24 O12 Zr -","- Cu8 F32 H96 O48 Zr4 -","4","0.5","","Fischer, J.; Elchinger, R.; Weiss, R.","Stereochimies du zirconium et du cuivre dans les fluorozirconates de cuivre hydrates. IV. Etude de l'ion complexe (Zr F8)4- dans Cu Zr F8 (H2 O)1/2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1967","1971","","","","","","","","","","","","","","","","","","","","","","has coordinates","199607","2020-10-21","18:00:00",""
"2106951","7.0969","","7.0969","","9.1903","","90","","90","","90","","462.879","","","","","","","","","","","","","5","P 4/n :2","-P 4a","85","","Li U O2 (As O4) (D2 O)4","","- As D8 Li O10 U -","- As D8 Li O10 U -","- As2 D16 Li2 O20 U2 -","2","0.25","","Fitch, A.N.; Fender, B.E.F.; Wright, A.F.","The Structure of Deuterated Lithium Uranyl Arsenate Tetrahydrate Li U O2 As O4 (D2 O)4 by Powder Neutron Diffraction","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1108","1112","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106952","7.506","","15.744","","14.108","","90","","121.75","","90","","1417.71","","","","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(Ir (S C N) (N H3)5) (Cl O4)2","","- C H15 Cl2 Ir N6 O8 S -","- C H15 Cl2 Ir N6 O8 S -","- C4 H60 Cl8 Ir4 N24 O32 S4 -","4","1","","Flack, H. D.; Parthe, E.","The crystal and molecular structure of thiocyanato and isothyocyanato Ir and Rh complexes. I. Thiocyanatopenta-ammineiridium(III) diperchlorate, Ir S C N (N H3)5 (Cl O4)2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1099","1102","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106953","17.344","","17.344","","17.344","","90","","90","","90","","5217.32","","","","","","","","","","","","","2","F -4 3 c","F -4a 2 3","219","","(Si5 Cl12) (Si Cl4)","","- Cl16 Si6 -","- Cl16 Si6 -","- Cl128 Si48 -","8","0.0833333","","Fleming, D.K.","The crystal and molecular structure of dodecachloropentasilane silicon tetrachloride","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1233","1236","","","","","","","","","","","","","","","","","","","","","","has coordinates","165377","2020-10-21","18:00:00",""
"2106954","7.379","","5.574","","15.19","","90","","90","","90","","624.773","","","","","","","","","","","","","2","P b c m","-P 2c 2b","57","","Ta2 S","","- S Ta2 -","- S Ta2 -","- S12 Ta24 -","12","1.5","","Franzen, H.F.; Smeggil, J.G.","The Crystal Structure of Ta2 S","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1736","1741","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106955","6.7317","","4.8207","","12.873","","90","","90","","90","","417.748","","","","","","","","","","","","","4","P n c a","-P 2a 2n","60","","(H2 N)2 C O (H2 O2)","","- C H6 N2 O3 -","- C H6 N2 O3 -","- C4 H24 N8 O12 -","4","0.5","","Fritchie, C.J.jr.; McMullan, R.K.","Neutron Diffraction Study of the 1:1 Urea: Hydrogen Peroxide Complex at 81 K","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1086","1091","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106956","8.869","","9.292","","7.4","","90","","90","","90","","609.84","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","N2 H6 Ge F6 (H2 O)","","- F6 Ge H8 N2 O -","- F6 Ge H8 N2 O -","- F24 Ge4 H32 N8 O4 -","4","0.5","","Frlec, B.; Gantar, D.; Golic, L.; Leban, I.","Hydrazinium(2+) Hexafluorogermanate(IV) Monohydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","666","668","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106957","10.33","","10.33","","20.38","","90","","90","","90","","2174.73","","","","","","","","","","","","","4","I 41/a c d :2","-I 4bd 2c","142","","Mg (H2 P O2)2 (H2 O)6","","- H16 Mg O10 P2 -","- H16 Mg O10 P2 -","- H128 Mg8 O80 P16 -","8","0.25","","Galigne, J.L.; Dumas, Y.","Nouvelle determination de la structure cristalline de l'hypophosphite de magnesium hexahydrate Mg (P O2 H2)2 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1115","1119","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106958","13.291","","13.291","","7.582","","90","","90","","120","","1159.93","","","","","","","","","","","","","7","P -6 m 2","P -6 2","187","","K Ca0.92 Mg0.82 (Si13.52 Al4.48 O36) (H2 O)9.84","","- Al4.48 Ca0.92 H19.68 K Mg0.82 O45.84 Si13.52 -","- Al4.4808 Ca0.92 K Mg0.82 O45.84 Si13.5192 -","- Al4.4808 Ca0.92 K Mg0.82 O45.84 Si13.5192 -","1","0.0833333","","Gard, J.A.; Tait, J.M.","The crystal structure of the zeolite offretite, K1.1 Ca1.1 Mg0.7 (Si12.8 Al5.2 O36) (H2 O)15","Acta Crystallographica B (24,1968-38,1982)","1972","28","","825","834","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106959","12.469","","12.469","","32.92","","90","","90","","120","","4432.55","","","","","","","","","","","","","7","R -3 c :H","-R 3 2""c","167","","Na2 Zn3 (Fe (C N)6)2 (H2 O)9","","- C12 H18 Fe2 N12 Na2 O9 Zn3 -","- C12 Fe2 N12 Na1.8 O9.36 Zn3 -","- C72 Fe12 N72 Na10.8 O56.16 Zn18 -","6","0.166667","","Garnier, E.; Gravereau, P.; Hardy, A.","Zeolitic Iron Cyanides: The Structure of Na2 Zn3 (Fe (C N)6)2 (H2 O)x","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1401","1405","","","","","","","","","","","","","","","","","","","","","","has coordinates","165411","2020-10-21","18:00:00",""
"2106960","12.445","","7.288","","11.487","","90","","100.39","","90","","1024.78","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ca0.986 Zr1.271 Ti1.693 O7","","- Ca0.986 O7 Ti1.693 Zr1.271 -","- Ca0.986 O7 Ti1.743 Zr1.271 -","- Ca7.888 O56 Ti13.944 Zr10.168 -","8","1","","Gatehouse, B.M.; Grey, I.E.; Rossell, H.J.; Hill, R.J.","Zirconolite, Ca Zrx Ti3-x O7; structure refinements for near-end-member compositions with x=0.85 and 1.30","Acta Crystallographica B (24,1968-38,1982)","1981","37","","306","312","","","","","","","","","","","","","","","","","","","","","","has coordinates","165412","2020-10-21","18:00:00",""
"2106961","12.444","","7.266","","11.341","","90","","100.59","","90","","1007.97","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ca.975 Zr.864 Ti2.145 O7","","- Ca0.975 O7 Ti2.145 Zr0.864 -","- Ca0.975 O7 Ti2.1405 Zr0.864 -","- Ca7.8 O56 Ti17.124 Zr6.912 -","8","1","","Gatehouse, B.M.; Grey, I.E.; Hill, R.J.; Rossell, H.J.","Zirconolite, Ca Zrx Ti3-x O7; Structure Refinements for Near-End-Member Compositions with x=0.85 and 1.30","Acta Crystallographica B (24,1968-38,1982)","1981","37","","306","312","","","","","","","","","","","","","","","","","","","","","","has coordinates","165413","2020-10-21","18:00:00",""
"2106962","10.83","","12.36","","5.86","","102","","95","","108.3","","718.586","","","","","","","","","","","","","7","P -1","-P 1","2","","Pb (Cl O4)2 (S C (N H2)2)6","","- C6 H24 Cl2 N12 O8 Pb S6 -","- C6 Cl2 N12 O8 Pb S6 -","- C6 Cl2 N12 O8 Pb S6 -","1","0.5","","Goldberg, I.; Herbstein, F.H.","Thiourea coordination complexes of Pb(II) salts. I. Octahedral coordination in triclinic hexakis(thiourea)lead(II) perchlorate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","400","405","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106963","9.061","","9.061","","34.34","","90","","90","","120","","2441.65","","","","","","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","Na3 P O3 S (H2 O)12","","- H24 Na3 O15 P S -","- H24 Na3 O15 P S -","- H144 Na18 O90 P6 S6 -","6","0.166667","","Goldstein, B.M.","Disorder in the Structure of Trisodium Phosphorothioate Dodecahydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1116","1120","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106964","9.94","","13.13","","6.02","","90","","146.77","","90","","430.556","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Na Er O2","","- Er Na O2 -","- Er Na O2 -","- Er8 Na8 O16 -","8","1","","Gondrand, M.; Brunel, M.; de Bergevin, F.","Mise en evidence d'un nouveau type de surstructure Na Cl, Structure des composes T Na O2 (T= Dy, Ho, Y, Er)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","722","726","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106965","9.99","","13.18","","6.05","","90","","146.84","","90","","435.719","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Na Y O2","","- Na O2 Y -","- Na O2 Y -","- Na8 O16 Y8 -","8","1","","Gondrand, M.; Brunel, M.; de Bergevin, F.","Mise en evidence d'un nouveau type de surstructure Na Cl, Structure des composes T Na O2 (T= Dy, Ho, Y, Er,)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","722","726","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106966","9.9","","5.408","","5.171","","90","","90","","90","","276.851","","","","","","","","","","","","","2","P n a 21","P 2c -2n","33","","","","- Cd P2 -","- Cd P2 -","- Cd4 P8 -","4","1","","Goodyear, J.; Steigmann, G.A.","The crystal structure of alpha-Cd P2","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2371","2374","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106967","10.15","","7.706","","13.7","","90","","90","","90","","1071.56","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Cs2 Mn Br4","","- Br4 Cs2 Mn -","- Br4 Cs2 Mn -","- Br16 Cs8 Mn4 -","4","0.5","","Goodyear, J.; Kennedy, D.J.; Steigmann, G.A.","The Crystal Structure of Cs2 Mn Br4","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1231","1233","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106968","7.29","","7.29","","27.48","","90","","90","","120","","1264.74","","","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","Cs Mn Cl3","","- Cl3 Cs Mn -","- Cl3 Cs Mn -","- Cl27 Cs9 Mn9 -","9","0.5","","Goodyear, J.; Kennedy, D.J.","The crystal structure of Cs Mn Cl3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","744","748","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106969","5.916","","5.577","","3.587","","90","","90","","90","","118.348","","","","","","","","","","","","","2","P b n m","-P 2c 2ab","62","","","","- Pt Si -","- Pt Si -","- Pt4 Si4 -","4","0.5","","Graeber, E.J.; Baughman, R.J.; Morosin, B.","Crystal structure and linear thermal expansivities of platinum silicide and platinum germanide","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1991","1994","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106970","6.712","","28.948","","7.578","","90","","95.4","","90","","1465.86","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Mn6 (V Si5 O18 (O H))","","- H Mn6 O19 Si5 V -","- H Mn6 O19 Si5 V -","- H4 Mn24 O76 Si20 V4 -","4","1","","Gramaccioli, C.M.; Liborio, G.; Pilati, T.","Structure of Medaite, Mn6 (V Si5 O18 (O H)): The Presence of a New Kind of Heteropolysilicate Anion","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1972","1978","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106971","6.84","","43.45","","4.157","","90","","90","","90","","1235.45","","","","","","","","","","","","","2","C 2 2 2","C 2 2","21","","U.878 O2.634","","- O2.634 U0.878 -","- O2.63 U0.878 -","- O7.89 U2.634 -","3","0.375","","Greaves, C.; Fender, B.E.F.","The Structure of alpha-U O3 by Neutron and Electron Diffraction","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3609","3614","","","","","","","","","","","","","","","","","","","","","","has coordinates","165453","2020-10-21","18:00:00",""
"2106972","9.804","","9.804","","19.49","","90","","90","","120","","1622.37","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","","","- In2.9 Mo15 Se19 -","- In2.87 Mo15 Se19 -","- In5.74 Mo30 Se38 -","2","0.166667","","Gruettner, A.; Yvon, K.; Chevrel, R.; Sergent, M.; Potel, M.; Seeber, B.","In3 Mo15 Se19, containing isolated Mo6 and Mo9 clusters","Acta Crystallographica B (24,1968-38,1982)","1979","35","","285","292","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106973","9.83","","9.83","","19.4","","90","","90","","120","","1623.45","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","","","- In3.3 Mo15 Se19 -","- In3.32 Mo15 Se19 -","- In6.64 Mo30 Se38 -","2","0.166667","","Gruettner, A.; Potel, M.; Yvon, K.; Chevrel, R.; Sergent, M.; Seeber, B.","In3 Mo15 Se19, Containing Isolated Mo6 and Mo9 Clusters","Acta Crystallographica B (24,1968-38,1982)","1979","35","","285","292","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106974","14.505","","17.596","","10.375","","90","","90","","90","","2648.01","","","","","","","","","","","","","5","C m c a","-C 2ac 2","64","","Na2 Li Y Si6 O15","","- Li Na2 O15 Si6 Y -","- Li Na2 O15 Si6 Y -","- Li8 Na16 O120 Si48 Y8 -","8","","","Gunawardane, R.P.; Howie, R.A.; Glasser, F.P.","Structure of Lithium Sodium Yttrium Silicate Na2 Li Y Si6 O15","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1405","1408","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106975","10.274","","10.274","","3.125","","90","","90","","90","","329.86","","","","","","","","","","","","","2","P 4/m b m","-P 4 2ab","127","","","","- Li2 Sn5 -","- Li2 Sn5 -","- Li4 Sn10 -","2","0.125","","Hansen, D.A.; Chang, L.J.","Crystal Structure of Li2 Sn5","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2392","2395","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106976","4.5961","","4.5961","","8.93","","90","","90","","120","","163.366","","","","","","","","","","","","","3","P -6 2 c","P -6c -2c","190","","Sr Be3 O4","","- Be3 O4 Sr -","- Be3 O4 Sr -","- Be6 O8 Sr2 -","2","0.166667","","Harris, L.A.; Yakel, H.L.jr.","The Crystal Structure of Sr Be3 O4","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1647","1651","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106977","5.908","","5.908","","9.554","","90","","90","","120","","288.8","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","Na.5 H2.5 P O3","","- H2.5 Na0.5 O3 P -","- H2.5 Na0.5 O3 P -","- H10 Na2 O12 P4 -","4","0.333333","","Hazell, R.G.; Hazell, A.C.; Kratochvil, B.","Structure of Sodium Hydrogenphosphite","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1267","1269","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106978","5.116","","10.737","","9.707","","90","","92.2","","90","","532.817","","","","","","","","","","","","","4","C 1 c 1","C -2yc","9","","((H2 N)2 C N3) Cl","","- C H4 Cl N5 -","- C H4 Cl N5 -","- C4 H16 Cl4 N20 -","4","1","","Henke, H.; Baernighausen, H.","Die Kristallstruktur von Azidoformamidium-chlorid, H2 N)2 C N3) Cl","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1100","1107","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106979","6.85","","12.87","","12.52","","90","","95.34","","90","","1098.97","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","H Sb Cl6 (H2 O)3","","- Cl6 H7 O3 Sb -","- Cl6 O3 Sb -","- Cl24 O12 Sb4 -","4","1","","Henke, H.","Hydrate der Hexachloroantimon(V)saeure. Kristallstruktur des Trihydrats H Sb Cl6 (H2 O)3 mit dem Kation (H14 O6)(2+)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2001","2005","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106980","8.973","","7.248","","13.942","","90","","92.43","","90","","905.921","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","H2 Sn Cl6 (H2 O)10","","- Cl6 H22 O10 Sn -","- Cl6 H22 O10 Sn -","- Cl12 H44 O20 Sn2 -","2","0.5","","Henke, H.","Hexachlorozinn(IV)saeure-Decahydrat","Acta Crystallographica B (24,1968-38,1982)","1982","38","","920","923","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106981","4.136","","11.816","","6.822","","90","","90","","90","","333.398","","","","","","","","","","","","","2","A m m 2","A 2 -2","38","","U3 O8","","- O8 U3 -","- O8 U3 -","- O16 U6 -","2","0.25","","Herak, R.","The Crystal Structure of the High Temperature Modification of U3 O8","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2505","2508","","","","","","","","","","","","","","","","","","","","","","has coordinates","165540","2020-10-21","18:00:00",""
"2106982","6.603","","10.596","","11.485","","90","","90","","90","","803.552","","","","","","","","","","","","","3","F d d d :2","-F 2uv 2vw","70","","Hg2 Ge O4","","- Ge Hg2 O4 -","- Ge Hg2 O4 -","- Ge8 Hg16 O32 -","8","0.25","","Hesse, K.F.; Eysel, W.","Structure of Dimercury(II) Germanate(IV)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","429","431","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106983","17.6","","17.6","","17.6","","90","","90","","90","","5451.78","","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","","","- P4 S9 -","- P4 S9 -","- P64 S144 -","16","0.333333","","Hilmer, W.","Die Struktur eines Phosphor(III,V)-Sulfids der ungefaehren Zusammensetzung P4 S9","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1229","1231","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106984","5.665","","28.646","","8.091","","90","","90","","90","","1313","","","","","","","","","","","","","4","I m m a","-I 2b 2","74","","Ni3 Al2 Si O8","","- Al2 Ni3 O8 Si -","- Al2.004 Ni2.996 O8 Si -","- Al20.04 Ni29.96 O80 Si10 -","10","0.625","","Horioka, K.; Horiuchi, H.; Morimoto, N.; Takahashi, K.I.; Akimoto, S.I.; Akaogi, M.","Structure of Nickel Aluminosilicate (Phase IV): A High Pressure Phase Related to Spinel","Acta Crystallographica B (24,1968-38,1982)","1981","37","","635","638","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106985","5.661","","8.59","","8.097","","90","","90","","90","","393.741","","","","","","","","","","","","","4","P m m a","-P 2a 2a","51","","Ni3 Al2 Si O8","","- Al2 Ni3 O8 Si -","- Al2.00667 Ni2.99333 O8 Si -","- Al6.02 Ni8.98 O24 Si3 -","3","0.375","","Horioka, K.; Morimoto, N.; Nishiguchi, M.; Horiuchi, H.; Wkaogi, M.; Akimoto, S.I.","Structure of Nickel Aluminosilicate (Phase V): A High-Pressure Phase Related to Spinel","Acta Crystallographica B (24,1968-38,1982)","1981","37","","638","640","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106986","6.0848","","12.1396","","6.2356","","90","","97.058","","90","","457.115","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Ba Sn S2","","- Ba S2 Sn -","- Ba S2 Sn -","- Ba4 S8 Sn4 -","4","1","","Iglesias, J.E.; Steinfink, H.","A variant of the Na Cl structure type: Ba Sn S2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1480","1483","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106987","9.2905","","9.2905","","8.728","","90","","90","","120","","652.414","","","","","","","","","","","","","4","P 63","P 6c","173","","Ba Zn (Ge O4)","","- Ba Ge O4 Zn -","- Ba Ge O3.9999 Zn -","- Ba6 Ge6 O23.9994 Zn6 -","6","1","","Iijima, K.; Marumo, F.","The room-temperature structure of Ba Zn Ge O4","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1112","1116","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106988","11.5014","","13.4695","","3.7284","","90","","90","","90","","577.597","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Ca Sc2 S4","","- Ca S4 Sc2 -","- Ca S4 Sc2 -","- Ca4 S16 Sc8 -","4","0.5","","Ijdo, D.J.W.","Some Ternary Scandium Sulphides. Structure Refinement by Powder Neutron Diffraction","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1549","1551","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106989","11.6352","","13.6523","","3.7799","","90","","90","","90","","600.427","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Sr Sc2 S4","","- S4 Sc2 Sr -","- S4 Sc2 Sr -","- S16 Sc8 Sr4 -","4","0.5","","Ijdo, D.J.W.","Some Ternary Scandium Sulphides. Structure Refinement by Powder Neutron Diffraction","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1549","1551","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106990","11.6595","","13.6933","","3.7531","","90","","90","","90","","599.209","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Pb Sc2 S4","","- Pb S4 Sc2 -","- Pb S4 Sc2 -","- Pb4 S16 Sc8 -","4","0.5","","Ijdo, D.J.W.","Some Ternary Scandium Sulphides. Structure Refinement by Powder Neutron Diffraction","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1549","1551","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106991","7.697","","13.385","","5.502","","90","","90","","98.34","","560.845","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","Ca2 (Nb2 O7)","","- Ca2 Nb2 O7 -","- Ca2 Nb2 O7 -","- Ca8 Nb8 O28 -","4","2","","Ishizawa, N.; Kimura, M.; Iwai, S.I.; Marumo, F.; Kawamura, T.","Compounds with perovskite-type slabs. III. The structure of a monoclinic modification of Ca2 Nb2 O7","Acta Crystallographica B (24,1968-38,1982)","1980","36","","763","766","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106992","5.299","","9.199","","8.741","","90","","90","","90","","426.084","","","","","","","","","","","","","5","P m c n","-P 2n 2a","62","","(N H4) Li (S O4)","","- H4 Li N O4 S -","- Li N O4 S -","- Li4 N4 O16 S4 -","4","0.5","","Itoh, K.; Ishikura, H.; Nakamura, E.","Disordered structure of ferroelectric ammonium lithium sulphate in the high-temperature phase","Acta Crystallographica B (24,1968-38,1982)","1981","37","","664","666","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106993","10.921","","10.921","","10.765","","90","","90","","120","","1111.91","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","Co (N H3)6 Co (C N)6","","- C6 H18 Co2 N12 -","- C6 H18 Co2 N12 -","- C18 H54 Co6 N36 -","3","0.166667","","Iwata, M.; Saito, Y.","The crystal structure of hexamminecobalt(III) hexacyanocobaltate(III): an accurate determination","Acta Crystallographica B (24,1968-38,1982)","1973","29","","822","832","","","","","","","","","","","","","","","","","","","","","","has coordinates","165625","2020-10-21","18:00:00",""
"2106994","6.212","","6.235","","8.781","","90","","90","","90","","340.104","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","","","- Ba Ce O3 -","- Ba Ce O3 -","- Ba4 Ce4 O12 -","4","0.5","","Jacobson, A.J.; Tofield, B.C.; Fender, B.E.F.","The structures of Ba Ce O3, Ba Pr O3 and Ba Tb O3 by neutron diffraction: Lattice parameter relations and ionic radii in O-Perovskites","Acta Crystallographica B (24,1968-38,1982)","1972","28","","956","961","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106995","6.181","","6.214","","8.722","","90","","90","","90","","335.001","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Ba Pr O3","","- Ba O3 Pr -","- Ba O3 Pr -","- Ba4 O12 Pr4 -","4","0.5","","Jacobson, A.J.; Tofield, B.C.; Fender, B.E.F.","The Structures of Ba Ce O3, Ba Pr O3 and Ba Tb O3 by neutron diffraction: Lattice parameter relations and ionic radii in O-Perovskites","Acta Crystallographica B (24,1968-38,1982)","1972","28","","956","961","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106996","8.217","","8.217","","8.217","","90","","90","","90","","554.804","","","","","","","","","","","","","4","I m -3 m","-I 4 2 3","229","","Ba4 Li (Sb O4)3","","- Ba4 Li O12 Sb3 -","- Ba4 Li0.99 O12 Sb3.01 -","- Ba8 Li1.98 O24 Sb6.02 -","2","0.0208333","","Jacobson, A.J.; Collins, B.M.; Fender, B.E.F.","A powder neutron-diffraction determination of the structure of Ba4 Sb3 Li O12: The preparation and structure of the perovskite-related compounds Ba4 M3 Li O12 (M = Sb, Bi) and Ba5 M3 Li2 O15-x (M = Te, U)","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1705","1711","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106997","8.237","","8.237","","8.237","","90","","90","","90","","558.865","","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","Ba4 Te2.4 Li1.6 O12","","- Ba4 Li1.6 O12 Te2.4 -","- Ba4 Li1.6 O12 Te2.4 -","- Ba8 Li3.2 O24 Te4.8 -","2","0.0104167","","Jacobson, A.J.; Fender, B.E.F.; Collins, B.M.","A powder neutron-diffraction determination of the structure of Ba4 Sb3 Li O12: The preparation and structure of the perovskite-related compounds Ba4 M3 Li O12 (M = Sb, Bi) and Ba5 M3 Li2 O15-x (M = Te, U)","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1705","1711","","","","","","","","","","","","","","","","","","","","","","has coordinates","165632","2020-10-21","18:00:00",""
"2106998","4.24","","4.24","","123.03","","90","","90","","120","","1915.46","","","","","","","","","","","","","2","R 3 m :H","R 3 -2""","160","","","","- Cd I2 -","- Cd I2 -","- Cd18 I36 -","18","1","","Jain, R.K.; Trigunayat, G.C.; Chadha, G.K.","Crystal structures of four new polytypes of cadmium iodide","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1785","1791","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106999","4.24","","4.24","","102.52","","90","","90","","120","","1596.14","","","","","","","","","","","","","2","P 3 m 1","P 3 -2""","156","","","","- Cd I2 -","- Cd I2 -","- Cd15 I30 -","15","2.5","","Jain, R.K.; Chadha, G.K.; Trigunayat, G.C.","Crystal structures of four new polytypes of cadmium iodide","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1785","1791","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107000","10.36","","13.12","","6.4","","90","","90","","90","","869.908","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Er3 Ga S6 -","- Er3 Ga S6 -","- Er12 Ga4 S24 -","4","0.5","","Jaulmes, S.; Laruelle, P.","Structure cristalline du sulfure d'erbium-gallium, Er3 Ga S6","Acta Crystallographica B (24,1968-38,1982)","1973","29","","352","354","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107001","3.986","","3.986","","18.331","","90","","90","","90","","291.247","","","","","","","","","","","","","4","I 4/m m m","-I 4 2","139","","Ce4 Ga2 S5 O4","","- Ce4 Ga2 O4 S5 -","- Ce4 Ga2 O4 S5 -","- Ce4 Ga2 O4 S5 -","1","0.03125","","Jaulmes, S.; Godlewski, E.; Palazzi, M.; Etienne, J.","Deux Structures Isotypes a Sites Anionique et Cationique Lacunaires: (Ce O)4 Ga2 S5 et (La O)4 As2 S5","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1707","1710","","","","","","","","","","","","","","","","","","","","","","has coordinates","165646","2020-10-21","18:00:00",""
"2107002","4.092","","4.092","","18.046","","90","","90","","90","","302.171","","","","","","","","","","","","","4","I 4/m m m","-I 4 2","139","","La4 As2 S5 O4","","- As2 La4 O4 S5 -","- As2 La4 O4 S5 -","- As2 La4 O4 S5 -","1","0.03125","","Jaulmes, S.; Palazzi, M.; Godlewski, E.; Etienne, J.","Deux Structures Isotypes a Sites Anionique et Cationique Lacunaires: (Ce O)4 Ga2 S5 et (La O)4 As2 S5","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1707","1710","","","","","","","","","","","","","","","","","","","","","","has coordinates","165647","2020-10-21","18:00:00",""
"2107003","17.006","","11.952","","16.093","","90","","108.44","","90","","3103.05","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","La2 (Mo O4)3","","- La2 Mo3 O12 -","- La2 Mo3 O12 -","- La24 Mo36 O144 -","12","1.5","","Jeitschko, W.","Crystal structure of La (Mo O4)3, a new ordered defect Scheelite type","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2074","2081","","","","","","","","","","","","","","","","","","","","","","has coordinates","165650","2020-10-21","18:00:00",""
"2107004","8.213","","3.034","","7.098","","90","","119.47","","90","","153.985","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Cr P2 -","- Cr P2 -","- Cr4 P8 -","4","0.5","","Jeitschko, W.; Donohue, P.C.","High-pressure Cr P2 and Cr As2 with Os Ge2-type structures and crystal chemistry of transition-metal dipnictides","Acta Crystallographica B (24,1968-38,1982)","1973","29","","783","789","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107005","11.282","","6.055","","5.154","","90","","112.27","","90","","325.82","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Hg (Mo O4)","","- Hg Mo O4 -","- Hg Mo O4 -","- Hg4 Mo4 O16 -","4","0.5","","Jeitschko, W.; Sleight, A.W.","The crystal structure of Hg Mo O4 and related compounds","Acta Crystallographica B (24,1968-38,1982)","1973","29","","869","875","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107006","14.02","","4.54","","10.28","","90","","101.5","","90","","641.194","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","K (P O3)","","- K O3 P -","- K O3 P -","- K8 O24 P8 -","8","2","","Jost, K.H.; Schulze, H.J.","Zur Phasentransformation des Kaliumpolyphosphates (K P O3)x","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1110","1118","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107007","14.03","","4.54","","11.56","","90","","64.7","","90","","665.701","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","K (P O3)","","- K O3 P -","- K O3 P -","- K8 O24 P8 -","8","2","","Jost, K.H.; Schulze, H.J.","Zur Phasentransformation des Kaliumpolyphosphates (K P O3)x","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1110","1118","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107008","12.8","","4.54","","5.89","","90","","90","","90","","342.28","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","K (P O3)","","- K O3 P -","- K O3 P -","- K4 O12 P4 -","4","0.5","","Jost, K.H.; Schulze, H.J.","Zur Phasentransformation des Kaliumpolyphosphates (K P O3)x","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1110","1118","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107009","8.73","","15.66","","6.81","","93.9","","106.1","","95.1","","886.764","","","","","","","","","","","","","4","P -1","-P 1","2","","Na4 (N H4) P5 O15 (H2 O)4","","- N Na4 O18 P5 -","- H10 N Na4 O18 P5 -","- H20 N2 Na8 O36 P10 -","2","1","","Jost, K. H.","Struktur eines Cyclopentaphosphates","Acta Crystallographica B (24,1968-38,1982)","1972","28","","732","738","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2107010","10.33","","12.82","","10.56","","90","","90","","98.9","","1381.63","","","","","","","","","","","","","3","P 1 1 21/b","-P 2bc","14","","La Ga S3","","- Ga La S3 -","- Ga La S3 -","- Ga12 La12 S36 -","12","3","","Julien-Pouzol, M.; Jaulmes, S.; Dagron, C.","Structure du Trisulfure de Lanthane et de Gallium","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1566","1568","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107011","24.31","","3.915","","23.49","","90","","94.05","","90","","2230.05","","","","","","","","","","","","","3","I 1 2/m 1","-I 2y","12","","Sn4 Sb6 S13","","- S13 Sb6 Sn4 -","- S13 Sb6 Sn4 -","- S52 Sb24 Sn16 -","4","0.5","","Jumas, J.C.; Olivier-Fourcade, J.; Philippot, E.; Maurin, M.","Sur le systeme Sn S - Sb2 S3: Etude structurale de Sn4 Sb6 S13","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2940","2945","","","","","","","","","","","","","","","","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2107012","38.789","","7.567","","12.212","","90","","96.78","","90","","3559.35","","","","","","","","","","","","","3","A -1","-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)","2","","Pb2 (Si O4)","","- O4 Pb2 Si -","- O4 Pb2 Si -","- O16 Pb8 Si4 -","4","","","Kato, K.","Die OD-Struktur von Bleisilicat Pb2 Si O4 und Bleisilicat-Germanat-Mischkristall Pb2 (Si Ge) O4","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2539","2545","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107013","39.01","","7.603","","12.265","","90","","97.42","","90","","3607.25","","","","","","","","","","","","","4","F -1","-F 1","2","","Pb2 ((Si.76 Ge.24) O4)","","- Ge0.24 O4 Pb2 Si0.76 -","- Ge0.24 O4 Pb2 Si0.76 -","- Ge3.84 O64 Pb32 Si12.16 -","16","","","Kato, K.","Die OD-Struktur von Bleisilicat Pb2 Si O4 und Bleisilicat-Germanat-Mischkristall Pb2 (Si Ge) O4","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2539","2545","","","","","","","","","","","","","","","","","","","","","","has coordinates","208305","2020-10-21","18:00:00",""
"2107014","7.7596","","8.2342","","5.5525","","90","","90","","90","","354.772","","","","","","","","","","","","","4","I m m m","-I 2 2","71","","((Pt Br2 (N H3)2) (Pt Br4 (N H3)2))","","- Br6 H12 N4 Pt2 -","- Br6 N4 Pt2 -","- Br6 N4 Pt2 -","1","0.0625","","Keller, H.J.; Keppler, B.; Steiger, W.; Ledezma-Sanchez, G.","Redetermination of the Structure of trans- diamminedibromoplatinum(II)-trans-diamminetetrabromoplatinu (IV), trans- ((Pt Br2 (N H3)2) (Pt Br4 (N H3)2))","Acta Crystallographica B (24,1968-38,1982)","1981","37","","674","675","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107015","6.363","","6.363","","6.363","","90","","90","","90","","257.624","","","","","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","La Ir Si","","- Ir La Si -","- Ir La Si -","- Ir4 La4 Si4 -","4","0.333333","","Klepp, K.O.; Parthe, E.","La Ir Si with an ordered SrSi2 derivative structure","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1541","1544","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107016","4.249","","4.249","","14.539","","90","","90","","90","","262.487","","","","","","","","","","","","","3","I 41 m d","I 4bw -2","109","","","","- La Pt Si -","- La Pt Si -","- La4 Pt4 Si4 -","4","0.25","","Klepp, K.O.; Parthe, E.","R Pt Si phases (R = La, Ce, Pr, Nd, Sm and Gd) with an ordered Th Si2 derivative structure","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1105","1108","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107017","6.464","","11.8697","","7.9518","","90","","98.911","","90","","602.744","","","","","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","Cs Nb O (C2 O4)2 (H2 O)2 (H2 O)2","","- C4 H8 Cs Nb O13 -","- C4 H8 Cs Nb O13 -","- C8 H16 Cs2 Nb2 O26 -","2","0.5","","Kojic-Prodic, B.; Liminga, R.; Scavnicar, S.","The crystal structure of cesium oxobisoxalatobisaquoniobate(V) dihydrate, Cs Nb O (C2 O4)2 (H2 O)2 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","864","869","","","","","","","","","","","","","","","","","","","","","","has coordinates","194538","2020-10-21","18:00:00",""
"2107018","7.724","","7.724","","11.678","","90","","90","","90","","696.712","","","","","","","","","","","","","4","I -4 2 d","I -4 2bw","122","","Zr F4 (H2 O)","","- F4 H2 O Zr -","- F4 O Zr -","- F32 O8 Zr8 -","8","0.5","","Kojic-Prodic, B.; Gabela, F.; Ruzic Toros, Z.; Sljukic, M.","Structure of Aquatetrafluorozirconium(IV)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1963","1965","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107019","4.917","","4.917","","24.04","","90","","90","","120","","503.345","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Mg (Ni0.45 Cu0.55)2","","- Cu1.1 Mg Ni0.9 -","- Cu1.1 Mg Ni0.9 -","- Cu13.2 Mg12 Ni10.8 -","12","0.5","","Komura, Y.; Nakaue, A.; Mitarai, M.","Crystal structure of a new stacking variant of a Friauf-Laves phase in the system Mg-Cu-Ni","Acta Crystallographica B (24,1968-38,1982)","1972","28","","727","732","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107020","10.081","","17.593","","7.692","","95.07","","91.38","","82.45","","1346.99","","","","","","","","","","","","","5","P -1","-P 1","2","","K5 (I Mo6 O24) (H2 O)5","","- H10 I K5 Mo6 O29 -","- I K5 Mo6 O29 -","- I2 K10 Mo12 O58 -","2","1","","Kondo, H.; Kobayashi, A.; Sasaki, Y.","The Structure of the Hexamolybdoperiodate Anion in Its Potassium Salt","Acta Crystallographica B (24,1968-38,1982)","1980","36","","661","664","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107021","6.551","","11.586","","8.499","","90","","90","","90","","645.073","","","","","","","","","","","","","2","P m c n","-P 2n 2a","62","","Cs2 (Mo O4)","","- Cs2 Mo -","- Cs2 Mo -","- Cs8 Mo4 -","4","0.5","","Kools, F.X.N.M.; Koster, A.S.; Rieck, G.D.","The structures of potassium, rubidium and cesium molybdate and tungstate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1974","1977","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107022","6.598","","11.647","","8.513","","90","","90","","90","","654.198","","","","","","","","","","","","","2","P m c n","-P 2n 2a","62","","Cs2 (W O4)","","- Cs2 W -","- Cs2 W -","- Cs8 W4 -","4","0.5","","Kools, F.X.N.M.; Rieck, G.D.; Koster, A.S.","The structures of potassium, rubidium and cesium molybdate and tungstate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1974","1977","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107023","12.821","","6.253","","7.842","","90","","115.64","","90","","566.784","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Rb2 (Mo O4)","","- Mo O4 Rb2 -","- Mo O4 Rb2 -","- Mo4 O16 Rb8 -","4","0.5","","Kools, F.X.N.M.; Koster, A.S.; Rieck, G.D.","The structures of potassium, rubidium and cesium molybdate and tungstate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1974","1977","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107024","12.841","","6.285","","7.854","","90","","115.82","","90","","570.582","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Rb2 (W O4)","","- O4 Rb2 W -","- O4 Rb2 W -","- O16 Rb8 W4 -","4","0.5","","Kools, F.X.N.M.; Koster, A.S.; Rieck, G.D.","The structures of potassium, rubidium and cesium molybdate and tungstate","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1974","1977","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107025","12.39","","6.105","","7.56","","90","","115.96","","90","","514.146","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","K2 (W O4)","","- K2 O4 W -","- K2 O4 W -","- K8 O16 W4 -","4","0.5","","Koster, A.S.; Kools, F.X.N.M.; Rieck, G.D.","The crystal structure of potassium tungstate, K2 W O4","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1704","1708","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107026","16.55","","18.81","","27.73","","90","","116.82","","90","","7703.89","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","K8 (Mo36 O112 (H2 O)16) (H2 O)37","","- H106 K8 Mo36 O165 -","- K8 Mo36 O164.98 -","- K16 Mo72 O329.96 -","2","0.5","","Krebs, B.; Paulat-Boeschen, I.","The Structure of the Potassium Isopolymolybdate K8 (Mo36 O112 (H2 O)16) (H2 O)N (n=36.?.40)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1710","1718","","","","","","","","","","","","","","","","","","","","","","has coordinates","165774","2020-10-21","18:00:00",""
"2107027","8.383","","8.418","","21.54","","90","","90","","90","","1520.04","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","K (B5 O8)","","- B5 K O8 -","- B5 K O8 -","- B40 K8 O64 -","8","1","","Krogh-Moe, J.","The crystall structure of the high-temperature modification of potassium pentaborate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","168","172","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107028","11.228","","12.329","","6.898","","90","","90","","90","","954.89","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","(N H4) H (C2 O4) (H2 O)0.5","","- C2 H6 N O4.5 -","- C2 H6 N O4.5 -","- C16 H48 N8 O36 -","8","1","","Kueppers, H.","The crystal structure of ammonium hydrogen oxalate hemihydrate","Acta Crystallographica B (24,1968-38,1982)","1973","29","","318","327","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107029","19.471","","7.631","","8.609","","90","","90","","90","","1279.15","","","","","","","","","","","","","6","P c a 21","P 2c -2ac","29","","Ba (Fe (C N)5 (N O)) (H2 O)2","","- C5 H4 Ba Fe N6 O3 -","- C5 Ba Fe N6 O3 -","- C20 Ba4 Fe4 N24 O12 -","4","1","","Lanfranconi, A.H.; Alvarez, A.G.; Castellano, E.E.","The crystal and molecular structure of barium nitroprusside dihydrate","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1733","1734","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107030","13.156","","7.741","","8.914","","90","","132.9","","90","","665.008","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Sr (I O3)2 (H2 O)","","- H2 I2 O7 Sr -","- H2 I2 O7 Sr -","- H8 I8 O28 Sr4 -","4","0.5","","Lanfredi, A.M.M.; Tiripicchio Camellini, M.; Pellinghelli, M.A.; Tiripicchio, A.","The crystal structure of strontium di-iodate(V) monohydrate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","679","682","","","","","","","","","","","","","","","","","","","","","","has coordinates","194546","2020-10-21","18:00:00",""
"2107031","31.272","","7.428","","9.253","","90","","99.85","","90","","2117.68","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","K2 H5 (P O4) (P2 O7)","","- H5 K2 O11 P3 -","- H5 K2 O11 P3 -","- H40 K16 O88 P24 -","8","1","","Larbot, A.; Durand, J.; Vilminot, S.; Norbert, A.","Structure d'un Phosphate Acide de Potassium, K2 H5 ((P O4), (P2 O7))","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1023","1027","","","","","","","","","","","","","","","","","","","","","","has coordinates","165810","2020-10-21","18:00:00",""
"2107032","12.552","","8.083","","9.573","","90","","118.657","","90","","852.283","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Cu1.95 (P4 O12)","","- Cu1.95 O12 P4 -","- Cu1.952 O12 P4 -","- Cu7.808 O48 P16 -","4","0.5","","Laugt, M.; Guitel, J.C.; Tordjman, I.; Bassi, G.","La structure cristalline du tetrametaphoshate de cuivre, Cu2 P4 O12","Acta Crystallographica B (24,1968-38,1982)","1972","28","","201","208","","","","","","","","","","","","","","","","","","","","","","has coordinates","165817","2020-10-21","18:00:00",""
"2107033","9.803","","9.803","","6.35","","90","","90","","120","","528.472","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Cd Th (Mo O4)3","","- Cd Mo3 O12 Th -","- Cd Mo3 O12 Th -","- Cd2 Mo6 O24 Th2 -","2","0.166667","","Launay, S.; Rimsky, A.","Structure du Tris(tetraoxomolybdate) de Cadmium et de Thorium","Acta Crystallographica B (24,1968-38,1982)","1980","36","","910","912","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107034","8.455","","11.206","","9.127","","90","","103.52","","90","","840.79","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Mg (C O (N H2)2)4 (H2 O)2) Br2","","- C4 H20 Br2 Mg N8 O6 -","- C4 H20 Br2 Mg N8 O6 -","- C8 H40 Br4 Mg2 N16 O12 -","2","0.5","","Lebioda, L.; Lewinski, K.","Structure of Diaquatetrakis(urea)magnesium Bromide","Acta Crystallographica B (24,1968-38,1982)","1980","36","","693","695","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107036","6.6736","","16.1224","","7.0373","","90","","91.81","","90","","756.797","","","","","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","Cd3 K Cl7 (H2 O)4","","- Cd3 Cl7 H8 K O4 -","- Cd3 Cl7 H8 K O4 -","- Cd6 Cl14 H16 K2 O8 -","2","0.5","","Ledesert, M.","Structure de l'Heptachlorure de Tricadmium et de Potassium Tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1569","1571","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107037","9.0134","","3.766","","13.9237","","90","","90","","90","","472.633","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Pb Zr S3","","- Pb S3 Zr -","- Pb S3 Zr -","- Pb4 S12 Zr4 -","4","0.5","","Lelieveld, R.; Ijdo, D.J.W.","Lead zirconium sulphide","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3348","3349","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107038","16.495","","23.843","","4.031","","90","","90","","90","","1585.35","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Eu3 Sb4 S9","","- Eu3 S9 Sb4 -","- Eu3 S9 Sb4 -","- Eu12 S36 Sb16 -","4","0.5","","Lemoine, P.; Guittard, M.; Carre, D.","Structure du sulfure d'europium et d'antimoine Eu3 Sb4 S9","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1281","1284","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107039","7.588","","7.588","","6.506","","90","","90","","120","","324.414","","","","","","","","","","","","","3","P 63 m c","P 6c -2c","186","","Cs (Cr Br3)","","- Br3 Cr Cs -","- Br3 Cr Cs -","- Br6 Cr2 Cs2 -","2","0.166667","","Li, T.I.; Stucky, G.D.","The effect of exchange coupling on the spectra of transition metal ions. The crystal structure and optical spectrum of Cs Cr Br3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1529","1532","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107040","7.29","","7.29","","27.317","","90","","90","","120","","1257.24","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Cs (Mn Cl3)","","- Cl3 Cs Mn -","- Cl3 Cs Mn -","- Cl27 Cs9 Mn9 -","9","0.25","","Li, T.I.; Stucky, G.D.; McPherson, G.L.","The crystal structure of Cs Mn Cl3 and a summary of the structures of R M X3 compounds","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1330","1335","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107041","6.2473","","7.903","","5.4471","","90","","104.995","","90","","259.779","","","","","","","","","","","","","4","P 1 n 1","P -2yac","7","","Li D3 (Se O3)2","","- D3 Li O6 Se2 -","- D3 Li O6 Se2 -","- D6 Li2 O12 Se4 -","2","1","","Liminga, R.; Tellgren, R.","A Neutron Diffraction Study of the Ferroelectric State of Deuterated Lithium Trihydrogenselenite, Li D3 (Se O3)2","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1551","1554","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107042","22.27","","5.29","","9.808","","90","","115.31","","90","","1044.55","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","((N H2)2 C S)2 I2","","- C2 H8 I2 N4 S2 -","- C2 H8 I2 N4 S2 -","- C8 H32 I8 N16 S8 -","4","0.5","","Lin, G.H.Y.; Hope, H.","The Crystal Structure of Bis(thiourea)iodine(I) Iodide","Acta Crystallographica B (24,1968-38,1982)","1972","28","","643","646","","","","","","","","","","","","","","","","","","","","","","has coordinates","165841","2020-10-21","18:00:00",""
"2107043","12.194","","12.194","","7.557","","90","","90","","90","","1123.68","","","","","","","","","","","","","9","P 42/n :1","P 4n -1n","86","","Ca7.32 K0.192 Na0.392 (Al11.448 Si12.552 O48) (C O3)1.896 Cl0.054 (S O4)0.054","","- C1.896 Al11.448 Ca7.32 Cl0.054 K0.192 Na0.392 O53.904 S0.054 Si12.552 -","- C1.896 Al11.448 Ca7.32 Cl0.054 K0.192 Na0.392 O54 S0.054 Si12.552 -","- C1.896 Al11.448 Ca7.32 Cl0.054 K0.192 Na0.392 O54 S0.054 Si12.552 -","1","0.125","","Lin, S.B.; Burley, B.J.","The crystal structure of meionite","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2024","2026","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107044","5.368","","4.696","","7.955","","90","","104.82","","90","","193.86","","","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","Te2 O5","","- O5 Te2 -","- O5 Te2 -","- O10 Te4 -","2","1","","Lindqvist, O.; Moret, J.","The crystal structure of ditellurium pentoxide, Te2 O5","Acta Crystallographica B (24,1968-38,1982)","1973","29","","643","650","","","","","","","","","","","","","","","","","","","","","","has coordinates","165844","2020-10-21","18:00:00",""
"2107045","13.512","","7.025","","16.23","","90","","100.68","","90","","1513.89","","","","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(C2 H8 N4 S2) (Cl4 H2 O2 Re) Cl (H2 O)","","- C2 H12 Cl5 N4 O3 Re S2 -","- C2 H12 Cl5 N4 O3 Re S2 -","- C8 H48 Cl20 N16 O12 Re4 S8 -","4","1","","Lis, T.","Structure of Dithiobisformamidinium trans-Aquatetrachlorooxorhenate(V) Chloride Monohydrate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","3041","3044","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107046","17.576","","8.948","","16.776","","90","","90","","90","","2638.36","","","","","","","","","","","","","7","P n a m","-P 2c 2n","62","","(C2 H8 N4 S2)2 (Cl5 (H2 O) Re) Cl3 (H2 O)2","","- C4 H22 Cl8 N8 O3 Re S4 -","- C4 H22 Cl8 N8 O3 Re S4 -","- C16 H88 Cl32 N32 O12 Re4 S16 -","4","0.5","","Lis, T.","Structure of Bis(dithiobisformamidinium) Aquapentachlororhenate(IV) Trichloride Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2782","2784","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107047","7.069","","11.445","","8.303","","90","","90","","90","","671.752","","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","U3 O8","","- O8 U3 -","- O8 U3 -","- O32 U12 -","4","0.25","","Loopstra, B.O.","The structure of beta-U3 O8","Acta Crystallographica B (24,1968-38,1982)","1970","26","","656","657","","","","","","","","","","","","","","","","","","","","","","has coordinates","165857","2020-10-21","18:00:00",""
"2107048","9.182","","8.353","","7.22","","68.21","","79.52","","66.47","","471.065","","","","","","","","","","","","","4","P -1","-P 1","2","","Sb2 (H P O3)3","","- H3 O9 P3 Sb2 -","- H3 O9 P3 Sb2 -","- H6 O18 P6 Sb4 -","2","1","","Loub, J.; Paulus, H.","The Structure of Antimony(III) Phosphite","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1106","1107","","","","","","","","","","","","","","","","","","","","","","has coordinates","165859","2020-10-21","18:00:00",""
"2107049","8.59","","9.01","","7.576","","112.58","","87.88","","101.21","","530.616","","","","","","","","","","","","","4","P -1","-P 1","2","","K2 (H2 P O3)2 (H3 P O3)","","- H7 K2 O9 P3 -","- H7 K2 O9 P3 -","- H14 K4 O18 P6 -","2","1","","Loub, J.; Paulus, H.","Structure of the 2:1 Adduct of Potassium Hydrogenphosphite and Phosphorous Acid","Acta Crystallographica B (24,1968-38,1982)","1981","37","","2058","2059","","","","","","","","","","","","","","","","","","","","","","has coordinates","165860","2020-10-21","18:00:00",""
"2107050","7.038","","9.658","","11.182","","90","","100.96","","90","","746.21","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Zn3 (O H)4 (N O3)2","","- H4 N2 O10 Zn3 -","- N2 O10 Zn3 -","- N8 O40 Zn12 -","4","1","","Louer, M.; Grandjean, D.; Weigel, D.","Etude structurale des hydroxynitrates de nickel et de zinc. II. Structure cristalline du nitrate basique de zinc (Zn (O H)2)2 Zn (N O3)2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1703","1706","","","","","","","","","","","","","","","","","","","","","","has coordinates","165861","2020-10-21","18:00:00",""
"2107051","27.18","","5.855","","14.825","","90","","124.96","","90","","1933.52","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Cd8 (O H)12 (S O4)2 (H2 O)","","- Cd8 H14 O21 S2 -","- Cd8 O21 S2 -","- Cd32 O84 S8 -","4","0.5","","Louer, D.; Labarre, J.; Auffredic, J.P.; Louer, M.","Etude structurale des hydroxysulfates de cadmium. IV. structure cristalline de Cd8 (O H)12 (S O4)2 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1079","1084","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107052","7.7184","","5.8447","","7.1624","","90","","90","","90","","323.108","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","(N D4) (N O3)","","- D4 N2 O3 -","- D4 N2 O3 -","- D16 N8 O12 -","4","0.5","","Lucas, B.W.; Ahtee, M.; Hewat, A.W.","The structure of phase III ammonium nitrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2005","2008","","","","","","","","","","","","","","","","","","","","","","has coordinates","165864","2020-10-21","18:00:00",""
"2107053","3.874","","3.874","","40.314","","90","","90","","90","","605.028","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","Sr3 Fe2 O7","","- Fe2 O7 Sr3 -","- Fe2 O7 Sr3 -","- Fe8 O28 Sr12 -","4","0.25","","Lucchini, E.; Minichelli, D.; Sloccari, G.","The crystal structure of alpha-Sr3 Fe2 O7-x","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2356","2357","","","","","","","","","","","","","","","","","","","","","","has coordinates","165865","2020-10-21","18:00:00",""
"2107054","5.448","","5.448","","8.091","","90","","90","","120","","207.973","","","","","","","","","","","","","4","P -6 m 2","P -6 2","187","","Ba Sr Fe4 O8","","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","1","0.0833333","","Lucchini, E.; Minichelli, D.; Meriani, S.","The crystal structure of beta-Ba Sr Fe4 O8","Acta Crystallographica B (24,1968-38,1982)","1973","29","","919","920","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107055","5.683","","5.683","","13.916","","90","","90","","120","","389.225","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Ba Fe O2.67 -","- Ba Fe O2.67 -","- Ba6 Fe6 O16.02 -","6","0.25","","Lucchini, E.; Meriani, S.; Minichelli, D.","An X-ray study of two phases of Ba Fe O3-x","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1217","1219","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107056","8.06","","4.65","","12.63","","90","","90","","90","","473.36","","","","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","Tl Be2 F5","","- Be2 F5 Tl -","- Be2 F5 Tl -","- Be8 F20 Tl4 -","4","1","","le Fur, Y.","Structure du pentafluorodiberyllate Tl Be2 F5","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1159","1163","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107057","7.4908","","7.5492","","10.6984","","90","","90.307","","90","","604.981","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","K2 (Te Br6)","","- Br6 K2 Te -","- Br6 K2 Te -","- Br12 K4 Te2 -","2","0.5","","Abrahams, S.C.; Ihringer, J.; Marsh, P.","Structural and thermal dependence of normal-mode condensations in K2 Te Br6","Acta Crystallographica B (39,1983-)","1989","45","","26","34","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107058","10.7456","","10.7456","","10.7456","","90","","90","","90","","1240.77","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","K2 (Te Br6)","","- Br6 K2 Te -","- Br6 K2 Te -","- Br24 K8 Te4 -","4","0.0208333","","Abrahams, S.C.; Ihringer, J.; Marsh, P.","Structural and thermal dependence of normal-mode condensations in K2 Te Br6","Acta Crystallographica B (39,1983-)","1989","45","","26","34","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107059","3.2417","","3.2417","","5.1876","","90","","90","","120","","47.211","","","","","","","","","","","","","2","P 63 m c","P 6c -2c","186","","Zn O","","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","","Albertsson, J.; Abrahams, S.C.; Kvick, A.","Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in Zn O.","Acta Crystallographica B (39,1983-)","1989","45","","34","40","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107060","8.067","","8.067","","13.203","","90","","90","","120","","744.093","","","","","","","","","","","","","3","P 63 m c","P 6c -2c","186","","K Yb3 F10","","- F10 K Yb3 -","- F10 K Yb3 -","- F40 K4 Yb12 -","4","0.333333","","Aleonard, S.; le Fur, Y.; Guitel, J.C.; Roux, M.T.","Structure cristalline de la phase beta - K Yb3 F10","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3227","3235","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107061","6.219","","6.193","","8.744","","90","","90","","90","","336.769","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Ba Pu O3","","- Ba O3 Pu -","- Ba O3 Pu -","- Ba4 O12 Pu4 -","4","0.5","","Christoph, G.G.; Larson, A.C.; Eller, P.G.; Purson, J.D.; Zahrt, J.D.; Rinehart, G.H.; Penneman, R.A.","Structure of barium plutonate by neutron powder diffraction","Acta Crystallographica B (39,1983-)","1988","44","","575","580","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107062","7.275","","11.384","","6.606","","90","","90","","90","","547.1","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Na (H2 P O4) (H2 O)2","","- H6 Na O6 P -","- H6 Na O6 P -","- H24 Na4 O24 P4 -","4","1","","Bartl, H.; Catti, M.; Ferraris, G.","Hydrogen bonding in the cristalline state. The crystal structure of Na H2 P O4 (H2 O) by X-ray and neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1976","32","","987","994","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107063","14.765","","7.383","","6.076","","90","","90","","110.95","","618.559","","","","","","","","","","","","","3","P 1 1 21/a","-P 2ac","14","","Sm3 Re O8","","- O8 Re Sm3 -","- O8 Re Sm3 -","- O32 Re4 Sm12 -","4","1","","Besse, J.P.; Bolte, M.; Baud, G.; Chevalier, R.","Structure cristalline d'oxydes doubles de rhenium. I. Sm3 Re O8","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3045","3048","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107064","10.47","","3.641","","4.297","","90","","90","","90","","163.807","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ge S -","- Ge S -","- Ge4 S4 -","4","0.5","","Bissert, G.; Hesse, K.F.","Verfeinerung der Struktur von Germanium(II)-sulfid, Ge S","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1322","1323","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107065","18.84","","3.787","","12.33","","90","","102.67","","90","","858.288","","","","","","","","","","","","","2","P 1 2/m 1","-P 2y","10","","W17 O47","","- O47 W17 -","- O47 W17 -","- O47 W17 -","1","0.25","","Dobson, M.M.; Tilley, R.J.D.","A new pseudo-binary tungsten oxide, W17 O47","Acta Crystallographica B (39,1983-)","1988","44","","474","480","","","","","","","","","","","","","","","","","","","","","","has coordinates","166142","2020-10-21","18:00:00",""
"2107066","3.875","","3.875","","27.39","","90","","90","","120","","356.177","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","Th3 N4","","- N4 Th3 -","- N4 Th3 -","- N12 Th9 -","3","0.0833333","","Bowman, A.L.; Arnold, G.P.","The crystal structure of Th3 N4","Acta Crystallographica B (24,1968-38,1982)","1971","27","","243","243","","","","","","","","","","","","","","","","","","","","","","has coordinates","166240","2020-10-21","18:00:00",""
"2107067","14.967","","14.98","","8.812","","90","","106.98","","90","","1889.57","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Tl4 (Ge4 S10)","","- Ge4 S10 Tl4 -","- Ge4 S10 Tl4 -","- Ge16 S40 Tl16 -","4","0.5","","Eulenberger, G.","Kristallstruktur des Thallium(I)thiogermanats Tl4 Ge4 S10","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3059","3063","","","","","","","","","","","","","","","","","","","","","","has coordinates","166358","2020-10-21","18:00:00",""
"2107068","8.207","","4.935","","15.279","","90","","134.92","","90","","438.185","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Cu Te2 Cl","","- Cl Cu Te2 -","- Cl Cu Te2 -","- Cl4 Cu4 Te8 -","4","1","","Fenner, J.","Crystal structure of Cu Te2 Cl","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3084","3086","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107069","15.7968","","12.64","","3.6016","","90","","90","","90","","719.137","","","","","","","","","","","","","2","P n n m","-P 2 2n","58","","Zr2 Se","","- Se Zr2 -","- Se Zr2 -","- Se12 Zr24 -","12","1.5","","Franzen, H.F.; Norrby, L.J.","The crystal structure of Zr2 Se","Acta Crystallographica B (24,1968-38,1982)","1968","24","","601","603","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107070","6.126","","4.365","","10.136","","90","","90","","90","","271.037","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Sn Cl F","","- Cl F Sn -","- Cl F Sn -","- Cl4 F4 Sn4 -","4","0.5","","Geneys, C.; Vilminot, S.; le Cot, L.","Etude structurale de chlorofluorure d'etain(II), Sn Cl F","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3199","3202","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107071","5.719","","3.697","","6.084","","90","","90","","90","","128.635","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ge Pt -","- Ge Pt -","- Ge4 Pt4 -","4","0.5","","Graeber, E.J.; Morosin, B.; Baughman, R.J.","Crystal structure and linear thermal expansitivities of platinum silicide and platinum germanide","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1991","1994","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107072","16.453","","5.405","","13.086","","90","","98.99","","90","","1149.42","","","","","","","","","","","","","3","P 1 n 1","P -2yac","7","","Li (P O3)","","- Li O3 P -","- Li O3 P -","- Li20 O60 P20 -","20","10","","Guitel, J.C.; Tordjman, I.","Structure cristalline du polyphosphate de lithium, Li P O3","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2960","2966","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107073","6.424","","12.547","","9.351","","90","","105.62","","90","","725.873","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(N H4)2 Cu (Se O4)2 (H2 O)6","","- Cu H20 N2 O14 Se2 -","- Cu H20 N2 O14 Se2 -","- Cu2 H40 N4 O28 Se4 -","2","0.5","","Monge, A.; Gutierrez-Puebla, E.","Diammonium Copper Bis(selenate) Hexahydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","427","429","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107074","8.227","","12.199","","5.4193","","90","","79.741","","90","","535.192","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","Mn (S O3)","","- Mn O3 S -","- Mn O3 S -","- Mn8 O24 S8 -","8","2","","Magnusson, A.; Johansson, L.G.; Lindqvist, O.","The structure of manganese(II) sulfite","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1108","1110","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107075","12.422","","16.53","","7.073","","89.96","","108.76","","123.97","","1110.45","","","","","","","","","","","","","4","P -1","-P 1","2","","Na5 P3 O8 (H2 O)14","","- H28 Na5 O22 P3 -","- H28 Na5 O22 P3 -","- H56 Na10 O44 P6 -","2","1","","Mootz, D.; Altenburg, H.","Die Kristallstruktur von Na5 P3 O8 (H2 O)14, Pentanatrium-triphosphat(IV,III,IV)-14-Wasser","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1077","1089","","","","","","","","","","","","","","","","","","","","","","has coordinates","166777","2020-10-21","18:00:00",""
"2107076","6.593","","6.972","","7.512","","86.54","","73.14","","90.75","","329.686","","","","","","","","","","","","","5","P -1","-P 1","2","","(N H4)2 (P O2 S (N H2))","","- H10 N3 O2 P S -","- H10 N3 O2 P S -","- H20 N6 O4 P2 S2 -","2","1","","Mootz, D.; Goldmann, J.","Die Kristallstruktur von Diammonium-amidothiophosphat","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1256","1262","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107077","5.562","","7.334","","8.746","","90","","90.3","","90","","356.759","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","B F3 (H2 O)2","","- B F3 H4 O2 -","- B F3 H4 O2 -","- B4 F12 H16 O8 -","4","1","","Mootz, D.; Steffen, M.","The Structure of Boron Trifluoride Dihydrate, a Redetermination","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1110","1112","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107078","9.435","","10.65","","8.583","","108.75","","120.85","","91.75","","680.577","","","","","","","","","","","","","4","P -1","-P 1","2","","((Sn Cl3 P O Cl3) (P O2 Cl2))2","","- Cl16 O6 P4 Sn2 -","- Cl16 O6 P4 Sn2 -","- Cl16 O6 P4 Sn2 -","1","0.5","","Moras, D.; Mitschler, A.; Weiss, R.","Etude Structure du Dioxychlorure de Phosphore-hexachloro dietain(IV)-di-mue-dichlorophosphate. I. Structure Cristalline","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1720","1726","","","","","","","","","","","","","","","","","","","","","","has coordinates","166789","2020-10-21","18:00:00",""
"2107079","9.481","","9.738","","3.583","","90","","90","","90","","330.804","","","","","","","","","","","","","3","B b m m","-B 2 2b","63","","Al2 Ti O5","","- Al2 O5 Ti -","- Al2.001 O5 Ti0.999 -","- Al8.004 O20 Ti3.996 -","4","0.25","","Morosin, B.; Lynch, R.W.","Structure studies on Al2 Ti O5 at room temperature and at 600C","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1040","1046","","","","","","","","","","","","","","","","","","","","","","has coordinates","209183","2020-10-21","18:00:00",""
"2107080","14.829","","22.98","","6.383","","90","","90","","90","","2175.14","","","","","","","","","","","","","4","F d d 2","F 2 -2d","43","","Ca (I O3)2 (H2 O)6","","- Ca H12 I2 O12 -","- Ca I2 O12 -","- Ca8 I16 O96 -","8","0.5","","Morosin, B.; Bergman, J.G.; Crane, G.R.","Crystal structure, linear and nonlinear optical properties of Ca (I O3)2 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1067","1072","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107081","7.484","","10.277","","5.476","","101.06","","101.53","","68.77","","381.366","","","","","","","","","","","","","4","P -1","-P 1","2","","Ni (N O3)2 (H2 O)4","","- H8 N2 Ni O10 -","- H8 N2 Ni O10 -","- H16 N4 Ni2 O20 -","2","1","","Morosin, B.; Haseda, T.","Crystal structure of the beta-form of Ni (N O3)2 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2856","2858","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107082","8.486","","8.486","","7.465","","90","","90","","90","","537.571","","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","Th Cl4","","- Cl4 Th -","- Cl4 Th -","- Cl16 Th4 -","4","0.125","","Mucker, K.F.; Smith, G.S.; Johnson, Q.; Elson, R.E.","Refinement of the crystal structure of Th Cl4","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2362","2365","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107083","9.32","","14.61","","7.121","","90","","106.5","","90","","929.703","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Cs Tl (S O4)2 (H2 O)2","","- Cs H4 O10 S2 Tl -","- Cs O10 S2 Tl -","- Cs4 O40 S8 Tl4 -","4","0.5","","Manoli, J.M.; Herpin, P.; Dereigne, A.","Etude Cristallochimique d'hydrates Intermediaires de la serie des aluns. Cas du dihydrate Cs Tl(III) (S O4)2 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","806","810","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107084","5.482","","5.578","","7.786","","90","","90","","90","","238.085","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Pr (Fe O3)","","- Fe O3 Pr -","- Fe O3 Pr -","- Fe4 O12 Pr4 -","4","0.5","","Marezio, M.; Remeika, J.P.; Dernier, P.D.","The crystal chemistry of the rare earth orthoferrites","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2008","2022","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107085","5.372","","5.606","","7.685","","90","","90","","90","","231.437","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Eu (Fe O3)","","- Eu Fe O3 -","- Eu Fe O3 -","- Eu4 Fe4 O12 -","4","0.5","","Marezio, M.; Remeika, J.P.; Dernier, P.D.","The crystal chemistry of the rare earth orthoferrites","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2008","2022","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107086","5.278","","5.591","","7.602","","90","","90","","90","","224.33","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Ho Fe O3","","- Fe Ho O3 -","- Fe Ho O3 -","- Fe4 Ho4 O12 -","4","0.5","","Marezio, M.; Remeika, J.P.; Dernier, P.D.","The Crystal Chemistry of the Rare Earth Orthoferrites","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2008","2022","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107087","5.263","","5.582","","7.591","","90","","90","","90","","223.009","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","","","- Er Fe O3 -","- Er Fe O3 -","- Er4 Fe4 O12 -","4","0.5","","Marezio, M.; Remeika, J.P.; Dernier, P.D.","The Crystal Chemistry of the Rare Earth Orthoferrites","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2008","2022","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107088","5.251","","5.576","","7.584","","90","","90","","90","","222.056","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Tm Fe O3","","- Fe O3 Tm -","- Fe O3 Tm -","- Fe4 O12 Tm4 -","4","0.5","","Marezio, M.; Remeika, J.P.; Dernier, P.D.","The Crystal Chemistry of the Rare Earth Orthoferrites","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2008","2022","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107089","5.233","","5.557","","7.57","","90","","90","","90","","220.134","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Yb Fe O3","","- Fe O3 Yb -","- Fe O3 Yb -","- Fe4 O12 Yb4 -","4","0.5","","Marezio, M.; Dernier, P.D.; Remeika, J.P.","The Crystal Chemistry of the Rare Earth Orthoferrites","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2008","2022","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107090","5.213","","5.547","","7.565","","90","","90","","90","","218.753","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Lu Fe O3","","- Fe Lu O3 -","- Fe Lu O3 -","- Fe4 Lu4 O12 -","4","0.5","","Marezio, M.; Remeika, J.P.; Dernier, P.D.","The Crystal Chemistry of the Rare Earth Orthoferrites","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2008","2022","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107091","10.268","","10.268","","10.268","","90","","90","","90","","1082.57","","","","","","","","","","","","","6","F m -3 m","-F 4 2 3","225","","Zn3 (Co (C N)6)2 (H2 O)12","","- C12 H24 Co2 N12 O12 Zn3 -","- C12 Co2 N12 O12.008 Zn3 -","- C12 Co2 N12 O12.008 Zn3 -","1","0.00520833","","Mullica, D.F.; Reeves, W.L.; Beall, G.W.; Milligan, W.O.","Crystal structure of Zn3 (Co (C N)6)2 (H2 O)12","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3558","3561","","","","","","","","","","","","","","","","","","","","","","has coordinates","166835","2020-10-21","18:00:00",""
"2107092","6.489","","6.489","","3.8061","","90","","90","","120","","138.793","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Ce (O H)3","","- Ce H3 O3 -","- Ce O3 -","- Ce2 O6 -","2","0.166667","","Mullica, D.F.; Oliver, J.D.; Milligan, W.O.","Cerium Trihydroxide","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2668","2670","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107093","7.07","","14.1","","8.17","","90","","103.9","","90","","790.593","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","K0.5 (K0.05 Rb0.45) (H S O4)","","- H K0.55 O4 Rb0.45 S -","- K0.55 O4 Rb0.45 S -","- K4.4 O32 Rb3.6 S8 -","8","2","","Mumme, W.G.","Alkali metal ordering and hydrogen bonding in the system K H S O4 - Rb H S O4: The crystal structures of Kx Rb1-x H S O4 (x=0.3-0.55) and Rb H S O4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1076","1083","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107094","14.29","","4.61","","14.76","","90","","120.4","","90","","838.659","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Rb (H S O4)","","- H O4 Rb S -","- O4 Rb S -","- O32 Rb8 S8 -","8","2","","Mumme, W.G.","Alkali metal ordering and hydrogen bonding in the system K H S O4 - Rb H S O4: The crystal structures of Kx Rb1-x H S O4 (x=0.3-0.55) and Rb H S O4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1076","1083","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107097","9.72","","9.72","","9.72","","90","","90","","90","","918.33","","","","","","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","Ca Na (H2 P O2)3","","- Ca H6 Na O6 P3 -","- Ca Na O6 P3 -","- Ca4 Na4 O24 P12 -","4","0.333333","","Matsuzaki, T.; Iitaka, Y.","The Crystal Structure of Calcium Sodium Hypophosphite, Ca Na (H2 P O2)3","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1933","1938","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107098","7.893","","7.641","","12.702","","90","","90","","101.39","","750.976","","","","","","","","","","","","","3","P 1 1 21/a","-P 2ac","14","","La2 Ge S5","","- Ge La2 S5 -","- Ge La2 S5 -","- Ge4 La8 S20 -","4","1","","Mazurier, A.; Etienne, J.","Structure cristalline de La Ge S5","Acta Crystallographica B (24,1968-38,1982)","1973","29","","817","821","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107099","9.912","","6.314","","4.08","","90","","90","","90","","255.344","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Y F Se","","- F Se Y -","- F Se Y -","- F4 Se4 Y4 -","4","0.5","","Nguyen, H.D.","Structure cristalline du fluoroseleniure d'yttrium orthorhombique Y Se F1O","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2095","2097","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107100","5.949","","9.277","","5.465","","101.06","","90.65","","117.29","","261.349","","","","","","","","","","","","","5","P -1","-P 1","2","","Ag Na S O3 (H2 O)2","","- Ag H4 Na O5 S -","- Ag Na O5 S -","- Ag2 Na2 O10 S2 -","2","1","","Niinisto, L.; Larsson, L.O.","The crystal structure of silver sodium sulphite dihydrate Ag Na S O3 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","623","626","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107101","5.862","","9.251","","7.145","","90","","90","","90","","387.469","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","Na2 (Cr O4)","","- Cr Na2 O4 -","- Cr Na2 O4 -","- Cr4 Na8 O16 -","4","0.25","","Nimmo, J.K.","Sodium chromate(VI) at 296 K (neutron)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","431","433","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107102","5.87","","3.58","","4.27","","90","","109.3","","90","","84.689","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Yb O (O H)","","- H O2 Yb -","- H O2 Yb -","- H2 O4 Yb2 -","2","0.5","","Norlund Christensen, A.; Lebech, B.","Magnetic transition temperature of terbium hydroxide oxide. structure of ytterbium hydroxide oxide","Acta Crystallographica B (24,1968-38,1982)","1981","37","","425","427","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107103","8.627","","3.512","","9.863","","90","","90","","90","","298.829","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Na2 (B O2 (O H))","","- B H Na2 O3 -","- B H Na2 O3 -","- B4 H4 Na8 O12 -","4","0.5","","Menchetti, S.; Sabelli, C.","Structure of Hydrated Sodium Borate Na2 (B O2 (O H))","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1282","1285","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107104","7.488","","9.03","","7.869","","90","","113.63","","90","","487.462","","","","","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","Mg (N C S)2 (H2 O)4","","- C2 H8 Mg N2 O4 S2 -","- C2 H8 Mg N2 O4 S2 -","- C4 H16 Mg2 N4 O8 S4 -","2","0.5","","Mereiter, K.; Preisinger, A.","Structure of Magnesium Isothiocyanate Tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1263","1265","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107105","10.095","","9.436","","12.423","","90","","98.73","","90","","1169.66","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","(Co H P2 O7 (N H3)5) (H2 O)","","- Co H18 N5 O8 P2 -","- Co H15 N5 O8 P2 -","- Co4 H60 N20 O32 P8 -","4","1","","Merritt, E.A.; Sundaralingam, M.","Structures of Unidentate (Co H P2 O7 (N H3)5) (H2 O) (Pentaamminepyrophosphatocobalt(III) Monohydrate) and Bidentate (Co H P2 O7 (N H3 4) (H2 O)2 (Tetraamminepyrophosphatocobalt(III)Dihydrate)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2576","2584","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107106","7.358","","13.881","","11.216","","90","","92","","90","","1144.86","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Co H P2 O7 (N H3)4) (H2 O)2","","- Co H17 N4 O9 P2 -","- Co H17 N4 O9 P2 -","- Co4 H68 N16 O36 P8 -","4","1","","Merritt, E.A.; Sundaralingam, M.","Structures of Unidentate (Co H P2 O7 (N H3)5) (H2 O) (Pentaamminepyrophosphatocobalt(III) Monohydrate) and Bidentate (Co H P2 O7 (N H3)4) (H2 O)2 (Tetraamminepyrophosphatocobalt(III)Dihydrate)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2576","2584","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107107","8.162","","10.229","","7.585","","90","","99.44","","90","","624.689","","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","(Co H2 P3 O10 (N H3)4) (H2 O)","","- Co H16 N4 O11 P3 -","- Co H16 N4 O11 P3 -","- Co2 H32 N8 O22 P6 -","2","1","","Merritt, E.A.; Sundaralingam, M.","Structures of Unidentate (Co H P2 O7 (N H3)5) (H2 O) (Pentaamminepyrophosphatocobalt(III) Monohydrate) and Bidentate (Co H P2 O7 (N H3)4) (H2 O)2 (Tetraamminepyrophosphatocobalt(III)Dihydrate)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2576","2584","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107108","7.234","","14.106","","12.113","","90","","92.909","","90","","1234.45","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(Co (N H3)4) (H2 P3 O10) (H2 O)","","- Co H16 N4 O11 P3 -","- Co H16 N4 O11 P3 -","- Co4 H64 N16 O44 P12 -","4","1","","Merritt, E.A.; Cornelius, R.D.; Sundaralingam, M.","Structure of alpha,gamma-bidentate tetraammine (dihydrogentriphosphato)cobalt(III) monohydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","657","659","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107109","10.245","","10.245","","10.245","","90","","90","","90","","1075.31","","","","","","","","","","","","","5","F m -3","-F 2 2 3","202","","K1.64 Na1.36 (Co (N O2)6)","","- Co K1.64 N6 Na1.36 O12 -","- Co K1.644 N6 Na1.356 O12 -","- Co4 K6.576 N24 Na5.424 O48 -","4","0.0416667","","Ohba, S.; Toriumi, K.; Sato, S.; Saito, Y.","Electron-Density Distribution in Crystals of K2 Na (Co (N O2)6)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3535","3542","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107110","13.16","","13.16","","13.16","","90","","90","","90","","2279.12","","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","Ba3 (Al (O H)6)2","","- Al2 Ba3 H12 O12 -","- Al2 Ba3 H12 O12 -","- Al16 Ba24 H96 O96 -","8","0.0833333","","Moinuddin Ahmed, A.H.; Dent Glasser, L.S.","Barium aluminate hydrates. I. A barium analogue of hydrogarnet.","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2169","2170","","","","","","","","","","","","","","","","","","","","","","has coordinates","199471","2020-10-21","18:00:00",""
"2107111","7.579","","7.579","","5.375","","90","","90","","90","","308.747","","","","","","","","","","","","","4","P 4/n :2","-P 4a","85","","Cs (Al (N H2)4)","","- Al Cs H8 N4 -","- Al Cs H8 N4 -","- Al2 Cs2 H16 N8 -","2","0.25","","Molinie, P.; Brec, R.; Rouxel, J.; Herpin, P.","Structures des amidoaluminates alcalins M Al (N H2)4, (M=Na,K,Cs). Structure de l'amidogallate de sodium Na Ga (N H2)4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","925","934","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107112","10","","5.8","","10.14","","90","","90","","90","","588.12","","","","","","","","","","","","","4","C 2 2 21","C 2c 2","20","","K (Al (N H2)4)","","- Al H8 K N4 -","- Al H8 K N4 -","- Al4 H32 K4 N16 -","4","0.5","","Molinie, P.; Brec, R.; Rouxel, J.; Herpin, P.","Structures des amidoaluminates alcalins M Al (N H2)4, (M= Na, K, Cs). Structure de l'amidogallate de sodium Na Ga (N H2)4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","925","934","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107113","7.324","","6.05","","13.18","","90","","94.25","","90","","582.403","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Na (Al (N H2)4)","","- Al H8 N4 Na -","- Al H8 N4 Na -","- Al4 H32 N16 Na4 -","4","1","","Molinie, P.; Brec, R.; Herpin, P.; Rouxel, J.","Structures des amidoaluminates alcalins M Al (N H2)4, (M= Na, K, Cs). Structure de l'amidogallate de sodium Na Ga (N H2)4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","925","934","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107114","7.423","","6.107","","12.85","","90","","90.25","","90","","582.514","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Na Ga (N H2)4","","- Ga H8 N4 Na -","- Ga H8 N4 Na -","- Ga4 H32 N16 Na4 -","4","1","","Molinie, P.; Herpin, P.; Brec, R.; Rouxel, J.","Structures des amidoaluminates alcalins M Al (N H2)4, (M=Na,K,Cs). Structure de l'amidogallate de sodium Na Ga (N H2)4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","925","934","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107115","5.16","","5.16","","13.811","","90","","90","","120","","318.46","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","","","- Ba Fe4 O7 -","- Ba Fe4 O7 -","- Ba2 Fe8 O14 -","2","0.166667","","Okamoto, S.; Okamoto, S.I.; Ito, T.","The crystal structure of barium diferrite","Acta Crystallographica B (24,1968-38,1982)","1973","29","","832","838","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107116","14.289","","12.777","","6.038","","90","","90","","90","","1102.36","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","N3 P3 Cl5 F","","- Cl5 F N3 P3 -","- Cl5 F N3 P3 -","- Cl20 F4 N12 P12 -","4","0.5","","Olthof, R.","The Crystal Structure of Compounds with (P-N)n rings. VI. Fluoropentachlorocyclotriphosphazene","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2040","2045","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107117","3.625","","8.794","","12.456","","90","","106.17","","90","","381.367","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C H6 N4 O -","- C H6 N4 O -","- C4 H24 N16 O4 -","4","1","","Ottersen, T.; Hope, H.","The Structure and Electron Deformation Density Distribution of Carbonohydrazide (Carbohydrazide) at 85 K","Acta Crystallographica B (24,1968-38,1982)","1979","35","","373","378","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107118","7.82","","10.36","","9.54","","89.5","","110.1","","113.4","","658.758","","","","","","","","","","","","","3","A -1","-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)","2","","Na2 (Cr2 O7)","","- Cr2 Na2 O7 -","- Cr2 Na2 O7 -","- Cr8 Na8 O28 -","4","1","","Panagiotopoulos, N.C.; Brown, I.D.","The crystal structure of alpha Na Cr2 O7 and the alpha-beta phase transition","Acta Crystallographica B (24,1968-38,1982)","1973","29","","890","894","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107119","7.692","","6.555","","6.299","","90","","90","","90","","317.602","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Cu2 Cd Ge S4","","- Cd Cu2 Ge S4 -","- Cd Cu2 Ge S4 -","- Cd2 Cu4 Ge2 S8 -","2","0.5","","Parthe, E.; Yvon, K.; Deitch, R.H.","The Crystal Structure of Cu2 Cd Ge S4 and Other Quaternary Normal Tetrahedral Structure Compounds","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1164","1174","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107120","8.409","","7.242","","8.089","","90","","90","","90","","492.604","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Cs (Os O3 N)","","- Cs N O3 Os -","- Cs N O3 Os -","- Cs4 N4 O12 Os4 -","4","0.5","","Pastuszak, R.; l'Haridon, P.; Marchand, R.; Laurent, Y.","Structure du nitrurotrioxoosmate(VIII) de cesium, Cs Os O3 N; Comparaison avec Ba S O4","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1427","1430","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107121","4.882","","4.882","","4.882","","90","","90","","90","","116.357","","","","","","","","","","","","","3","R 3 :R","P 3*","146","","","","- Ag3 I S -","- Ag3 I S -","- Ag3 I S -","1","0.333333","","Perenthaler, E.; Beyeler, H.U.; Schulz, H.","Structures and phase transition of beta- and gamma-Ag3 I S","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1017","1023","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107122","7.408","","14.198","","7.148","","90","","90","","90","","751.818","","","","","","","","","","","","","5","P b a m","-P 2 2ab","55","","Na4.26 Nb3.94 Si8 O24.12 O2.8 (O H)1.2 (H2 O)8","","- H17.2 Na4.26 Nb3.94 O36.12 Si8 -","- Na4.264 Nb3.944 O36 Si8 -","- Na4.264 Nb3.944 O36 Si8 -","1","0.125","","Perrault, G.; Boucher, C.; Rossi, G.; Vicat, J.; Cannillo, E.","Structure cristalline du Nenadkevichite (Na,K)2-x (Nb,Ti) (O, O H) Su2 O6 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1432","1438","","","","","","","","","","","","","","","","","","","","","","has coordinates","167031","2020-10-21","18:00:00",""
"2107123","7.4061","","17.8298","","9.3628","","90","","91.287","","90","","1236.04","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ag7 I2 F5 (H2 O)2.5","","- Ag7 F5 H5 I2 O2.5 -","- Ag7 F5 H4 I2 O2.5 -","- Ag28 F20 H16 I8 O10 -","4","1","","Persson, K.; Holmberg, B.","The Structure of Silver Fluoride Iodide Hydrate Ag7 I2 F5 (H2 O)2.5","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1065","1070","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107124","9.545","","5.564","","5.552","","90","","90","","90","","294.858","","","","","","","","","","","","","2","I b a m","-I 2 2c","72","","Si S2","","- S2 Si -","- S2 Si -","- S8 Si4 -","4","0.25","","Peters, J.; Krebs, B.","Silicon disulphide and silicon diselenide: A reinvestigation","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1270","1272","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107125","9.669","","5.998","","5.851","","90","","90","","90","","339.327","","","","","","","","","","","","","2","I b a m","-I 2 2c","72","","Si Se2","","- Se2 Si -","- Se2 Si -","- Se8 Si4 -","4","0.25","","Peters, J.; Krebs, B.","Silicon disulphide and silicon diselenide: A reinvestigation","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1270","1272","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107126","6.759","","17.066","","6.418","","90","","95.42","","90","","737.001","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","K2 C S3 (H2 O)","","- C H2 K2 O S3 -","- C H2 K2 O S3 -","- C4 H8 K8 O4 S12 -","4","1","","Philippot, E.; Lindqvist, O.","The Crystal Structure of Potassium Trithiocarbonate Monohydrate, K2 C S3 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1970","26","","877","881","","","","","","","","","","","","","","","","","","","","","","has coordinates","189208","2020-10-21","18:00:00",""
"2107127","20.168","","9.847","","19.719","","90","","110.71","","90","","3663.03","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","Al (U O2)2 (P O4)2 (O H) (H2 O)8","","- Al H17 O21 P2 U2 -","- Al O21 P2 U2 -","- Al8 O168 P16 U16 -","8","2","","Piret, P.; Declercq, J.P.; Wauters-Stoop, D.","Structure of threadgoldite","Acta Crystallographica B (24,1968-38,1982)","1979","35","","3017","3020","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107128","8.868","","12.126","","8.452","","90","","90","","90","","908.872","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Ni Te2 O5","","- Ni O5 Te2 -","- Ni O5 Te2 -","- Ni8 O40 Te16 -","8","1","","Platte, C.; Troemel, M.","Nickelditellurat(IV): Sauerstoffkoordinationszahl Fuenf am vierwertigen Tellur","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1276","1278","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107129","10.118","","15.187","","6.626","","90","","100.4","","90","","1001.44","","","","","","","","","","","","","5","I 1 2/m 1","-I 2y","12","","Ca7 (Si6 O18) (C O3) (H2 O)2","","- C H4 Ca7 O23 Si6 -","- C Ca7 O23 Si6 -","- C2 Ca14 O46 Si12 -","2","0.25","","Pluth, J.J.; Smith, J.V.","The crystal structure of scawtite, Ca7 Si6 O18 C O3 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","73","80","","","","","","","","","","","","","","","","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2107130","10.026","","2.8782","","9.729","","90","","91.03","","90","","280.703","","","","","","","","","","","","","7","I 1 2/m 1","-I 2y","12","","(Ba.68 Pb.30) (Mn.8125 Fe.1625 Al.025)8 O16 (H2 O).5","","- Al0.2 Ba0.68 Fe1.3 H Mn6.5 O16.5 Pb0.3 -","- Al0.2 Ba0.68 Fe1.3 Mn6.5 O16.5 Pb0.3 -","- Al0.2 Ba0.68 Fe1.3 Mn6.5 O16.5 Pb0.3 -","1","0.125","","Post, J.E.; Buseck, P.R.; von Dreele, R.B.","Symmetry and Cation Displacements in Hollandites: Structure Refinements of Hollandite, Cryptomelane and Priderite","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1056","1065","","","","","","","","","","","","","","","","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2107131","7.873","","12.858","","7.39","","90","","90","","90","","748.097","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","S6 (N H)2","","- H2 N2 S6 -","- H2 N2 S6 -","- H8 N8 S24 -","4","0.5","","Postma, H.J.; van Bolhuis, F.; Vos, A.","The N-S bond lengths in the isomers S6 (N H)2. Refinement of the crystal structure of S6 (N H)2 -II","Acta Crystallographica B (24,1968-38,1982)","1973","29","","915","917","","","","","","","","","","","","","","","","","","","","","","has coordinates","167076","2020-10-21","18:00:00",""
"2107132","20.159","","20.159","","20.159","","27.808","","27.808","","27.808","","1574.32","","","","","","","","","","","","","3","R -3 c :R","-P 3* 2n","167","","In2 (Mo15 Se19)","","- In2 Mo15 Se19 -","- In2 Mo15 Se19 -","- In4 Mo30 Se38 -","2","0.166667","","Potel, M.; Chevrel, R.; Sergent, M.","In2 Mo15 Se19. Nouvel exemple de structure a motifs Mo6 Se8 et Mo9 Ye11","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1007","1010","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107133","7.156","","3.636","","21.52","","90","","90","","90","","559.934","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Hg2 V2 O7","","- Hg2 O7 V2 -","- Hg2 O7 V2 -","- Hg8 O28 V8 -","4","0.5","","Quarton, M.; Angenault, J.; Rimsky, A.","Structure cristalline de alpha-Hg2 V2 O7","Acta Crystallographica B (24,1968-38,1982)","1973","29","","567","573","","","","","","","","","","","","","","","","","","","","","","has coordinates","167102","2020-10-21","18:00:00",""
"2107134","6.69","","13.86","","10","","90","","113.2","","90","","852.254","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- As4 Se4 -","- As4 Se4 -","- As16 Se16 -","4","1","","Renninger, A.L.; Averbach, B.L.","Crystalline structures of As2 Se and As4 Se4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1583","1589","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107135","4.3","","9.94","","12.84","","90","","109.1","","90","","518.595","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- As2 Se3 -","- As2 Se3 -","- As8 Se12 -","4","1","","Renninger, A.L.; Averbach, B.L.","Crystalline structures of As2 Se and As4 Se4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1583","1589","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107136","26.69","","10.353","","8.34","","90","","90","","90","","2304.52","","","","","","","","","","","","","4","P n c 2","P 2 -2bc","30","","K3 (Co (C N)6)","","- C6 Co K3 N6 -","- C6 Co K3 N6 -","- C48 Co8 K24 N48 -","8","2","","Reynhardt, E.C.; Boeyens, J.C.A.","Crystal structure of the four-layer orthorhombic polytype of potassium hexacyanocobaltate(III)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","524","529","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107137","3.356","","3.356","","6.104","","90","","90","","120","","59.537","","","","","","","","","","","","","2","P -3 m 1","-P 3 2""","164","","V1.005 Se2","","- Se2 V1.005 -","- Se2 V1.005 -","- Se2 V1.005 -","1","0.0833333","","Rigoult, J.; Guidi-Morosini, C.; Tomas, A.; Molinie, P.","An Accurate Refinement of 1T-V Se2 at Room Temperature","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1557","1559","","","","","","","","","","","","","","","","","","","","","","has coordinates","167139","2020-10-21","18:00:00",""
"2107138","12.477","","7.259","","14.382","","90","","93.99","","90","","1299.43","","","","","","","","","","","","","4","C 1 c 1","C -2yc","9","","Cr (O H) S O4 (H2 O)","","- Cr H3 O6 S -","- Cr O6 S -","- Cr12 O72 S12 -","12","3","","Riou, A.; Bonnin, A.","Structure de l'Hydroxysulfate de Chrome monohydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1031","1035","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107139","6.853","","7.28","","10.703","","80.5","","88.7","","85.71","","525.143","","","","","","","","","","","","","5","P -1","-P 1","2","","K Bi Cr O4 Cr2 O7 H2 O","","- Bi Cr3 H2 K O12 -","- Bi Cr3 K O12 -","- Bi2 Cr6 K2 O24 -","2","1","","Riou, A.; Gerault, Y.; Cudennec, Y.","Etude par Diffraction X de la Structure du Chromate Dichromate de Bismuth et de Potassium Monohydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1693","1696","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107140","13.166","","12.609","","18.35","","69.53","","73.51","","63.16","","2517.41","","","","","","","","","","","","","5","P -1","-P 1","2","","Na9 (Si W9 O34 H) (H2 O)22","","- H45 Na9 O56 Si W9 -","- Na9 O56 Si W9 -","- Na18 O112 Si2 W18 -","2","1","","Robert, F.; Teze, A.","Structure of Sodium beta-Hydrogenenneatungstosilicate Hydrate Na9 (beta-Si W9 O34 H) (H2 O)23","Acta Crystallographica B (24,1968-38,1982)","1981","37","","318","322","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107141","15.649","","7.087","","8.689","","90","","118.11","","90","","849.981","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Cs (U2 F9)","","- Cs F9 U2 -","- Cs F9 U2 -","- Cs4 F36 U8 -","4","0.5","","Rosenzweig, A.; Cromer, D.T.; Ryan, R.R.","The crystal structure of cesium nonafluorodiuranate(IV), Cs U2 F9","Acta Crystallographica B (24,1968-38,1982)","1973","29","","460","462","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107142","10.4281","","10.4281","","10.4281","","90","","90","","90","","1134.01","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","D Ta W O6","","- D O6 Ta W -","- D1.002 O6 Ta W -","- D8.016 O48 Ta8 W8 -","8","0.0416667","","Rotella, F.J.; Jorgensen, J.D.; Biefeld, R.M.; Morosin, B.","Location of deuterium sites in the defect pyrochlore D Ta W O6 from neutron powder diffraction data","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1697","1703","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107143","6.751","","9.963","","10.997","","90","","90","","90","","739.661","","","","","","","","","","","","","2","P m c n","-P 2n 2a","62","","","","- Cs I3 -","- Cs I3 -","- Cs4 I12 -","4","0.5","","Runsink, J.; Swen-Walstra, S.; Migchelsen, T.","Refinement of the crystal structures of (C6 H5)4 As I3 and Cs I3 at 20 C and at -160 C","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1331","1335","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107144","6.024","","15.488","","6.214","","90","","90","","90","","579.764","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Cs I O F4","","- Cs F4 I O -","- Cs F4 I O -","- Cs4 F16 I4 O4 -","4","0.5","","Ryan, R.R.; Asprey, L.B.","The crystal structure of Cs I O F4","Acta Crystallographica B (24,1968-38,1982)","1972","28","","979","981","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107145","4.062","","4.062","","16.693","","90","","90","","120","","238.531","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Y F S","","- F S Y -","- F S Y -","- F4 S4 Y4 -","4","0.166667","","Rysanek, N.; Loye, O.","Structure cristalline de Y S F (beta)","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1567","1569","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107146","29.346","","7.156","","6.837","","90","","90","","94.65","","1431.04","","","","","","","","","","","","","3","B 1 1 2/b","-B 2b","15","","Nd4 Br6 S3","","- Br6 Nd4 S3 -","- Br6 Nd4 S3 -","- Br24 Nd16 S12 -","4","0.5","","Rysanek, N.; Mazurier, A.; Laruelle, P.; Dagron, C.","Structure du Bromure Sulfure de Neodyme Nd4 Br6 S3","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2930","2932","","","","","","","","","","","","","","","","","","","","","","has coordinates","209179","2020-10-21","18:00:00",""
"2107147","12.373","","10.822","","14.444","","90","","133.87","","90","","1394.29","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","K (Al2 Br7)","","- Al2 Br7 K -","- Al2 Br7 K -","- Al8 Br28 K4 -","4","1","","Rytter, E.D.; Krogh-Moe, J.; Oye, H.A.","Potassium heptabromodialuminate, K Al2 Br7","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1541","1543","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107148","24.154","","24.154","","24.154","","90","","90","","90","","14091.8","","","","","","","","","","","","","2","F -4 3 m","F -4 2 3","216","","","","- Na43.82 Tl7 -","- Na43.82 Tl7 -","- Na350.56 Tl56 -","8","0.0833333","","Samson, S.; Hansen, D.A.","Complex cubic A6 B compounds. I. The crystal structure of Na6 Tl","Acta Crystallographica B (24,1968-38,1982)","1972","28","","930","935","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107149","20.108","","20.108","","20.108","","90","","90","","90","","8130.3","","","","","","","","","","","","","2","F -4 3 m","F -4 2 3","216","","","","- Mg340.04 Pd55.84 -","- Mg340.04 Pd55.84 -","- Mg340.04 Pd55.84 -","1","0.0104167","","Samson, S.","Complex cubic A6 B compounds. II. The crystal structure of Mg6 Pd","Acta Crystallographica B (24,1968-38,1982)","1972","28","","936","945","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107150","5.1576","","5.1576","","13.7842","","90","","90","","120","","317.547","","","","","","","","","","","","","3","R 3 :H","R 3","146","","((Li Ta O3)9 Ta2 O5)0.56","","- Li5.04 O17.92 Ta6.16 -","- Li5.097 O18 Ta6.198 -","- Li5.097 O18 Ta6.198 -","1","0.111111","","Santoro, A.; Roth, R.S.; Austin, M.","Powder neutron diffraction study of the nonstoichiometric solid solution of lithium tantalate (Li Ta O3)9 (Ta2 O5)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1094","1098","","","","","","","","","","","","","","","","","","","","","","has coordinates","167189","2020-10-21","18:00:00",""
"2107151","6.03","","11.486","","8.312","","90","","90","","90","","575.694","","","","","","","","","","","","","3","C m c a","-C 2ac 2","64","","Co3 V2 O8","","- Co3 O8 V2 -","- Co3 O8 V2 -","- Co12 O32 V8 -","4","","","Sauerbrei, E.E.; Calvo, C.; Faggiani, R.","Refinement of the crystal structures of Co V2 O8 and Ni V2 O8","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2304","2306","","","","","","","","","","","","","","","","","","","","","","has coordinates","167192","2020-10-21","18:00:00",""
"2107152","5.936","","11.42","","8.24","","90","","90","","90","","558.582","","","","","","","","","","","","","3","C m c a","-C 2ac 2","64","","Ni3 V2 O8","","- Ni3 O8 V2 -","- Ni3 O8 V2 -","- Ni12 O32 V8 -","4","","","Sauerbrei, E.E.; Calvo, C.; Faggiani, R.","Refinement of the crystal structures of Co V2 O8 and Ni V2 O8","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2304","2306","","","","","","","","","","","","","","","","","","","","","","has coordinates","167193","2020-10-21","18:00:00",""
"2107153","6.94","","6.91","","7.05","","90","","90","","99.28","","333.661","","","","","","","","","","","","","3","P 1 1 21/b","-P 2bc","14","","Nd S Br","","- Br Nd S -","- Br Nd S -","- Br4 Nd4 S4 -","4","1","","Savigny, N.; Adolphe, C.; Zalkin, A.; Templeton, D.H.","Structure de Nd S Br et des sulfobromures de terres rares isotypes","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1532","1535","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107154","4.54","","4.54","","32.69","","90","","90","","120","","583.522","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Sm S I","","- I S Sm -","- I S Sm -","- I6 S6 Sm6 -","6","0.166667","","Savigny, N.; Laruelle, P.; Flahaut, J.","Structure cristalline du sulfoiodure de samarium, Sm S I","Acta Crystallographica B (24,1968-38,1982)","1973","29","","345","347","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107155","9.066","","8.601","","6.977","","106.92","","111.72","","68.62","","462.908","","","","","","","","","","","","","5","P -1","-P 1","2","","Co2 (N H3)8 (N H2) (O H) (S O4)2 (H2 O)2","","- Co2 H31 N9 O11 S2 -","- Co2 H31 N9 O11 S2 -","- Co2 H31 N9 O11 S2 -","1","0.5","","Schaefer, W.P.; Lighty, R.A.","The Structure of Octammine-mue-amido-mue-hydroxodicobalt Disulfate Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1777","1784","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107156","9.151","","8.633","","6.91","","106.66","","111.94","","68.95","","465.178","","","","","","","","","","","","","6","P -1","-P 1","2","","Co2 Cl.214 S2 O10.786 N9 H30.786","","- Cl0.214 Co2 H30.786 N9 O10.786 S2 -","- Cl0.214 Co2 H26.732 N9 O10.786 S2 -","- Cl0.214 Co2 H26.732 N9 O10.786 S2 -","1","0.5","","Schaefer, W.P.; Lighty, R.A.","The Structure of Octammine-mue-amido-mue-hydroxodicobalt Disulfate Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1777","1784","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107157","3.887","","3.887","","9.55","","90","","90","","90","","144.289","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Li Cu2 P2","","- Cu2 Li P2 -","- Cu2 Li P2 -","- Cu4 Li2 P4 -","2","0.0625","","Schlenger, H.; Jacobs, H.","Die Kristallstrukturen des Li Cu2 P2 und des Li1.75 Cu1.25 P2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","327","327","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107158","3.874","","12.67","","8.74","","90","","90","","90","","428.99","","","","","","","","","","","","","3","I m m m","-I 2 2","71","","Li1.67 Cu1.25 P2","","- Cu1.25 Li1.67 P2 -","- Cu1.25 Li1.66667 P2 -","- Cu7.5 Li10 P12 -","6","0.375","","Schlenger, H.; Jacobs, H.","Die Kristallstrukturen des Li Cu2 P2 und des Li1.75 Cu1.25 P2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","327","327","","","","","","","","","","","","","","","","","","","","","","has coordinates","167207","2020-10-21","18:00:00",""
"2107159","10.47","","18.704","","6.059","","90","","90","","90","","1186.54","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Na3 H Si O4 (H2 O)2","","- H5 Na3 O6 Si -","- H5 Na3 O6 Si -","- H40 Na24 O48 Si8 -","8","1","","Schmid, R.; Felsche, J.; Huttner, G.","The Structure of Trisodium Hydrogensilicate Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","3024","3027","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107160","10.38","","10.053","","11.414","","90","","90","","90","","1191.05","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Na3 H Si O4 (H2 O)2","","- H5 Na3 O6 Si -","- H5 Na3 O6 Si -","- H40 Na24 O48 Si8 -","8","1","","Schmid, R.L.; Szolnai, L.; Felsche, J.; Huttner, G.","The Structure of Trisodium Hydrogensilicate Dihydrate: High Temperature Form","Acta Crystallographica B (24,1968-38,1982)","1981","37","","789","792","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107161","12.121","","9.527","","8.553","","90","","90","","90","","987.673","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Ba3 Si S5","","- Ba3 S5 Si -","- Ba3 S5 Si -","- Ba12 S20 Si4 -","4","0.5","","Schmitz, D.","Vergleich der Kristallstrukturen von (N H4)3 Zn Cl5 und Ba3 Si S5","Acta Crystallographica B (24,1968-38,1982)","1981","37","","518","525","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107162","8.716","","9.887","","12.625","","90","","90","","90","","1087.96","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","(N H4)3 (Zn Cl4) Cl","","- Cl5 H12 N3 Zn -","- Cl5 H12 N3 Zn -","- Cl20 H48 N12 Zn4 -","4","0.5","","Schmitz, D.","Vergleich der Kristallstrukturen von (N H4)3 Zn Cl5 und Ba3 Si S5","Acta Crystallographica B (24,1968-38,1982)","1981","37","","518","525","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2107163","7.972","","13.03","","7.757","","90","","103.99","","90","","781.859","","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","Tl4 S3","","- S3 Tl4 -","- S3 Tl4 -","- S12 Tl16 -","4","1","","Leclerc, B.; Bailly, M.","Structure cristalline du sulfure de thallium: Tl4 S3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2334","2334","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107164","6.73","","6.73","","6.83","","90","","90","","90","","309.351","","","","","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","","","","- H2 O -","- H2 O -","- H24 O12 -","12","1.5","","Kamb, B.; Prakash, A.","Structure of ice III","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1317","1327","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107165","4.676","","8.911","","6.879","","90","","90","","90","","286.633","","","","","","","","","","","","","3","P 21 m n","P -2ab 2ab","31","","Te2 O3 (S O4)","","- O7 S Te2 -","- O7 S Te2 -","- O14 S2 Te4 -","2","0.5","","Loub, J.; Podlahova, J.; Novak, C.","Ditellurium(IV) trioxide sulphate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3115","3116","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107166","7.5834","","8.1568","","7.6541","","90","","102.975","","90","","461.366","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","K Ca (P O4) (H2 O)","","- Ca H2 K O5 P -","- Ca H2 K O5 P -","- Ca4 H8 K4 O20 P4 -","4","0.5","","Louer, M.; Louer, D.; Plevert, J.","Structure of K Ca P O4 H2 O from X-ray powder diffraction data","Acta Crystallographica B (39,1983-)","1988","44","","463","467","","","","","","","","","","","","","","","","","","","","","","has coordinates","194474","2020-10-21","18:00:00",""
"2107167","6.095","","6.095","","7.616","","90","","90","","90","","282.927","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","Sr S2","","- S2 Sr -","- S2 Sr -","- S8 Sr4 -","4","0.125","","Kawada, I.; Kato, K.; Yamaoka, S.","Strontium disulphide prepared at high pressure","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3110","3111","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107168","17.52","","3.912","","15.24","","90","","101.26","","90","","1024.42","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Cu4 Bi7 S12","","- Bi7 Cu4 S12 -","- Bi7 Cu4 S12 -","- Bi14 Cu8 S24 -","2","0.25","","Mariolacos, K.; Kupcik, V.; Miehe, G.; Ohmasa, M.","The crystal structure of Cu4 Bi5 S10 and its relation to the structures of hodrushite and cuprobismutite","Acta Crystallographica B (24,1968-38,1982)","1975","31","","703","708","","","","","","","","","","","","","","","","","","","","","","has coordinates","167434","2020-10-21","18:00:00",""
"2107169","6.64","","6.64","","39.75","","90","","90","","120","","1517.76","","","","","","","","","","","","","3","P -3 1 m","-P 3 2","162","","","","- Na35 S6 Sn2 -","- Na35 S6 Sn2 -","- Na35 S6 Sn2 -","1","0.0833333","","Mark, W.; Lindqvist, O.; Jumas, J.C.; Philippot, E.","The OD structure of Na2 Sn S3. Determination and refinement of an MDO structure","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2620","2628","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107170","2.885","","4.622","","4.12","","90","","90","","96.8","","54.552","","","","","","","","","","","","","2","P 1 1 21/m","-P 2c","11","","","","- Ni Ti -","- Ni Ti -","- Ni2 Ti2 -","2","0.5","","Michal, G.M.; Sinclair, R.","The structure of Ti Ni martensite","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1803","1807","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107171","6.697","","4.3655","","10.099","","90","","90","","90","","295.252","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ho Zn3 -","- Ho Zn3 -","- Ho4 Zn12 -","4","0.5","","Michel, D.J.; Ryba, E.","The crystal structure of Ho Zn3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1267","1269","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107172","8.566","","8.566","","8.566","","90","","90","","90","","628.542","","","","","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","Na3 (As S3)","","- As Na3 S3 -","- As Na3 S3 -","- As4 Na12 S12 -","4","0.333333","","Palazzi, M.","Structure cristalline de l'orthotrithioarsenite trisodique, Na3 As S3","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3175","3177","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107173","9.7329","","9.7329","","6.1566","","90","","90","","90","","583.211","","","","","","","","","","","","","3","P 42/n :2","-P 4bc","86","","Li (I O3)","","- I Li O3 -","- I Li O3 -","- I8 Li8 O24 -","8","1","","Schulz, H.","The structure of beta-Li I O3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2285","2289","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107174","13.949","","4.133","","17.532","","90","","114.763","","90","","917.802","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","(H S B S)3","","- B3 H3 S6 -","- B3 S6 -","- B12 S24 -","4","1","","Schwarz, W.; Hausen, H.D.; Krebs, B.; Mandt, J.; Hess, H.; Schmelzer, W.","Trimere Metathioborsaeure","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2029","2031","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107175","18.225","","18.225","","18.225","","30.515","","30.515","","30.515","","1383.53","","","","","","","","","","","","","6","R -3 :R","-P 3*","148","","K3 (K0.333 (H2 O)0.667)6 Na2 (Na0.38 (H3 O)0.12 (H2 O)0.5)6 Fe6 O2 (S O4)12 (H2 O)6","","- Fe6 H28.164 K4.998 Na4.28 O63.722 S12 -","- Fe6 K4.998 Na4.28 O63.722 S12 -","- Fe6 K4.998 Na4.28 O63.722 S12 -","1","0.166667","","Scordari, F.","The structure of K3 (K.333 (H2 O).667)6 Na2 (Na.38 (H3 O).12 (H2 O).50)6 Fe6 O2 (S O4)12 (H2 O)6 and its relationship with the parent compound","Acta Crystallographica B (24,1968-38,1982)","1981","37","","312","317","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107176","6.802","","7.417","","5.556","","108.5","","125.5","","88.2","","212.123","","","","","","","","","","","","","3","P -1","-P 1","2","","H2 U3 O10","","- H2 O10 U3 -","- O10 U3 -","- O10 U3 -","1","0.5","","Siegel, S.; Tani, B.S.; Viste, A.; Hoekstra, H.R.","The structure of hydrogen triuranate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","117","121","","","","","","","","","","","","","","","","","","","","","","has coordinates","167840","2020-10-21","18:00:00",""
"2107177","12.483","","12.483","","5.728","","90","","90","","90","","892.567","","","","","","","","","","","","","5","P -4 n 2","P -4 -2n","118","","Gd Na (Re O4)4 (H2 O)4","","- Gd H8 Na O20 Re4 -","- Gd H8 Na O20 Re4 -","- Gd2 H16 Na2 O40 Re8 -","2","0.25","","Slimane, A.A.; Sivestre, J.P.F.; Freundlich, W.; Rimsky, A.","Structure du Perrhenate de Gadolinium-Sodium Tetrahydrate Gd Na (Re O4)4 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1070","1074","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107178","10.16","","10.16","","10.16","","90","","90","","90","","1048.77","","","","","","","","","","","","","6","F m -3 m","-F 4 2 3","225","","(Co (N C S) (N H3)5) Cl2","","- C H15 Cl2 Co N6 S -","- C0.9996 Cl2 Co N6 S0.9996 -","- C3.9984 Cl8 Co4 N24 S3.9984 -","4","0.0208333","","Snow, M.R.; Boomsma, R.F.","The crystal structures and isomerisation of the linkage isomers thiocyanato- and isothiocyanatopenta-amminecobalt(III) dichloride , (Co (S C N) (N H3)5) Cl2 H2 O and (Co (N C S) (N H3)5 Cl2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1908","1913","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107179","8.507","","10.907","","12.126","","90","","107.82","","90","","1071.14","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","K (I Cl2)","","- Cl2 I K -","- Cl2 I K -","- Cl16 I8 K8 -","8","2","","Soled, S.; Carpenter, G.B.","The crystal structures of K I Cl2 and K I Cl2 H2 O","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2104","2109","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107180","8.022","","9.611","","4.354","","90","","97.03","","90","","333.167","","","","","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","K I Cl2 H2 O","","- Cl2 H2 I K O -","- Cl2 H2 I K O -","- Cl4 H4 I2 K2 O2 -","2","0.5","","Soled, S.; Carpenter, G.B.","The crystal structure of K I Cl2 and K I Cl2 H2 O","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2104","2109","","","","","","","","","","","","","","","","","","","","","","has coordinates","189208","2020-10-21","18:00:00",""
"2107181","5.9634","","9.975","","9.708","","90","","98.661","","90","","570.894","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","H3 O C F3 S O3","","- C H3 F3 O4 S -","- C H3 F3 O4 S -","- C4 H12 F12 O16 S4 -","4","1","","Spencer, J.B.; Lundgren, J.O.","Hydrogen-bond studies. LXXIII. The crystal structure of trifluoromethanesulphonic acid monohydrate, (H3 O)(+) (C F3 S O3)(-), at 298 and 83K","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1923","1928","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107182","7.679","","7.723","","8.207","","90","","120.96","","90","","417.371","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Cd (Se O4) (H2 O)","","- Cd H2 O5 Se -","- Cd H2 O5 Se -","- Cd4 H8 O20 Se4 -","4","1","","Stalhandske, C.","Structure of cadmium selenate monohydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","2055","2057","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107183","6.713","","7.337","","5.364","","108.2","","108.9","","59.6","","211.99","","","","","","","","","","","","","5","P -1","-P 1","2","","K Mg (H C O3) (C O3) (H2 O)4","","- C2 H9 K Mg O10 -","- C2 K Mg O10 -","- C2 K Mg O10 -","1","0.5","","Stephan, G.W.; MacGillavry, C.H.; Koch, B.","The molecular and crystal structure of K H C O3 Mg C O3 (H2 O)4","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1029","1031","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107184","7.0259","","7.0259","","4.0797","","90","","90","","90","","201.387","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","K2 (Pd Cl4)","","- Cl4 K2 Pd -","- Cl4 K2 Pd -","- Cl4 K2 Pd -","1","0.0625","","Takazawa, H.; Ohba, S.; Saito, Y.","Electron-density distribution in crystals of dipotassium tetrachloropalladate(II) and dipotassium hexachloropalladate (IV), K2(PdCl4) and K2(PdCl6) at 120K","Acta Crystallographica B (39,1983-)","1988","44","","580","585","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107185","9.6374","","9.6374","","9.6374","","90","","90","","90","","895.117","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","K2 (Pd Cl6)","","- Cl6 K2 Pd -","- Cl6 K2 Pd -","- Cl24 K8 Pd4 -","4","0.0208333","","Takazawa, H.; Ohba, S.; Saito, Y.","Electron-density distribution in crystals of dipotassium tetrachloropalladate(II) and dipotassium hexachloropalladate (IV), K2(PdCl4) and K2(PdCl6) at 120K","Acta Crystallographica B (39,1983-)","1988","44","","580","585","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107186","8.027","","10.298","","3.816","","90","","90","","90","","315.438","","","","","","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(N D4)2 (C2 O4) (D2 O)","","- C2 D10 N2 O5 -","- C2 D10 N2 O5 -","- C4 D20 N4 O10 -","2","0.5","","Taylor, J.C.; Sabine, T.M.","Isotope and bonding effects in ammonium oxalate monohydrate, determined by the combined use of neutron and X-ray diffraction analyses","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3340","3351","","","","","","","","","","","","","","","","","","","","","","has coordinates","167968","2020-10-21","18:00:00",""
"2107187","8.971","","8.971","","15.594","","90","","90","","90","","1254.99","","","","","","","","","","","","","4","P 42/m n m","-P 4n 2n","136","","(V O S O4)2 (H2 S O4)","","- H2 O14 S3 V2 -","- O14 S3 V2 -","- O56 S12 V8 -","4","0.25","","Tachez, M.; Theobald, F.R.","Structure de Sulfate de Vanadyle-Acide Sulfurique (2:1)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1978","1982","","","","","","","","","","","","","","","","","","","","","","has coordinates","168117","2020-10-21","18:00:00",""
"2107188","5.693","","12.299","","6.297","","103.98","","115.1","","84.22","","387.442","","","","","","","","","","","","","5","P -1","-P 1","2","","Ca2 (N H4) H7 (P O4)4 (H2 O)2","","- Ca2 H15 N O18 P4 -","- Ca2 H11 N O18 P4 -","- Ca2 H11 N O18 P4 -","1","0.5","","Takagi, S.; Mathew, M.; Brown, W.E.","Phosphate Ion with Three-Symmetric-Hydrogen Bonds: The Structure of Ca2 (N H4 H7 (P O4)4 (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1980","36","","766","771","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107189","10.544","","10.544","","10.544","","90","","90","","90","","1172.24","","","","","","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","Na Sr P O4 (H2 O)9","","- H18 Na O13 P Sr -","- H18 Na O13 P Sr -","- H72 Na4 O52 P4 Sr4 -","4","0.333333","","Takagi, S.; Brown, W.E.; Mathew, M.","The Structure of Sodium Strontium Phosphate Nonahydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1408","1413","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107190","5.288","","9.105","","8.731","","90","","90","","90.09","","420.373","","","","","","","","","","","","","4","P 1 1 21/n","-P 2n","14","","Li Rb (S O4)","","- Li O4 Rb S -","- Li O4 Rb S -","- Li4 O16 Rb4 S4 -","4","1","","Tanisaki, S.; Mashiyama, H.; Shiroishi, Y.; Hasebe, K.; Sawada, S.","Room-temperature phase of lithium rubidium sulphate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","3084","3085","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107191","7.1947","","4.4146","","5.0703","","90","","90.038","","90","","161.041","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Schutte, W.J.; de Boer, J.L.","Valence fluctuations in the incommensurately modulated structure of calaverite Au Te2","Acta Crystallographica B (39,1983-)","1988","44","","486","494","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107192","5.725","","8.409","","8.72","","90","","90","","90","","419.794","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","U O2 Cl2","","- Cl2 O2 U -","- Cl2 O2 U -","- Cl8 O8 U4 -","4","0.5","","Taylor, J.C.; Wilson, P.W.","The structure of anhydrous uranyl chloride by powder neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1073","1076","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107193","9.5965","","9.5965","","11.7885","","90","","90","","90","","1085.64","","","","","","","","","","","","","2","I -4 2 d","I -4 2bw","122","","","","- Na2 S4 -","- Na2 S4 -","- Na16 S32 -","8","0.5","","Tegman, R.","The crystal structure of sodium tetrasulfide, Na2 S4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1463","1469","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107194","11.639","","10.012","","7.548","","90","","90","","90","","879.566","","","","","","","","","","","","","5","P b c n","-P 2n 2ab","60","","K (Au Cl4) (H2 O)2","","- Au Cl4 H4 K O2 -","- Au Cl4 H2 K O2 -","- Au4 Cl16 H8 K4 O8 -","4","0.5","","Theobald, F.R.; Omrani, H.","Structure du Tetrachloroaurate(III) de Potassium Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2932","2935","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107195","10.908","","7.291","","11.069","","90","","90","","90","","880.32","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","N S2 Al Cl4","","- Al Cl4 N S2 -","- Al Cl4 N S2 -","- Al4 Cl16 N4 S8 -","4","0.5","","Thewalt, U.; Berhalter, K.; Mueller, P.","Dithionitryl-tetrachloroaluminat","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1280","1282","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107196","7.224","","12.512","","6.84","","90","","110.6","","90","","578.714","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Gd Br3","","- Br3 Gd -","- Br3 Gd -","- Br12 Gd4 -","4","0.5","","Thomas, H.H.; Baker, W.A.","The crystal structure and X-ray diffraction data for anhydrous gadolinium bromide","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1740","1743","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107197","3.5792","","13.3228","","5.0965","","90","","102.6","","90","","237.174","","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","N2 H5 H C2 O4","","- C2 H6 N2 O4 -","- C2 H6 N2 O4 -","- C4 H12 N4 O8 -","2","0.5","","Thomas, J.O.","Hydrogen-bond studies. LXXV. An X-ray diffraction study of normal and deuterated hydrazinium hydrogen oxalate, N2 H5 H C2 O4 and N2 D5 D C2 O4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1767","1776","","","","","","","","","","","","","","","","","","","","","","has coordinates","168227","2020-10-21","18:00:00",""
"2107198","3.5858","","13.3085","","5.1001","","90","","102.488","","90","","237.627","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","N2 D5 D C2 O4","","- C2 D6 N2 O4 -","- C2 D6 N2 O4 -","- C4 D12 N4 O8 -","2","1","","Thomas, J.O.","Hydrogen-bond studies. LXXV. An X-ray diffraction study of normal and deuterated hydrazinium hydrogen oxalate, N2 H5 H C2 O4 and N2 D5 D C2 O4","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1767","1776","","","","","","","","","","","","","","","","","","","","","","has coordinates","168230","2020-10-21","18:00:00",""
"2107199","4.629","","10.047","","9.662","","90","","116.51","","90","","402.109","","","","","","","","","","","","","4","P 1 c 1","P -2yc","7","","K I3 (H2 O)","","- H2 I3 K O -","- H2 I3 K O -","- H4 I6 K2 O2 -","2","1","","Thomas, R.; Moore, F.H.","Neutron Diffraction Studies of Polyiodides. I. Potassium Triiodide Monohydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2869","2873","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107200","7.67","","14.02","","7.52","","90","","98.33","","90","","800.12","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Ba Ti5 O11","","- Ba O11 Ti5 -","- Ba O11 Ti5 -","- Ba4 O44 Ti20 -","4","1","","Tillmanns, E.","Die Kristallstruktur von Ba Ti5 O11","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1444","1452","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107201","13.809","","15.087","","25.184","","90","","90","","90","","5246.74","","","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","K7 Ga Pb W11 O39 (H2 O)16","","- Ga H32 K7 O55 Pb W11 -","- Ga K7 O54 Pb W11 -","- Ga4 K28 O216 Pb4 W44 -","4","0.5","","Tourne, G.F.; Tourne, C.M.; Schouten, A.","Plomb(II)undecatungstogallate(III)(7-) de Potassium Hexadecahydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1414","1418","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107202","10.871","","10.871","","19.18","","90","","90","","120","","1962.99","","","","","","","","","","","","","2","R -3 :H","-R 3","148","","","","- Mn44.1 Si8.9 -","- Mn44.1 Si8.9 -","- Mn132.3 Si26.7 -","3","0.166667","","Shoemaker, C.B.; Shoemaker, D.P.","Refinement of an R phase, Mn85.5 Si14.5","Acta Crystallographica B (24,1968-38,1982)","1978","34","","701","705","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107203","5.92","","5.92","","4.702","","90","","90","","120","","142.711","","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","(N H4)2 (Ti F6)","","- F6 H8 N2 Ti -","- F6 H8 N2 Ti -","- F6 H8 N2 Ti -","1","0.0833333","","Tun, Z.; Brown, I.D.","Hydrogen bonding in diammonium hexafluorotitanate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1792","1794","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107204","5.491","","5.491","","15.67","","90","","90","","120","","409.169","","","","","","","","","","","","","2","P -3 m 1","-P 3 2""","164","","","","- Pt3 Ti -","- Pt3 Ti -","- Pt21 Ti7 -","7","0.583333","","Sinha, A.K.","The crystal structure of Ti (Pt.89 Ni.11)3","Acta Crystallographica B (24,1968-38,1982)","1969","25","","996","997","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107205","10.8523","","6.27431","","5.15807","","90","","90","","90","","351.217","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Li3 Zn.5 (Ge O4)","","- Ge Li3 O4 Zn0.5 -","- Ge Li3.012 O4 Zn0.499 -","- Ge4 Li12.048 O16 Zn1.996 -","4","0.5","","Abrahams, I.; Bruce, P.G.; David, W.I.F.; West, A.R.","A re-examination of the lisicon structure using highresolution powder neutron diffraction: Evidence for defect clustering","Acta Crystallographica B (39,1983-)","1989","45","","457","462","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107206","14.384","","14.384","","7.408","","90","","90","","90","","1532.71","","","","","","","","","","","","","3","I 4 c m","I 4 -2c","108","","Pb5 Cr3 F19","","- Cr3 F19 Pb5 -","- Cr3 F19 Pb5 -","- Cr12 F76 Pb20 -","4","0.25","","Abrahams, S.C.; Albertsson, J.; Svensson, C.; Ravez, J.","Structure of Pb5 Cr3 F19 at 295 K, reversal polarization and the 555 K phase transition","Acta Crystallographica B (39,1983-)","1990","46","","497","502","","","","","","","","","","","","","","","","","","","","","","has coordinates","168301","2020-10-21","18:00:00",""
"2107207","10.8714","","6.2606","","5.1258","","90","","90","","90","","348.87","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Li3.5 (Ge.5 V.5) O4","","- Ge0.5 Li3.5 O4 V0.5 -","- Ge0.5 Li3.502 O4 V0.5 -","- Ge2 Li14.008 O16 V2 -","4","0.5","","Abrahams, I.; Bruce, P.G.","Defect clustering in the superionic conductor lithium germanium vanadate","Acta Crystallographica B (39,1983-)","1991","47","","696","701","","","","","","","","","","","","","","","","","","","","","","has coordinates","168306","2020-10-21","18:00:00",""
"2107208","10.9326","","6.3016","","5.1593","","90","","90","","90","","355.439","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Li3.504 (Ge.5 V.5) O4","","- Ge0.5 Li3.504 O4 V0.5 -","- Ge0.5 Li3.504 O4 V0.5 -","- Ge2 Li14.016 O16 V2 -","4","0.5","","Abrahams, I.; Bruce, P.G.","Defect clustering in the superionic conductor lithium germanium vanadate","Acta Crystallographica B (39,1983-)","1991","47","","696","701","","","","","","","","","","","","","","","","","","","","","","has coordinates","168310","2020-10-21","18:00:00",""
"2107209","13.224","","11.357","","4.138","","90","","90","","90","","621.465","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","Ca5 ((As2) (Ga As2)2)","","- As6 Ca5 Ga2 -","- As6 Ca5 Ga2 -","- As12 Ca10 Ga4 -","2","0.25","","Verdier, P.; l'Haridon, P.; Laurent, Y.; Maunaye, M.","Etude structurale de Ca5 Ga2 As6","Acta Crystallographica B (24,1968-38,1982)","1976","32","","726","728","","","","","","","","","","","","","","","","","","","","","","has coordinates","168410","2020-10-21","18:00:00",""
"2107210","8.78","","10.52","","19.69","","90","","90","","90","","1818.68","","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(S C (N H2)2)2 Cl2","","- C2 H8 Cl2 N4 S2 -","- C2 H8 Cl2 N4 S2 -","- C16 H64 Cl16 N32 S16 -","8","1","","Villa, A.C.; Manfredotti, A.G.; Nardelli, M.; Tani, M.E.V.","The crystal structure of alpha,alpha'-dithio bis(formamidinium) dichloride","Acta Crystallographica B (24,1968-38,1982)","1972","28","","356","360","","","","","","","","","","","","","","","","","","","","","","has coordinates","168427","2020-10-21","18:00:00",""
"2107211","8.356","","10.186","","7.039","","90","","90","","90","","599.119","","","","","","","","","","","","","3","F d d d :2","-F 2uv 2vw","70","","In O F","","- F In O -","- F In O -","- F16 In16 O16 -","16","0.5","","Vlasse, M.; Chamberland, B.L.; Massies, J.C.","Etude structurale de l'oxyfluorure d'indium","Acta Crystallographica B (24,1968-38,1982)","1973","29","","627","631","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107212","9.53","","29.79","","9.11","","90","","90","","90","","2586.32","","","","","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","(C (N H2)3)5 (Th (C O3)3 F3)","","- C8 H30 F3 N15 O9 Th -","- C8 F3 N15 O9 Th -","- C32 F12 N60 O36 Th4 -","4","1","","Voliotis, S.","Etude Structurale des Carbonates Complexes de Thorium et de Cerium. V. Structure Cristalline du Tricarbonatotrifluorothorate (IV) de Guanidinium, (C (N H2)3)5 (Th (C O3)3 F3)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2899","2904","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107213","6.591","","6.591","","18.627","","90","","90","","120","","700.771","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","Na Mn Cl3","","- Cl3 Mn Na -","- Cl3 Mn Na -","- Cl18 Mn6 Na6 -","6","0.333333","","van Loon, C.J.J.; Verschoor, G.C.","The crystal structure of Na Mn Cl3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1224","1228","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107214","7.685","","11.491","","11.929","","90","","115.4","","90","","951.601","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Bi2 (Mo O4)3","","- Bi2 Mo3 O12 -","- Bi2 Mo3 O12 -","- Bi8 Mo12 O48 -","4","1","","van den Elzen, A.F.; Rieck, G.D.","The crystal structure of Bi2 (Mo O4)3","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2433","2436","","","","","","","","","","","","","","","","","","","","","","has coordinates","168479","2020-10-21","18:00:00",""
"2107215","5.984","","5.984","","11.85","","90","","90","","120","","367.479","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- B6 P0.79 -","- B6 P0.79 -","- B36 P4.74 -","6","0.166667","","Amberger, E.; Rauh, P.A.","Struktur des borreichen Borphosphids","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2549","2553","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107216","4.9878","","4.9878","","4.9878","","90","","90","","90","","124.087","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","(Mo4 Pt)1.6","","- Mo6.4 Pt1.6 -","- Mo6.4 Pt1.6 -","- Mo6.4 Pt1.6 -","1","0.0208333","","van Reuth, E.C.; Waterstrat, R.M.","Atomic ordering in binary A15-type phases","Acta Crystallographica B (24,1968-38,1982)","1968","24","","186","196","","","","","","","","","","","","","","","","","","","","","","has coordinates","168508","2020-10-21","18:00:00",""
"2107217","6.279","","6.279","","7.069","","90","","90","","120","","241.362","","","","","","","","","","","","","3","P -3","-P 3","147","","K2 (Te O3)","","- K2 O3 Te -","- K2 O3 Te -","- K4 O6 Te2 -","2","0.333333","","Andersen, L.; Langer, V.; Stroemberg, A.; Stroemberg, D.","The structure of K2 Te O3 - an experimental and theoretical study","Acta Crystallographica B (39,1983-)","1989","45","","344","348","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107218","3.8218","","3.8218","","7.9237","","90","","90","","90","","115.735","","","","","","","","","","","","","3","P -4 2 c","P -4 2c","112","","La B2 C2","","- C2 B2 La -","- C2 B2 La -","- C4 B4 La2 -","2","0.25","","Bauer, J.; Bars, O.","The ordering of boron and carbon atoms in the La B2 C2 structure","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1540","1544","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107219","5.675","","9.92","","7.018","","90","","96.8","","90","","392.306","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","K2 (C O3)","","- C K2 O3 -","- C K2 O3 -","- C4 K8 O12 -","4","0.5","","Becht, H.Y.; Struikmans, R.","A monoclinic high-temperature modification of potassium carbonate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3344","3346","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107220","5.5869","","5.5869","","22.37","","90","","90","","120","","604.698","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Cd0.61 Al11 O17.11","","- Al11 Cd0.61 O17.11 -","- Al11.0002 Cd0.615 O17.1109 -","- Al22.0004 Cd1.23 O34.2218 -","2","0.0833333","","Edstroem, K.; Thomas, J.O.; Farrington, G.C.","Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina","Acta Crystallographica B (39,1983-)","1991","47","","635","643","","","","","","","","","","","","","","","","","","","","","","has coordinates","168623","2020-10-21","18:00:00",""
"2107221","5.74147","","5.74147","","14.31508","","90","","90","","90","","471.889","","","","","","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","","Cs D1.17 (S O4)","","- Cs D1.17 O4 S -","- Cs D1.172 O4 S -","- Cs4 D4.688 O16 S4 -","4","0.125","","Belushkin, A. V.; David, W. I. F.; Shuvalov, L. A.; Ibberson, R. M.","High-resolution neutron powder diffraction studies of the structure of CsDSO4","Acta Crystallographica B (39,1983-)","1991","47","2","161","166","10.1107/S010876819001076X","","","","","","","","","","","","","","","","","","","","","has coordinates","188602","2020-10-21","18:00:00",""
"2107222","29.71","","3.941","","25.92","","90","","134.4","","90","","2168.35","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Er9 La10 S27 -","- Er9 La10 S27 -","- Er18 La20 S54 -","2","0.25","","Carre, D.; Laruelle, P.","Structure cristalline du sulfure d'erbium et de lanthane, Er9 La10 S27","Acta Crystallographica B (24,1968-38,1982)","1973","29","","70","73","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107223","21.259","","3.897","","10.998","","90","","96.36","","90","","905.536","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","In5 Tb3 S12","","- In5 S12 Tb3 -","- In5 S12 Tb3 -","- In10 S24 Tb6 -","2","0.5","","Carre, D.","Structure cristalline du sulfure d'indium et de terbium Tb3 In5 S12","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1163","1166","","","","","","","","","","","","","","","","","","","","","","has coordinates","168665","2020-10-21","18:00:00",""
"2107224","9.123","","9.123","","14.499","","90","","90","","90","","1206.74","","","","","","","","","","","","","3","I 4/m c m","-I 4 2c","140","","Cs3 (Co Cl4) Cl","","- Cl5 Co Cs3 -","- Cl5 Co Cs3 -","- Cl20 Co4 Cs12 -","4","0.125","","Figgis, B.N.; Kucharski, E.S.; Reynolds, P.A.","Electron density distribution in Cs3 Co Cl5","Acta Crystallographica B (39,1983-)","1989","45","","232","240","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107225","10.968","","10.968","","10.788","","90","","90","","120","","1123.9","","","","","","","","","","","","","6","R -3 :H","-R 3","148","","((N H3)5 (H2 O) Co) (Cr (C N)6)","","- C6 H17 Co Cr N11 O -","- C6 H16.998 Co Cr N10.9998 O1.0002 -","- C18 H50.994 Co3 Cr3 N32.9994 O3.0006 -","3","0.166667","","Figgis, B.N.; Kucharski, E.S.; Vrtis, M.","Structure of pentaammineaquacobalt(III) hexacyanochromate (III), (Co(NH3)5(H2O))(Cr(CN)6), by neutron diffraction at 2.0 K","Acta Crystallographica B (39,1983-)","1991","47","","858","861","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107226","9.491","","9.491","","6.953","","90","","90","","120","","542.409","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Ca3.93 Pb1.07 (P O4)3 (O H)","","- Ca3.93 H O13 P3 Pb1.07 -","- Ca3.9134 O13 P3 Pb1.0866 -","- Ca7.8268 O26 P6 Pb2.1732 -","2","0.166667","","Bigi, A.; Ripamonti, A.; Thomas, S.A.; Brueckner, S.; Roveri, N.; Gazzano, M.","Structure refinements of lead-substituted calcium hydroxyapatite by x-ray powder fitting","Acta Crystallographica B (39,1983-)","1989","45","","247","251","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107227","10.1816","","2.9733","","10.0268","","90","","90.489","","90","","303.53","","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Ba1.14 (Mg1.14 Ti6.86) O16","","- Ba1.14 Mg1.14 O16 Ti6.86 -","- Ba1.14 Mg1.14 O16 Ti6.86 -","- Ba1.14 Mg1.14 O16 Ti6.86 -","1","0.125","","Cheary, R.W.; Squadrito, R.","A structural analysis of barium magnesium hollandites","Acta Crystallographica B (39,1983-)","1989","45","","205","212","","","","","","","","","","","","","","","","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2107228","9.609","","9.609","","7.077","","90","","90","","120","","565.895","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Ca2.79 Pb2.21 (P O4)3 (O H)","","- Ca2.79 H O13 P3 Pb2.21 -","- Ca2.7392 O13 P3 Pb2.2608 -","- Ca5.4784 O26 P6 Pb4.5216 -","2","0.166667","","Bigi, A.; Ripamonti, A.; Brueckner, S.; Gazzano, M.; Thomas, S.A.; Roveri, N.","Structure refinement of lead-substituted calcium hydroxyapatite by x-ray powder fitting","Acta Crystallographica B (39,1983-)","1989","45","","247","251","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107229","10.2609","","2.98052","","9.9212","","90","","91.072","","90","","303.365","","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Ba1.33 (Mg1.33 Ti6.67) O16","","- Ba1.33 Mg1.33 O16 Ti6.67 -","- Ba1.33 Mg1.3304 O16 Ti6.6704 -","- Ba1.33 Mg1.3304 O16 Ti6.6704 -","1","0.125","","Cheary, R.W.; Squadrito, R.","A structural analysis of barium magnesium hollandites","Acta Crystallographica B (39,1983-)","1989","45","","205","212","","","","","","","","","","","","","","","","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2107230","9.769","","9.769","","7.32","","90","","90","","120","","604.981","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Ca.81 Pb4.19 (P O4)3 (O H)","","- Ca0.81 H O13 P3 Pb4.19 -","- Ca0.806 O13 P3 Pb4.194 -","- Ca1.612 O26 P6 Pb8.388 -","2","0.166667","","Bigi, A.; Brueckner, S.; Ripamonti, A.; Gazzano, M.; Roveri, N.; Thomas, S.A.","Structure refinement of lead-substituted calcium hydroxyapatite by x-ray powder fitting","Acta Crystallographica B (39,1983-)","1989","45","","247","251","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107231","16.65","","14.082","","17.82","","90","","143.3","","90","","2496.98","","","","","","","","","","","","","3","C 1 m 1","C -2y","8","","La3 Mn S6","","- La2.98364 Mn S5.45455 -","- La2.98364 Mn S5.45455 -","- La32.82 Mn11 S60 -","11","2.75","","Collin, G.; Laruelle, P.","Structure cristalline de La32,66 M11 S6 (M= Mn, Fe)","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1134","1139","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107232","16.216","","6.317","","9.597","","90","","92.38","","90","","982.235","","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","","Cu5 Si2 S7","","- Cu5 S7 Si2 -","- Cu5 S7 Si2 -","- Cu20 S28 Si8 -","4","1","","Dogguy, M.; Rivet, J.; Jaulmes, S.; Laruelle, P.","Structure du sulfure de cuivre et de silicium Cu5 Si2 S7","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2014","2016","","","","","","","","","","","","","","","","","","","","","","has coordinates","168858","2020-10-21","18:00:00",""
"2107233","9.375","","9.375","","6.8904","","90","","90","","120","","524.466","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Ca5.14 Sb.092 (P O4.082)3 F.97","","- Ca5.14 F0.97 O12.246 P3 Sb0.092 -","- Ca5.143 F0.9666 O12.246 P3 Sb0.0969 -","- Ca10.286 F1.9332 O24.492 P6 Sb0.1938 -","2","0.166667","","de Boer, B.G.; Young, R.A.; Cagle, J.R.; Sakthivel, A.","Determination of the antimony substitution site in calcium fluorapatite from powder x-ray diffraction data","Acta Crystallographica B (39,1983-)","1991","47","","683","692","","","","","","","","","","","","","","","","","","","","","","has coordinates","168920","2020-10-21","18:00:00",""
"2107234","9.3713","","9.3713","","6.8866","","90","","90","","120","","523.763","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Ca5.17 Sb.14 (P O4.138)3 F1.04","","- Ca5.17 F1.04 O12.414 P3 Sb0.14 -","- Ca5.171 F1.042 O12.414 P3 Sb0.14 -","- Ca10.342 F2.084 O24.828 P6 Sb0.28 -","2","0.166667","","de Boer, B.G.; Sakthivel, A.; Cagle, J.R.; Young, R.A.","Determination of the antimony substitution site in calcium fluorapatite from powder x-ray diffraction data","Acta Crystallographica B (39,1983-)","1991","47","","683","692","","","","","","","","","","","","","","","","","","","","","","has coordinates","168922","2020-10-21","18:00:00",""
"2107235","8.186","","12.876","","14.182","","93.3","","115.79","","91.12","","1342.05","","","","","","","","","","","","","4","P -1","-P 1","2","","Ca (Al2 Si2 O8)","","- Al2 Ca O8 Si2 -","- Al2 Ca O8 Si2 -","- Al16 Ca8 O64 Si16 -","8","4","","Bruno, E.; Chiari, G.; Facchinelli, A.","Anorthite quenched from 1530 grad celsius. I. Structure refinement","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3270","3279","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107236","3.847","","3.875","","11.7","","90","","90","","90","","174.413","","","","","","","","","","","","","4","P m m m","-P 2 2","47","","Y Ba2 Cu3 O6.54","","- Ba2 Cu3 O6.54 Y -","- Ba2 Cu3 O6.54 Y -","- Ba2 Cu3 O6.54 Y -","1","0.125","","Buttner, R.H.; Maslen, E.N.; Spadaccini, N.","A position-space model for superconductivity in YBa2Cu3O7-x","Acta Crystallographica B (39,1983-)","1992","48","","21","30","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107237","3.842","","3.886","","11.69","","90","","90","","90","","174.532","","","","","","","","","","","","","4","P m m m","-P 2 2","47","","Y Ba2 Cu3 O6.78","","- Ba2 Cu3 O6.78 Y -","- Ba2 Cu3 O6.78 Y -","- Ba2 Cu3 O6.78 Y -","1","0.125","","Buttner, R.H.; Maslen, E.N.; Spadaccini, N.","A position-space model for superconductivity in Y Ba2 Cu3 O7-x","Acta Crystallographica B (39,1983-)","1992","48","","21","30","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107238","14.114","","7.864","","14.843","","90","","112.3","","90","","1524.25","","","","","","","","","","","","","7","A 1 2 1","A 2y","5","","(Co3 (N H3)8 (O H)2 (N O2)2 (C N)2) (Cl O4)3 (Na Cl O4) (H2 O)2","","- C2 H30 Cl4 Co3 N12 Na O24 -","- C2 Cl4 Co3 N12 Na O24 -","- C4 Cl8 Co6 N24 Na2 O48 -","2","0.5","","Weiss, J.; Siebert, H.; Wieghardt, K.","Die Kristall- und Molekuelstruktur von (Co3 (N H3)8 (O H)2 (N O2)2 (C N)2) (Cl O4)3 (Na Cl O4) (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1970","26","11","1709","1712","10.1107/S0567740870004776","","","","","","","","","","","","","","","","","","","","warnings","has coordinates","249439","2020-10-21","18:00:00",""
"2107239","10.059","","10.059","","10.059","","90","","90","","90","","1017.8","","","","","","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","(Cr (N H3)6) (Mn F6)","","- Cr F6 H18 Mn N6 -","- Cr F6 H18 Mn N6 -","- Cr4 F24 H72 Mn4 N24 -","4","0.166667","","Wieghardt, K.; Weiss, J.","Die Kristallstrukturen von Hexamminchrom(III) Hexafluoromanganat(III) und Hexamminchrom(III) Hexafluoroferrat(III)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","529","534","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107240","10.079","","10.079","","10.079","","90","","90","","90","","1023.89","","","","","","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","(Cr (N H3)6) Fe F6","","- Cr F6 Fe H18 N6 -","- Cr F6 Fe H18 N6 -","- Cr4 F24 Fe4 H72 N24 -","4","0.166667","","Wieghardt, K.; Weiss, J.","Die Kristallstrukturen von Hexamminchrom(III) Hexafluoromanganat(III) und Hexamminchrom(III) Hexafluoroferrat(III)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","529","534","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107241","11.97","","11.97","","11.97","","90","","90","","90","","1715.07","","","","","","","","","","","","Synthetic","4","I -4 3 d","I -4bd 2c 3","220","","Ca12 Al14 O32 F2","Fluormayenite","- Al14 Ca12 F2 O32 -","- Al14 Ca12.24 F1.98 O32 -","- Al28 Ca24.48 F3.96 O64 -","2","0.0416667","","Williams, P.P.","Refinement of the structure of (Ca O)11 (Al2 O3)7 Ca F2","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1550","1551","","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2107242","6.096","","7.681","","10.545","","90","","92.99","","90","","493.08","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Ba2 (Ti O4)","","- Ba2 O4 Ti -","- Ba2 O4 Ti -","- Ba8 O16 Ti4 -","4","1","","Wu, K.K.; Brown, I.D.","The crystal structure of beta-barium orthotitanate, beta-Ba Ti O4, and the bond strength-bond length curve of Ti-O","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2009","2012","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107243","4.799","","10.06","","10.338","","107.07","","82.18","","90.32","","472.363","","","","","","","","","","","","","5","P -1","-P 1","2","","(N H4)2 Sn (H P O3)2","","- H10 N2 O6 P2 Sn -","- N2 O6 P2 Sn -","- N4 O12 P4 Sn2 -","2","1","","Yamaguchi, T.; Lindqvist, O.","The Structure of Diammonium Tin(II) Diphosphite, (N H4)2 Sn (H P O3)2","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1441","1445","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107244","9.077","","6.58","","13.311","","90","","108.46","","90","","754.114","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","S4 N4 Cl2","","- Cl2 N4 S4 -","- Cl2 N4 S4 -","- Cl8 N16 S16 -","4","1","","Zak, Z.","The Structure of 1.5-Dichlorocyclotetra(azathiene)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","23","26","","","","","","","","","","","","","","","","","","","","","","has coordinates","169104","2020-10-21","18:00:00",""
"2107245","14.463","","13.41","","6.601","","90","","90","","90","","1280.26","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","N3 P3 Br6","","- Br6 N3 P3 -","- Br6 N3 P3 -","- Br24 N12 P12 -","4","0.5","","Zoer, H.; Wagner, A.J.","The Crystal Structure of Compounds with (N-P)n Rings. VII. Refinement of the Crystal Structure of Hexabromo-cyclotriphosphazene, N3 P3 Br6","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1812","1819","","","","","","","","","","","","","","","","","","","","","","has coordinates","169131","2020-10-21","18:00:00",""
"2107246","11.187","","11.187","","6.189","","90","","90","","90","","774.547","","","","","","","","","","","","","3","P 42/n :2","-P 4bc","86","","N4 P4 Br8","","- Br8 N4 P4 -","- Br8 N4 P4 -","- Br16 N8 P8 -","2","0.25","","Zoer, H.; Wagner, A.J.","The crystal structure of compounds with (N-P)n rings. IX. Octabromocyclotetraphosphazene, N4 P4 Br8","Acta Crystallographica B (24,1968-38,1982)","1972","28","","252","257","","","","","","","","","","","","","","","","","","","","","","has coordinates","169132","2020-10-21","18:00:00",""
"2107247","19.1551","","4.4988","","18.2554","","90","","163.54","","90","","445.748","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Al4 Li9 -","- Al4 Li9 -","- Al8 Li18 -","2","0.25","","Hansen, D.A.; Smith, J.F.","The structure of Li9 Al4","Acta Crystallographica B (24,1968-38,1982)","1968","24","","913","918","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107248","5.504","","7.007","","10.243","","41.3","","72.5","","109.4","","115.016","","","","","","","","","","","","","2","P -1","-P 1","2","","V4 O7","","- O7 V4 -","- O7 V4 -","- O14 V8 -","2","1","","Horiuchi, H.; Tokonami, M.; Nagasawa, K.; Morimoto, N.","The crystal structure of V4 O7","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1404","1410","","","","","","","","","","","","","","","","","","","","","","has coordinates","169301","2020-10-21","18:00:00",""
"2107249","11.868","","11.851","","16.752","","90","","90","","90","","2356.13","","","","","","","","","","","","","2","P b c m","-P 2c 2b","57","","","","- Fe3 O4 -","- Fe3 O4 -","- Fe24 O32 -","8","1","","Iizumi, M.; Koetzle, T.F.; Chikazumi, S.; Shirane, G.; Matsui, M.; Todo, S.","Structure of magnetite (Fe3 O4) below the Verwey transition temperature","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2121","2133","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107250","10.647","","6.799","","5.891","","90","","114.82","","90","","387.053","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","(Ni (N D3)4 (N O2)2)","","- D12 N6 Ni O4 -","- D12 N6 Ni O4 -","- D24 N12 Ni2 O8 -","2","0.25","","Iversen, B.B.; Larsen, F.K.; Reynolds, P.A.; Figgis, B.N.; Schultz, A.J.","Atomic displacement parameters for Ni (N D3)4 (N O2)2 from 9 K x-ray and 13 K time-of-flight neutron diffraction data","Acta Crystallographica B (39,1983-)","1996","52","","923","931","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107251","16.76","","4.09","","17.396","","90","","90","","90","","1192.47","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Bi2 Tl4 S5","","- Bi2 S5 Tl4 -","- Bi2 S5 Tl4 -","- Bi8 S20 Tl16 -","4","0.5","","Julien-Pouzol, M.; Jaulmes, S.; Laruelle, P.","Structure cristalline du sulfure de bismuth et thallium Tl4 Bi2 S5","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1313","1315","","","","","","","","","","","","","","","","","","","","","","has coordinates","169383","2020-10-21","18:00:00",""
"2107252","17.404","","4.077","","17.93","","90","","145.61","","90","","718.592","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Ga Te -","- Ga Te -","- Ga12 Te12 -","12","1.5","","Julien-Pouzol, M.; Jaulmes, S.; Guittard, M.; Alapini, F.","Monotellurure de gallium, Ga Te","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2848","2851","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107253","8.849","","7.325","","6.938","","90","","132.07","","90","","333.835","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Cu La S2 -","- Cu La S2 -","- Cu4 La4 S8 -","4","1","","Julien-Pouzol, M.; Jaulmes, S.; Guittard, M.; Mazurier, A.","Structure du disulfure de lanthane et de cuivre","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1901","1903","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107254","15.17","","10.56","","12.82","","90","","137.7","","90","","1382.17","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Ga La S3 -","- Ga La S3 -","- Ga12 La12 S36 -","12","3","","Julien-Pouzol, M.; Jaulmes, S.; Dagron, C.","Structure du trisulfure de lanthane et de gallium","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1566","1568","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107255","6.503","","3.434","","9.215","","90","","103.39","","90","","200.189","","","","","","","","","","","","","2","P 1 21/m 1","-P 2yb","11","","","","- Nb2 Se3 -","- Nb2 Se3 -","- Nb4 Se6 -","2","0.5","","Kadijk, F.; Huisman, R.; Jellinek, F.","The crystal structures of niobium(III) selenide and tantalum(III) selenide","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1102","1106","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107256","6.9","","7.567","","9.964","","90","","97.17","","90","","516.175","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Cd2 (O H)2 (S O4)","","- Cd2 H2 O6 S -","- Cd2 O6 S -","- Cd8 O24 S4 -","4","1","","Labarre, J.; Louer, D.; Louer, M.; Grandjean, D.","Etude structurale des hydroxysulfates de cadmium. II. Structure cristalline de Cd2 (O H)2 S O4-gamma","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3253","3257","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107257","14.1","","3.713","","11.96","","90","","135.5","","90","","438.871","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","V6 O13","","- O13 V6 -","- O13 V6 -","- O26 V12 -","2","0.5","","Kawada, I.; Ishii, M.; Nakano-Onoda, M.; Saeki, M.; Kimizuka, N.; Kato, K.","Structural re-investigation of the low-temperature phase of V6 O13","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1037","1039","","","","","","","","","","","","","","","","","","","","","","has coordinates","169440","2020-10-21","18:00:00",""
"2107258","10.12","","10.12","","10.12","","90","","90","","90","","1036.43","","","","","","","","","","","","","4","I 21 3","I 2b 2c 3","199","","(H3 O) (Sb F6)","","- F6 H3 O Sb -","- F6 H3 O Sb -","- F48 H24 O8 Sb8 -","8","0.333333","","Larson, E.M.; Larson, A.C.; Abney, K.D.; Eller, P.G.","Structure of oxonium hexafluoroantimonate(V)","Acta Crystallographica B (39,1983-)","1991","47","","206","209","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107259","4.436","","4.436","","7.158","","90","","90","","120","","121.985","","","","","","","","","","","","","3","P 63 m c","P 6c -2c","186","","(N D4) F","","- D4 F N -","- D4 F N -","- D8 F2 N2 -","2","0.166667","","Lawson, A.C.jr.; Roof, R.B.jr.; Jorgensen, J.D.; Schirber, J.E.; Morosin, B.","Structure of N D4 F - II","Acta Crystallographica B (39,1983-)","1989","45","","212","218","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107260","8.508","","8.508","","16.337","","90","","90","","120","","1024.14","","","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","(N D4) F","","- D4 F N -","- D4 F N -","- D96 F24 N24 -","24","1.33333","","Lawson, A.C.jr.; Roof, R.B.jr.; Morosin, B.; Jorgensen, J.D.; Schirber, J.E.","Structure of N D4 F - II","Acta Crystallographica B (39,1983-)","1989","45","","212","218","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107261","11.137","","7.693","","9.387","","90.07","","111.1","","99.93","","737.331","","","","","","","","","","","","","5","P -1","-P 1","2","","Cd2 Ca Cl6 (H2 O)6","","- Ca Cd2 Cl6 H12 O6 -","- Ca Cd2 Cl6 O6 -","- Ca2 Cd4 Cl12 O12 -","2","1","","Leligny, H.; Monier, J.C.","Structure de l'hexachlorure de dicadmium et de calcium hexahydrate, 2(Ca (H2 O)6 Cl)(Cd4 Cl10)inf. Mise en evidence d'une macle repetee (010)","Acta Crystallographica B (39,1983-)","1989","45","","113","117","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107262","11.086","","7.6783","","9.3783","","89.96","","111.32","","100","","730.668","","","","","","","","","","","","","5","P -1","-P 1","2","","Cd5 Ca Cl12 (H2 O)11.5","","- Ca Cd5 Cl12 H23 O11.5 -","- Ca0.98 Cd5 Cl12 O11.5 -","- Ca0.98 Cd5 Cl12 O11.5 -","1","0.5","","Leligny, H.; Monier, J.C.","Structure du dodecachlorure de pentacadmium et de calcium 11.5-hydrate, (Ca (H2 O)8)(Cd5 Cl12 (H2 O)2i nf (H2 O)1.5. Desordres planaires(100) - modulation (100)","Acta Crystallographica B (39,1983-)","1989","45","","117","124","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107263","11.987","","8.272","","4.331","","90","","90","","90","","429.447","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Ce O (S O4) (H2 O)","","- Ce H2 O6 S -","- Ce O6 S -","- Ce4 O24 S4 -","4","1","","Lindgren, O.","Cerium(IV) oxide sulphate hydrate, a new refinement","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3347","3348","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107264","7.278","","8.856","","6.858","","90","","115.75","","90","","398.131","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","Ca Ti (Si O4) O","","- Ca O5 Si Ti -","- Ca O5 Si Ti -","- Ca4 O20 Si4 Ti4 -","4","1","","Kunz, M.; Armbruster, T.","Applications and limitations of the ionic potential model with empirically derived ion-specific repulsion parameters","Acta Crystallographica B (39,1983-)","1992","48","","609","622","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107265","8.642","","8.642","","5.63","","90","","90","","90","","420.472","","","","","","","","","","","","","4","P 4 b m","P 4 -2ab","100","","Ba2 (Ti O) (Si2 O7)","","- Ba2 O8 Si2 Ti -","- Ba2 O8 Si2 Ti -","- Ba4 O16 Si4 Ti2 -","2","0.25","","Kunz, M.; Armbruster, T.","Applications and limitations of the ionic potential model with empirically derived ion-specific repulsion parameters","Acta Crystallographica B (39,1983-)","1992","48","","609","622","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107266","8.152889","0.000013","8.152889","0.000013","8.152889","0.000013","90","","90","","90","","541.919","0.0015","293","","293","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Li0.5 Mn2 O4 -","- Li0.5 Mn2 O4 -","- Li4 Mn16 O32 -","8","0.666667","KC5017","Bianchini, Matteo; Fauth, François; Suard, Emmanuelle; Leriche, Jean-Bernard; Masquelier, Christian; Croguennec, Laurence","Spinel materials for Li-ion batteries: new insights obtained by <i>operando</i> neutron and synchrotron X-ray diffraction","Acta Crystallographica Section B","2015","71","6","","","10.1107/S2052520615017199","powder diffraction","","0.9534","","","","","","","","","","8.0573","6.84","","","","","","","has coordinates,has Fobs","170284","2020-10-21","18:00:00",""
"2107267","8.5992","0.0003","8.9125","0.0003","15.8039","0.0006","90","","95.502","0.003","90","","1205.64","0.07","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","4-chlorobenzylammonium lead iodide","","","- C5.6 H7.2 Cl0.8 I1.6 N0.8 Pb0.4 -","- C5.6 H7.2 Cl0.8 I1.6 N0.8 Pb0.4 -","- C28 H36 Cl4 I8 N4 Pb2 -","5","2.5","PS5046","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0361","0.0307","","","0.0511","0.0538","","","","","","0.872","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107268","7.7839","0.0003","14.1821","0.0005","15.3644","0.0007","90","","90.434","0.004","90","","1696.06","0.12","150","2","150","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","4,4'-bipyridyl lead iodide","","","- C10 H10 I4 N2 Pb -","- C10 H10 I4 N2 Pb -","- C40 H40 I16 N8 Pb4 -","4","0.5","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0342","0.0284","","","0.0513","0.0542","","","","","","0.974","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107269","8.0519","0.0001","23.4398","0.0003","32.8901","0.0005","90","","90","","90","","6207.51","0.15","150","2","150","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","1,2-bis(4-pyridyl)ethane lead iodide","","","- C7.47 H11.73 I3.2 N1.07 O1.07 Pb1.07 S1.07 -","- C7.46667 H11.7333 I3.2 N1.06667 O1.06667 Pb1.06667 S1.06667 -","- C112 H176 I48 N16 O16 Pb16 S16 -","15","1.875","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0454","0.0332","","","0.0602","0.0658","","","","","","1.051","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107270","11.8465","0.0004","17.6887","0.0006","8.1762","0.0003","90","","98.798","0.003","90","","1693.16","0.1","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","1,2-Bis(4-pyridyl)ethane lead iodide","","","- C18 H26 I6 N4 O2 Pb2 -","- C18 H26 I6 N4 O2 Pb2 -","- C36 H52 I12 N8 O4 Pb4 -","2","0.5","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0604","0.0437","","","0.0855","0.0934","","","","","","1.016","","","","has coordinates,has Fobs","199861","2020-10-21","18:00:00",""
"2107271","15.0068","0.0015","16.9568","0.0015","8.1667","0.0005","90","","95.491","0.009","90","","2068.6","0.3","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","1,2-di(4-pyridyl)ethylene lead iodide","","","- C10 H18 I3 N O2 Pb S2 -","- C10 H18 I3 N O2 Pb S2 -","- C40 H72 I12 N4 O8 Pb4 S8 -","4","1","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.1531","0.0891","","","0.163","0.1973","","","","","","1.073","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107272","15.5643","0.0006","15.5643","0.0006","8.0123","0.0005","90","","90","","120","","1680.92","0.14","150","2","150","2","","","","","","","","5","P 63/m","-P 6c","176","imidazolium lead iodide","","","- C3 H5 I3 N2 Pb -","- C3 H5 I3 N2 Pb -","- C18 H30 I18 N12 Pb6 -","6","0.5","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.1182","0.0956","","","0.2107","0.2254","","","","","","1.121","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107273","9.8058","0.0003","9.2603","0.0003","12.4081","0.0004","90","","93.553","0.003","90","","1124.55","0.06","150","2","150","2","","","","","","","","5","P 1 2/n 1","-P 2yac","13","piperazinium lead iodide","","","- C3.2 H9.6 I2.4 N1.6 Pb0.4 -","- C3.2 H9.6 I2.4 N1.6 Pb0.4 -","- C16 H48 I12 N8 Pb2 -","5","1.25","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0334","0.0271","","","0.0468","0.0486","","","","","","1.043","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107274","16.633","","16.633","","16.633","","90","","90","","90","","4601.63","","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Bi23 O46.5 W4 -","- Bi23 O46.5 W4 -","- Bi92 O186 W16 -","4","0.0416667","XW5002","Wind, Julia; Auckett, Josie E.; Withers, Ray L.; Piltz, Ross O.; Maljuk, Andrey; Ling, Chris D.","Type II Bi~1{-~<i>x</i>}W<i>~x~</i>O~1.5+1.5<i>x~</i>: a (3+3)-dimensional commensurate modulation that stabilizes the fast-ion conducting delta phase of bismuth oxide","Acta Crystallographica Section B","2015","71","6","679","687","10.1107/S2052520615018351","","","1","Neutron","","0.249","0.249","","","0.2732","0.2732","","","","","","11.69","","","","has coordinates,has Fobs","170698","2020-10-21","18:00:00",""
"2107275","23.9426","0.0004","10.4477","0.0002","14.9833","0.0002","90","","106.145","0.002","90","","3600.18","0.11","170","2","170","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C192 H128 N32 -","8","2","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.0687","0.0444","","","0.1135","0.1267","","","","","","1.088","","","","has coordinates,has Fobs","170699","2020-10-21","18:00:00",""
"2107276","24.0305","0.0005","10.4656","0.0002","15.0315","0.0004","90","","106.303","0.002","90","","3628.32","0.15","220","2","220","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C192 H128 N32 -","8","2","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.084","0.0488","","","0.116","0.135","","","","","","1.015","","","","has coordinates,has Fobs","170699","2020-10-21","18:00:00",""
"2107277","24.2412","0.0012","10.4907","0.0004","15.0278","0.0009","90","","106.656","0.005","90","","3661.3","0.3","274","2","274","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C192 H128 N32 -","8","2","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.1173","0.062","","","0.1444","0.1756","","","","","","1.103","","","","has coordinates,has Fobs","170699","2020-10-21","18:00:00",""
"2107278","12.2957","0.0002","10.5239","0.0002","14.925","0.0003","90","","107.508","0.002","90","","1841.81","0.06","277","2","277","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C96 H64 N16 -","4","1","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.0703","0.0455","","","0.1054","0.118","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","170699","2020-10-21","18:00:00",""
"2107279","12.3277","0.0003","10.5211","0.0002","14.9441","0.0004","90","","107.638","0.002","90","","1847.15","0.08","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C96 H64 N16 -","4","1","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.0685","0.0475","","","0.12","0.1344","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","170699","2020-10-21","18:00:00",""
"2107280","6.0104","0.0017","6.0104","0.0017","8.162","0.004","90","","90","","120","","255.35","0.16","295","","295","","","","","","","","","3","R 3 m :H","R 3 -2""","160","Potasium bromate","","","- Br K O3 -","- Br1.00002 K1.00002 O3 -","- Br3.00006 K3.00006 O9 -","3","0.166667","EB5041","Santamaría-Pérez, David; Chulia-Jordan, Raquel; Rodríguez-Hernández, Placida; Muñoz, Alfonso","Crystal behavior of potassium bromate under compression","Acta Crystallographica Section B","2015","71","6","798","804","10.1107/S2052520615018156","powder diffraction","","","MoKα","","","","","","","","","11.6302","","","","","","","","has coordinates","170700","2020-10-21","18:00:00",""
"2107281","10.7965","0.0004","12.2449","0.0003","13.7452","0.0005","104.778","0.003","91.462","0.003","108.35","0.003","1656.57","0.1","10","5","10","5","","","","","","","","9","P -1","-P 1","2","","","","- C30 H54 B Br F4 N2 O2 P2 Ru -","- C30 H54 B Br F4 N2 O2 P2 Ru -","- C60 H108 B2 Br2 F8 N4 O4 P4 Ru2 -","2","1","EB5042","Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo","Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~","Acta Crystallographica Section B","2015","71","6","788","797","10.1107/S2052520615018132","","","0.71073","MoKα","","0.0527","0.0408","","","0.0991","0.1084","","","","","","1.044","","","","has coordinates,has Fobs","170701","2020-10-21","18:00:00",""
"2107282","10.7862","0.0004","12.2712","0.0005","13.7402","0.0005","104.562","0.003","91.987","0.003","108.301","0.003","1658.37","0.12","10","5","10","5","","","","","","","","9","P -1","-P 1","2","","","","- C30 H54 B Br F4 N2 O2 P2 Ru -","- C30 H54 B Br F4 N2 O2 P2 Ru -","- C60 H108 B2 Br2 F8 N4 O4 P4 Ru2 -","2","1","","Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo","Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~","Acta Crystallographica Section B","2015","71","6","788","797","10.1107/S2052520615018132","","","0.71073","MoKα","","0.0552","0.0433","","","0.1029","0.1108","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","170701","2020-10-21","18:00:00",""
"2107283","5.5235","0.0003","5.5235","0.0003","4.3634","0.0003","90","","90","","90","","133.123","0.014","295","","295","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","","","- Mn2 Si3.5 -","- Mn2.004 Si5.856 -","- Mn4.008 Si11.712 -","2","0.0625","KC5025","Akselrud, L.; Cardoso Gil, R.; Wagner-Reetz, M.; Grin, Yu.","Disorder in the composite crystal structure of the manganese `disilicide' MnSi~1.73~ from powder X-ray diffraction data","Acta Crystallographica Section B","2015","71","6","707","712","10.1107/S2052520615019757","powder diffraction","x-ray","1.54061","CuKα~1~","","","","","","","","","","1.02","","","","","","","has coordinates","170702","2020-10-21","18:00:00",""
"2107284","8.6439","0.00003","8.6439","0.00003","12.50773","0.00008","90","","90","","90","","934.54","0.008","17","","17","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li10.35 P1.65 S12 Si1.35 -","- Li10.354 P1.65 S12 Si1.35 -","- Li20.708 P3.3 S24 Si2.7 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107285","8.68385","0.00005","8.68385","0.00005","12.55589","0.0001","90","","90","","90","","946.83","0.011","300","","300","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li10.35 P1.65 S12 Si1.35 -","- Li10.354 P1.65 S12 Si1.35 -","- Li20.708 P3.3 S24 Si2.7 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107286","8.76517","0.00005","8.76517","0.00005","12.67003","0.00012","90","","90","","90","","973.416","0.012","800","","800","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li10.35 P1.65 S12 Si1.35 -","- Li10.348 P1.65 S12 Si1.35 -","- Li20.696 P3.3 S24 Si2.7 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107287","8.70054","0.00003","8.70054","0.00003","12.6861","0.00008","90","","90","","90","","960.33","0.008","12","","12","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li9.81 P2.19 S12 Sn0.81 -","- Li9.806 P2.19 S12 Sn0.81 -","- Li19.612 P4.38 S24 Sn1.62 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107288","8.73764","0.00003","8.73764","0.00003","12.7166","0.00007","90","","90","","90","","970.866","0.007","300","","300","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li9.81 P2.19 S12 Sn0.81 -","- Li9.808 P2.19 S12 Sn0.81 -","- Li19.616 P4.38 S24 Sn1.62 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107289","8.81049","0.00003","8.81049","0.00003","12.79398","0.00007","90","","90","","90","","993.129","0.007","800","","800","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li9.81 P2.19 S12 Sn0.81 -","- Li9.804 P2.19 S12 Sn0.81 -","- Li19.608 P4.38 S24 Sn1.62 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107290","2.9977","0.0002","2.9977","0.0002","3.056","0.0003","90","","90","","120","","23.783","0.003","295","","295","","","","","","","","","2","P 6/m m m","-P 6 2","191","","","","- B2 V -","- B2 V -","- B2 V -","1","0.0416667","PI5025","Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri","On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~","Acta Crystallographica Section B","2015","71","6","777","787","10.1107/S2052520615018363","","","0.560871","AgKα","","0.0058","0.0058","","","0.0063","0.0063","","","","","","1.02","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107291","3.0616","0.0002","8.0495","0.0003","2.9733","0.0002","90","","90","","90","","73.275","0.007","295","","295","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- B V -","- B V -","- B4 V4 -","4","0.25","PI5025","Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri","On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~","Acta Crystallographica Section B","2015","71","6","777","787","10.1107/S2052520615018363","","","0.560871","AgKα","","0.0093","0.0093","","","0.0094","0.0094","","","","","","1.01","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107292","2.9821","0.0002","3.0601","0.0002","13.2251","0.0005","90","","90","","90","","120.686","0.012","295","","295","","","","","","","","","2","I m m m","-I 2 2","71","","","","- B4 V3 -","- B4 V3 -","- B8 V6 -","2","0.125","PI5025","Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri","On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~","Acta Crystallographica Section B","2015","71","6","777","787","10.1107/S2052520615018363","","","0.560871","AgKα","","0.0186","0.0186","","","0.0133","0.0133","","","","","","1.03","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107293","13.6028","0.0014","12.3072","0.0013","7.8426","0.0008","90","","90","","90","","1312.9","0.2","293","2","293","2","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- Cs F7 Y2 -","- Cs F7 Y2 -","- Cs8 F56 Y16 -","8","1","BP5082","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0442","0.0347","","","0.0734","0.078","","","","","","1.137","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107294","13.9359","0.0016","12.2412","0.0013","7.9329","0.0008","90","","90","","90","","1353.3","0.3","293","2","293","2","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- F7 Rb Sm2 -","- F7 Rb Sm2 -","- F56 Rb8 Sm16 -","8","1","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0499","0.0426","","","0.0983","0.1025","","","","","","1.115","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107295","13.828","0.003","12.415","0.003","7.9681","0.0016","90","","90","","90","","1367.9","0.5","293","2","293","2","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- Cs F7 Gd2 -","- Cs F7 Gd2 -","- Cs8 F56 Gd16 -","8","1","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.054","0.0528","","","0.113","0.1135","","","","","","1.101","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107296","11.5439","0.0013","11.5439","0.0013","11.5439","0.0013","90","","90","","90","","1538.4","0.3","293","2","293","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F10 K Y3 -","- F10 K Y3 -","- F80 K8 Y24 -","8","0.0416667","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0251","0.0251","","","0.0553","0.0553","","","","","","1.189","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107297","8.1976","0.0012","8.1976","0.0012","13.384","0.003","90","","90","","120","","778.9","0.2","293","2","293","2","","","","","","","","3","P 63 m c","P 6c -2c","186","","","","- F10 Rb Y3 -","- F10 Rb Y3 -","- F40 Rb4 Y12 -","4","0.333333","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0324","0.0303","","","0.0845","0.0857","","","","","","1.16","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107298","11.8576","0.0014","11.8576","0.0014","11.8576","0.0014","90","","90","","90","","1667.2","0.3","293","2","293","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F10 Rb Sm3 -","- F10 Rb Sm3 -","- F80 Rb8 Sm24 -","8","0.0416667","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0303","0.0303","","","0.1052","0.1052","","","","","","1.176","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107299","8.354","0.0012","8.354","0.0012","13.649","0.003","90","","90","","120","","824.9","0.2","293","2","293","2","","","","","","","","3","P 63 m c","P 6c -2c","186","","","","- F10 Gd3 Rb -","- F10 Gd3 Rb -","- F40 Gd12 Rb4 -","4","0.333333","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0348","0.0346","","","0.0833","0.0834","","","","","","1.184","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107300","8.042","0.0011","8.042","0.0011","13.154","0.003","90","","90","","120","","736.7","0.2","293","2","293","2","","","","","","","","3","P 63 m c","P 6c -2c","186","","","","- F10 K Lu3 -","- F10 K Lu3 -","- F40 K4 Lu12 -","4","0.333333","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0288","0.0285","","","0.0758","0.0759","","","","","","1.187","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107301","7.914","","7.914","","7.914","","90","","90","","90","","495.665","","","","","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Al2.144 O3.2 -","- Al2.144 O3.2 -","- Al21.44 O32 -","10","0.0520833","","Zhou, R.-S.; Snyder, R.L.","Structures and transformation mechanisms of the eta, gamma and theta transition aluminas","Acta Crystallographica B (39,1983-)","1991","47","","617","630","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107302","11.854","","2.904","","5.622","","90","","103.83","","90","","187.921","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Al2.427 O3.64 -","- Al2.42667 O3.64 -","- Al7.28 O10.92 -","3","0.375","","Zhou, R.-S.; Snyder, R.L.","Structures and transformation mechanisms of the eta, gamma and theta transition aluminas","Acta Crystallographica B (39,1983-)","1991","47","","617","630","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107303","8.103","","4.093","","16.221","","90","","90","","90","","537.979","","","","","","","","","","","","","2","P n a 21","P 2c -2n","33","","","","- Ce S2 -","- Ce S2 -","- Ce8 S16 -","8","2","","Yanagisawa, Y.; Kume, S.; Kanamaru, F.","Structure of orthorhombic Ce S2 prepared at 1773 K and 5.5 GPa","Acta Crystallographica B (24,1968-38,1982)","1979","35","","137","139","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107304","26.838","","12.406","","7.262","","90","","90","","90","","2417.9","","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","K2 (Co Cl4)","","- Cl4 Co K2 -","- Cl4 Co K2 -","- Cl48 Co12 K24 -","12","3","","Vermin, W.J.; Verschoor, G.C.; Ijdo, D.J.W.","Two modifications of cobalt dipotassium tetrachloride","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3325","3328","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107305","6.801","","9.569","","12.757","","90","","107","","90","","793.934","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","K2 (Co Cl4)","","- Cl4 Co K2 -","- Cl4 Co K2 -","- Cl16 Co4 K8 -","4","1","","Vermin, W.J.; Ijdo, D.J.W.; Verschoor, G.C.","Two modifications of cobalt dipotassium tetrachloride","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3325","3328","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107306","8.1895","","9.4202","","11.9753","","90","","90","","90","","923.855","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Bi3 Y5 -","- Bi3 Y5 -","- Bi12 Y20 -","4","0.5","","Wang, Y.; Calvert, L.D.; Gabe, E.J.; Taylor, J.B.","Crystal structure of Y5 Bi3 and its relation to the Yb5 Sb3 type structures","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1440","1445","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107307","15.802","","8.021","","8.058","","90","","90","","90","","1021.33","","","","","","","","","","","","","2","C m c e","-C 2ac 2","64","","Eu5 As4","","- As4 Eu5 -","- As4 Eu5 -","- As16 Eu20 -","4","0.25","","Wang, Y.; Gabe, E.J.; Taylor, J.B.; Calvert, L.D.","Structure of europium arsenide Eu5 As4: A more symmetrical version of the Sm5 Ge4-type structure","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1962","1965","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107308","14.6773","","5.0954","","14.5505","","90","","90.57","","90","","1088.13","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","Ta3 As","","- As Ta3 -","- As Ta3 -","- As16 Ta48 -","16","2","","Wang, Y.; Calvert, L.D.; Taylor, J.B.; Gabe, E.J.","Structures of Ta3 As and (Nb,Ta)3 As","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1447","1450","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107309","7.2235","","9.7211","","9.5421","","90","","90","","90","","670.05","","","","","","","","","","","","","2","P n n a","-P 2a 2bc","52","","Ga Ga Cl4","","- Cl4 Ga2 -","- Cl4 Ga2 -","- Cl16 Ga8 -","4","0.5","","Wilkinson, A.P.; Cheetham, A.K.; Cox, D.E.","Study of oxidation-state contrast in gallium dichloride by synchrotron x-ray anomalous scattering","Acta Crystallographica B (39,1983-)","1991","47","","155","161","","","","","","","","","","","","","","","","","","","","","","has coordinates","172010","2020-10-21","18:00:00",""
"2107310","20.121","","19.82","","13.438","","90","","90","","90","","5359.05","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(Si24 O48) ((C H3)2 (C6 H4))2","","- C16 H20 O48 Si24 -","- C16 O48 Si24 -","- C64 O192 Si96 -","4","1","","van Koningsveld, H.; Jansen, J.C.; van Bekkum, H.; Tuinstra, F.","The location of p-xylene in a single crystal of zeolite H-ZSM 5 with a new , sorbate-induced, orthorhombic framework symmetry","Acta Crystallographica B (39,1983-)","1989","45","","423","431","","","","","","","","","","","","","","","","","","","","","","has coordinates","172029","2020-10-21","18:00:00",""
"2107311","10.278","","10.278","","9.6069","","90","","90","","120","","878.883","","","","","","","","","","","","","2","R -3 :H","-R 3","148","","Pr7 O12","","- O12 Pr7 -","- O12 Pr7 -","- O36 Pr21 -","3","0.166667","","von Dreele, R.B.; Eyring, L.; Bowman, A.L.; Yarnell, J.L.","Refinement of the crystal structure of Pr7 O12 by powder neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1975","31","","971","974","","","","","","","","","","","","","","","","","","","","","","has coordinates","172034","2020-10-21","18:00:00",""
"2107312","7.57","","7.341","","7.754","","90","","90","","90","","430.9","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","W O3","","- O3 W -","- O3 W -","- O24 W8 -","8","1","","Salje, E.","The orthorhombic phase of W O3","Acta Crystallographica B (24,1968-38,1982)","1977","33","","574","577","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107313","4.608","","13.603","","5.823","","90","","98.76","","90","","360.743","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sn (H P O4)","","- H O4 P Sn -","- H O4 P Sn -","- H4 O16 P4 Sn4 -","4","1","","Schroeder, L.W.; Prince, E.","Hydrogen-bonded dimers in tin(II) hydrogen phosphate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3309","3311","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107314","25.06","","25.06","","25.06","","90","","90","","90","","15737.8","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Ca47.04 (Al96 Si96 O384) (H2 O)108.64","","- Al96 Ca47.04 H217.28 O492.64 Si96 -","- Al96 Ca47.04 O492.64 Si96 -","- Al96 Ca47.04 O492.64 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107315","25.06","","25.06","","25.06","","90","","90","","90","","15737.8","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Ca40.32 (Al92 Si100 O384) (H2 O)32","","- Al92 Ca40.32 H64 O416 Si100 -","- Al91.9968 Ca40.32 O416 Si96 -","- Al91.9968 Ca40.32 O416 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107316","25.06","","25.06","","25.06","","90","","90","","90","","15737.8","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Ca46.1 (Al96 Si96 O384) (H2 O)10.9","","- Al96 Ca46.1 H21.8 O394.9 Si96 -","- Al96 Ca46.08 O394.88 Si96 -","- Al96 Ca46.08 O394.88 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107317","25.06","","25.06","","25.06","","90","","90","","90","","15737.8","","","","","","","","","","","","","4","F d -3 :2","-F 2uv 2vw 3","203","","Ca49.1 (Al96 Si96 O384)","","- Al96 Ca49.1 O384 Si96 -","- Al96 Ca49.12 O384 Si96 -","- Al96 Ca49.12 O384 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","172191","2020-10-21","18:00:00",""
"2107318","25.08","","25.08","","25.08","","90","","90","","90","","15775.5","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Ca39.36 (Al92 Si100 O384) (H2 O)60.64","","- Al92 Ca39.36 H121.28 O444.64 Si100 -","- Al91.9968 Ca39.36 O444.64 Si96 -","- Al91.9968 Ca39.36 O444.64 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107319","5.6274","","8.9664","","6.9737","","90","","90","","90","","351.876","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","Na2 (S O4)","","- Na2 O4 S -","- Na2 O4 S -","- Na8 O16 S4 -","4","0.25","","Tanaka, K.; Naruse, H.; Morikawa, H.; Marumo, F.","Phase-transition process of Na2 S O4(III) to Na2 S O4(I) and anharmonic thermal vibration","Acta Crystallographica B (39,1983-)","1991","47","","581","588","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107320","7.07","","7.07","","17.886","","90","","90","","120","","774.253","","","","","","","","","","","","","4","P 61","P 61","169","","Ba (N O2)2 (H2 O)","","- Ba H2 N2 O5 -","- Ba H2 N2 O5 -","- Ba6 H12 N12 O30 -","6","1","","Thomas, P.A.; Gomez, E.","Absolute chirality and crystal structure of barium nitrite monohydrate, Ba (N O2)2 (H2 O)","Acta Crystallographica B (39,1983-)","1989","45","","348","355","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107321","5.4398","","5.3941","","25.099","","90","","90","","90","","736.476","","","","","","","","","","","","","4","A 21 a m","A -2 2a","36","","Bi3 (Ti Nb) O9","","- Bi3 Nb O9 Ti -","- Bi3 Nb O9 Ti -","- Bi12 Nb4 O36 Ti4 -","4","0.5","","Thompson, J.G.; Rae, A.D.; Withers, R.L.; Craig, D.C.","Revised structure of Bi3TiNbO9","Acta Crystallographica B (39,1983-)","1991","47","","174","180","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107322","23.97","","6.361","","24.88","","90","","110.85","","90","","3545.11","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Ag7 P3 S11","","- Ag7.17 P3 S11 -","- Ag7.17 P3 S11 -","- Ag57.36 P24 S88 -","8","1","","Toffoli, P.; Khodadad, P.; Rodier, N.","Structure du tetrathiomonophosphate(V) heptathiodiphosphate(V) d'argent","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2374","2378","","","","","","","","","","","","","","","","","","","","","","has coordinates","172261","2020-10-21","18:00:00",""
"2107323","12.555","","12.481","","7.536","","90","","90","","90","","1180.88","","","","","","","","","","","","","3","P b 21 a","P -2a -2ab","29","","","","- Cr Er2 S4 -","- Cr Er2 S4 -","- Cr8 Er16 S32 -","8","2","","Tomas, A.; Chevalier, R.; Laruelle, P.; Bachet, B.","Structure cristalline de Cr Er2 S4","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3287","3289","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107324","3.751","","12.471","","34.156","","90","","90","","90","","1597.77","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Cr2 Er6 S11 -","- Cr2 Er6 S11 -","- Cr8 Er24 S44 -","4","0.5","","Tomas, A.; Rigoult, J.; Guittard, M.; Laruelle, P.","Structure de l'undecasulfure de dichrome et d'hexaerbium","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1987","1989","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107325","7.873","","11.291","","5.569","","90","","131.99","","90","","367.952","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Na (As S2)","","- As Na S2 -","- As Na S2 -","- As4 Na4 S8 -","4","1","","Palazzi, M.; Jaulmes, S.","Metadithioarsenite sodique a chaines infinies","Acta Crystallographica B (24,1968-38,1982)","1977","33","","908","910","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107326","10.474","","10.474","","7.443","","90","","90","","120","","707.137","","","","","","","","","","","","","3","P 31","P 31","144","","Rb (N O3)","","- N O3 Rb -","- N O3 Rb -","- N9 O27 Rb9 -","9","3","","Pohl, J.; Pohl, D.; Adiwidjaja, G.","Phase transition in rubidium nitrate at 346 K and structure at 296, 372, 413 and 437 K","Acta Crystallographica B (39,1983-)","1992","48","","160","166","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107327","9.304","","9.304","","35.366","","90","","90","","120","","2651.28","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","Mo9 Tl2 S11","","- Mo9 S11 Tl2 -","- Mo9 S11 Tl2 -","- Mo54 S66 Tl12 -","6","0.333333","","Potel, M.; Chevrel, R.; Sergent, M.","Structure de Tl2 Mo9 S11 : Clusters Mo12 et Mo6 isoles","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1319","1322","","","","","","","","","","","","","","","","","","","","","","has coordinates","172377","2020-10-21","18:00:00",""
"2107328","5.4559","","5.436","","16.4297","","90","","90","","90","","487.277","","","","","","","","","","","","","3","P 21 a b","P -2b 2a","29","","Bi2 (W O6)","","- Bi2 O6 W -","- Bi2 O6 W -","- Bi8 O24 W4 -","4","1","","Rae, A.D.; Withers, R.L.; Thompson, J.G.","Structure refinement of commensurately modulated bismuth tungstate, Bi2 W O6","Acta Crystallographica B (39,1983-)","1991","47","","870","881","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107329","20.813","","6.175","","6.161","","90","","90.42","","90","","791.792","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Al9 Fe2 Si2 -","- Al8.998 Fe2 Si2.002 -","- Al35.992 Fe8 Si8.008 -","4","0.5","","Romming, C.; Hansen, V.; Gjonnes, J.","Crystal structure of beta-Al4.5 Fe Si","Acta Crystallographica B (39,1983-)","1994","50","","307","312","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107330","11.456","","11.456","","5.195","","90","","90","","90","","681.791","","","","","","","","","","","","","2","I -4 2 d","I -4 2bw","122","","U F5","","- F5 U -","- F5 U -","- F40 U8 -","8","0.5","","Ryan, R.R.; Asprey, L.B.; Penneman, R.A.; Paine, R.T.","Single-crystal X-ray study of beta-uranium pentafluoride. The eight coordination of U","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3311","3313","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107331","10.588","","10.588","","13.222","","90","","90","","120","","1283.68","","","","","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","Na4 Ca4 (Si6 O18)","","- Ca4 Na4 O18 Si6 -","- Ca3.99 Na4.02 O18 Si6 -","- Ca11.97 Na12.06 O54 Si18 -","3","0.0833333","","Ohsato, H.; Takeuchi, Y.; Maki, I.","Structural study of the phase transition of Na4 Ca4 (Si6 O18)","Acta Crystallographica B (39,1983-)","1990","46","","125","131","","","","","","","","","","","","","","","","","","","","","","has coordinates","172642","2020-10-21","18:00:00",""
"2107332","10.65","","10.65","","10.65","","90","","90","","90","","1207.95","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","Cr23 C6","","- C6 Cr23 -","- C6 Cr23 -","- C24 Cr92 -","4","0.0208333","","Bowman, A.L.; Arnold, G.P.; Storms, E.K.; Nereson, N.G.","The crystal structure of Cr23 C6","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3102","3103","","","","","","","","","","","","","","","","","","","","","","has coordinates","172697","2020-10-21","18:00:00",""
"2107333","3.079","","3.079","","475.9778","","90","","90","","120","","3907.84","","","","","","","","","","","","","2","R 3 m :H","R 3 -2""","160","","Si C","","- C Si -","- C Si -","- C189 Si189 -","189","10.5","","Dubey, M.; Ram, U.S.; Singh, G.","A new polytype of silicon carbide, 189R","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1548","1550","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107334","5.15463","","5.15463","","5.15463","","90","","90","","90","","136.96","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Zr0.758 Y0.242 O1.879","","- O1.7096 Y0.242 Zr0.7576 -","- O1.7096 Y0.242 Zr0.7576 -","- O6.8384 Y0.968 Zr3.0304 -","4","0.0208333","","Ishizawa, N.; Hayashi, M.; Matsushima, Y.; Ueki, M.","Synchrotron radiation study of yttria-stabilized zirconia, Zr0.758 Y0.242 O1.879","Acta Crystallographica B (39,1983-)","1999","55","","726","735","","","","","","","","","","","","","","","","","","","","","","has coordinates","172770","2020-10-21","18:00:00",""
"2107335","19.07","","10.42","","8.98","","90","","90","","90","","1784.41","","","","","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","Ni (S C (N H2)2)4 S2 O3 H2 O","","- C4 H18 N8 Ni O4 S6 -","- C4 H18 N8 Ni O4 S6 -","- C16 H72 N32 Ni4 O16 S24 -","4","1","","Gasparri, G.F.; Mangia, A.; Musatti, A.; Nardelli, M.","The Crystal and Molecular Structure of Tetra(thiourea)nickel(II) Thiosulphate Monohydrate","Acta Crystallographica B (24,1968-38,1982)","1969","25","","203","213","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107336","9.432","","8.756","","48.792","","90","","92.25","","90","","4026.46","","","","","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","(Mg28.25 Sc3.81 Co4.36) (Li1.4 Si.49) Si36 O112","","- Co4.36 Li1.4 Mg28.25 O112 Sc3.81 Si36.49 -","- Co4.36 Li1.392 Mg28.24 O112 Sc3.82 Si36.488 -","- Co8.72 Li2.784 Mg56.48 O224 Sc7.64 Si72.976 -","2","0.25","","Takeuchi, Y.; Ito, J.; Kudoh, Y.","New Series of Superstructures Based on Clinopyroxene. I. The Structure of the 'Enstatite-IV' Series, (Mg(x-12)/3 Sc4) (Li4/3 Si(x-4)/3) Ox, with x = 100, 112 or 124","Acta Crystallographica B (39,1983-)","1984","40","","115","125","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107337","21.153","","3.8233","","19.356","","90","","119.8","","90","","1358.4","","","","","","","","","","","","","2","P 1 2/m 1","-P 2y","10","","","","- Nb2 O5 -","- Nb2 O5 -","- Nb28 O70 -","14","3.5","","Kato, K.","Structure refinement of h-Nb2 O5","Acta Crystallographica B (24,1968-38,1982)","1976","32","","764","767","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107338","9.723","","7.228","","23.751","","90","","95.79","","90","","1660.65","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","((Mg (N H2 C O N H2)6) Br2) (N H2 C O N H2)4","","- C10 H40 Br2 Mg N20 O10 -","- C10 H40 Br2 Mg N20 O10 -","- C20 H80 Br4 Mg2 N40 O20 -","2","0.5","","Lebioda, L.; Stanicka, K.; Sliwinski, J.","Hexakis(urea)magnesium bromide - urea(1/4)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","157","158","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107339","12.111","","12.111","","12.111","","90","","90","","90","","1776.4","","","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","Y3 Al3.08 Ga1.92 O12","","- Al3.08 Ga1.92 O12 Y3 -","- Al3.081 Ga1.919 O12 Y3 -","- Al24.648 Ga15.352 O96 Y24 -","8","0.0833333","","Marezio, M.; Remeika, J.P.; Dernier, P.D.","Cation Distribution in Y3 Al5-c Gac O12 Garnet","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1670","1674","","","","","","","","","","","","","","","","","","","","","","has coordinates","173006","2020-10-21","18:00:00",""
"2107340","18.261","","18.261","","18.261","","90","","90","","90","","6089.39","","","","","","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","(N H4)4 (Fe (C N)6) (H2 O)1.5","","- C6 H19 Fe N10 O1.5 -","- C6 H19 Fe N10 O1.5 -","- C96 H304 Fe16 N160 O24 -","16","0.166667","","Morosin, B.","The hydrate of ammonium ferrocyanide and possible ionic transport mechanism","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3730","3731","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2107341","21.8","","21.8","","21.8","","90","","90","","90","","10360.2","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","(Co (N H3)6)4 Cu5 Cl17","","- Cl17 Co4 Cu5 H72 N24 -","- Cl16.62 Co4 Cu5 H72 N24 -","- Cl132.96 Co32 Cu40 H576 N192 -","8","0.0833333","","Murray-Rust, P.","The Crystal Structure of (Co (N H3)6)4 Cu5 Cl17: A Twinned Cubic Crystal","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2559","2566","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2107342","16.198","","13.842","","9.963","","90","","90","","90","","2233.83","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","((Co (N H3)5)2 O2) H3 (S O4)4","","- Co2 H33 N10 O18 S4 -","- Co2 H33 N10 O18 S4 -","- Co8 H132 N40 O72 S16 -","4","1","","Schaefer, W.P.; Ealick, S.E.; Marsh, R.E.","A reinvestigation of the structure of mue-hyperoxo-bis(pentaamminecobalt) tris(hydrogensulfate) monosulfate at room temperature and at 17 K","Acta Crystallographica B (24,1968-38,1982)","1981","37","","34","38","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107343","12.195","","36.74","","3.951","","90","","90","","90","","1770.22","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","Nb22 W20 O102","","- Nb22 O102 W20 -","- Nb21.924 O102 W20.076 -","- Nb21.924 O102 W20.076 -","1","0.125","","Stephenson, N.C.","A Structural Investigation of Some Stable Phases in the Region Nb2 O5 W O3 - W O3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","637","653","","","","","","","","","","","","","","","","","","","","","","has coordinates","173050","2020-10-21","18:00:00",""
"2107344","12.195","","36.73999","","3.951","","90","","90","","90","","1770.22","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","Nb18 W16 O93","","- Nb18 O93 W16 -","- Nb18 O93 W16 -","- Nb18 O93 W16 -","1","0.125","","Stephenson, N.C.","A structural investigation of some stable phases in the region Nb2 O5 W O3 - W O3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","637","653","","","","","","","","","","","","","","","","","","","","","","has coordinates","173052","2020-10-21","18:00:00",""
"2107345","9.429","","8.748","","27.038","","90","","93.25","","90","","2226.64","","","","","","","","","","","","","5","P 1 2/a 1","-P 2ya","13","","(Mg38.63 Sc3.10) (Li1.16 Si.07) Si40 O124","","- Li1.16 Mg38.63 O124 Sc3.1 Si40.07 -","- Li1.16 Mg38.642 O124 Sc3.108 Si40.07 -","- Li1.16 Mg38.642 O124 Sc3.108 Si40.07 -","1","0.25","","Takeuchi, Y.; Ito, J.; Kudoh, Y.","New Series of Superstructures Based on Clinopyroxene. I. The Structure of the 'Enstatite-IV' Series, (Mg(x-12)/3 Sc4) (Li4/3 Si(x-4)/3) Ox, with x = 100, 112 or 124","Acta Crystallographica B (39,1983-)","1984","40","","115","125","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107346","9.429","","8.741","","21.808","","90","","91.2","","90","","1797","","","","","","","","","","","","","5","P 1 2/a 1","-P 2ya","13","","(Mg28.40 Sc4.62) Li1.33 Si32 O100","","- Li1.33 Mg28.4 O100 Sc4.62 Si32 -","- Li1.34 Mg28.58 O100 Sc4.662 Si32 -","- Li1.34 Mg28.58 O100 Sc4.662 Si32 -","1","0.25","","Takeuchi, Y.; Kudoh, Y.; Ito, J.","New Series of Superstructures Based on Clinopyroxene. I. The Structure of the 'Enstatite-IV' Series, (Mg(x-12)/3 Sc4) (Li4/3 Si(x-4)/3) Ox, with x = 100, 112 or 124","Acta Crystallographica B (39,1983-)","1984","40","","115","125","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107347","19.662","","9.755","","9.693","","90","","104.22","","90","","1802.18","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","K2 Cd (S O4)2 (H2 O)1.5","","- Cd H3 K2 O9.5 S2 -","- Cd K2 O9.5 S2 -","- Cd8 K16 O76 S16 -","8","2","","Borene, J.; Solery, J.P.","Structure cristalline de sulfates doubles hydrates de Wyrouboff","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2687","2694","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107348","19.5","","9.72","","9.63","","90","","104.5","","90","","1767.13","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","K2 Mn (S O4)2 (H2 O)1.5","","- H3 K2 Mn O9.5 S2 -","- K2 Mn O9.5 S2 -","- K16 Mn8 O76 S16 -","8","2","","Borene, J.; Solery, J.P.","Structure cristalline de sulfates doubles hydrates de Wyrouboff","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2687","2694","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107349","11.803","","11.803","","23.42","","90","","90","","90","","3262.66","","","","","","","","","","","","","4","P 42/n c m :2","-P 4ac 2ac","138","","Na3 Be Th10 F45","","- Be F45 Na3 Th10 -","- Be F45 Na3 Th10 -","- Be4 F180 Na12 Th40 -","4","0.25","","Brunton, G.","The crystal Structure of Na3 Be Th10 F45","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2976","2978","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107350","11.5","","11.5","","34.35","","90","","90","","120","","3934.17","","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","166","","H3.6 (Fe (C N)6) (H2 O)1.6","","- C6 H6.8 Fe N6 O1.6 -","- C6 Fe N6 O1.6 -","- C90 Fe15 N90 O24 -","15","0.416667","","Haser, R.; Pierrot, M.","Etude structurale de la serie des hexacyanoferrates(II,III) d'hydrogene: H3+x (Fe(II)x Fe(III)1-x (C N)6)(H2 O)y. III. La phase rhomboedr. R, H(II)0.6 Fe(II)3.6 Fe(III)0.4 (C N)6) (H2 O)1.6 et...","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2542","2547","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107351","28.98","","11.2","","6.11","","90","","92.55","","90","","1981.2","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","H3.33 (Fe0.33 Fe0.67 (C N)6) (H2 O)","","- C6 H5.33 Fe N6 O -","- C6 Fe N6 O -","- C36 Fe6 N36 O6 -","6","1.5","","Haser, R.; Penel, C.; Pierrot, M.","Etude structurale de la serie des hexacyanofarrates(II,III) d'hydrogene: H3+x (Fe(II)x Fe(III)1-x (C N)6)(H2 O)y. IV. La phase monocl. M: H3.33 Fe(II)0.33 Fe(III)0.67 (C N)6)(H2 O)2.66,...","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2548","2554","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107352","9.811","","9.893","","10.24","","85.56","","82.71","","88.71","","982.823","","","","","","","","","","","","","4","P -1","-P 1","2","","Os4 (C O)12 H4","","- C12 H4 O12 Os4 -","- C12 O12 Os4 -","- C24 O24 Os8 -","2","1","","Johnson, B.F.G.; Zuccaro, C.; Lewis, J.; Raithby, P.R.","Dodecacarbonyltetra-mue-hydrido-tetrahedro-tetraosmium","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1728","1731","","","","","","","","","","","","","","","","","","","","","","has coordinates","173122","2020-10-21","18:00:00",""
"2107353","8.99","","11.033","","12.107","","90","","90.5","","90","","1200.81","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Na2 B6 O10","","- B6 Na2 O10 -","- B6 Na2 O10 -","- B36 Na12 O60 -","6","1.5","","Krogh-Moe, J.","The crystal structure of a sodium triborate modification, beta-Na2 O (B2 O3)3","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1571","1576","","","","","","","","","","","","","","","","","","","","","","has coordinates","173130","2020-10-21","18:00:00",""
"2107354","11.961","","11.961","","8.078","","90","","90","","90","","1155.68","","","","","","","","","","","","","4","P 42/m n m","-P 4n 2n","136","","(N H3)5 Co O2 Co (N H3)5 (N O3)5","","- Co2 H30 N15 O17 -","- Co2 H30 N15 O17 -","- Co4 H60 N30 O34 -","2","0.125","","Marsh, R.E.; Schaefer, W.P.","The Crystal Structure of Decaammine-mue-peroxo-dicobalt Pentanitrate","Acta Crystallographica B (24,1968-38,1982)","1968","24","","246","251","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107355","11.592","","7.309","","9.825","","111.27","","99.91","","92.46","","759.104","","","","","","","","","","","","","7","P -1","-P 1","2","","K5 (Au5 (C N)10 I2) (H2 O)2","","- C10 H4 Au5 I2 K5 N10 O2 -","- C10 H4 Au5 I2 K5 N10 O2 -","- C10 H4 Au5 I2 K5 N10 O2 -","1","0.5","","Bertinotti, C.; Bertinotti, B.","Structure cristalline du complex a valence mixte Au(III) iodocyanure-Au(I) cyanure (1:4) de potassium dihydrate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2635","2639","","","","","","","","","","","","","","","","","","","","","","has coordinates","188742","2020-10-21","18:00:00",""
"2107356","6.837","","7.37","","7.283","","98.77","","101.85","","120.33","","295.405","","","","","","","","","","","","","4","P -1","-P 1","2","","Na2 (B2 (O2)2 (O H)4 ) (H2 O)6","","- B2 H16 Na2 O14 -","- B2 H16 Na2 O14 -","- B2 H16 Na2 O14 -","1","0.5","","Carrondo, M.A.A.F.de.C.T.; Skapski, A.C.","Refinement of the X-ray Crystal Structure of the Industrial Bleaching Agent Disodium Tetrahydroxo-di-mue-peroxo-diborate Hexahydrate, Na2 (B2 (O2)2 (O H)4 ) * (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3551","3554","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107357","12.1","","16.64","","12.52","","90","","90","","90","","2520.83","","","","","","","","","","","","","3","I 2 m b","I -2b 2","46","","P Cl4 Te Cl5","","- Cl9 P Te -","- Cl9 P Te -","- Cl72 P8 Te8 -","8","1","","Collins, P.H.; Webster, M.","The crystal structure of the 1:1 compound formed between phosphorus pentachloride and tellurium tetrachloride, Cl9 P Te","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1260","1264","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107358","14.165","","17.59","","10.205","","90","","90","","90","","2542.7","","","","","","","","","","","","","4","C m c e","-C 2ac 2","64","","Na2 Mg2 Si6 O15","","- Mg2 Na2 O15 Si6 -","- Mg2 Na2 O15 Si6 -","- Mg16 Na16 O120 Si48 -","8","0.5","","Cradwick, M.E.; Taylor, H.F.W.","The crystal structure of Na2 Mg2 Si6 O15","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3583","3587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107359","17.779","","18.015","","3.9209","","90","","90","","90","","1255.82","","","","","","","","","","","","","4","C m 2 m","C -2 -2","38","","Pb3.65 K2.35 (Nb5 O15)","","- K2.35 Nb5 O15 Pb3.65 -","- K2.35 Nb5 O15 Pb3.65 -","- K9.4 Nb20 O60 Pb14.6 -","4","0.5","","Sciau, P.; Calvarin, G.; Ravez, J.","Structures des phases paraelectriques et ferroelectriques de Pb2 K Nb5 O15","Acta Crystallographica B (39,1983-)","1999","55","","459","466","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107360","5.619","","5.619","","34.084","","90","","90","","120","","931.964","","","","","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","Ba.82 Mg.63 Al10.37 O17","","- Al10.37 Ba0.82 Mg0.63 O17 -","- Al10.36 Ba0.817 Mg0.64 O17 -","- Al31.08 Ba2.451 Mg1.92 O51 -","3","0.0833333","","Thomas, J.O.; Alden, M.; McIntyre, G.J.; Farrington, G.C.","Short-range-ordering in the Ba2+ ion distribution in Ba2+ beta''-alumina at 295 K","Acta Crystallographica B (39,1983-)","1984","40","","208","213","","","","","","","","","","","","","","","","","","","","","","has coordinates","173218","2020-10-21","18:00:00",""
"2107361","10.78","","10.78","","10.78","","90","","90","","90","","1252.73","","","","","","","","","","","","","3","I -4 3 m","I -4 2 3","217","","Tl O F","","- F O Tl -","- F O Tl -","- F32 O32 Tl32 -","32","0.666667","","Vlasse, M.; Grannec, J.; Portier, J.","The crystal structure of thallium oxyfluoride, Tl O F","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3426","3428","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107363","6.804","","9.62","","13.527","","94.206","","95.57","","110.469","","820.1","","","","","","","","","","","","","4","P -1","-P 1","2","","Os3 (C O)9 Se2","","- C9 O9 Os3 Se2 -","- C9 O9 Os3 Se2 -","- C18 O18 Os6 Se4 -","2","1","","Johnson, B.F.G.; Lewis, J.; Lodge, P.G.; Raithby, P.R.","Di-mue3-selenido-tris(tricarbonylosmium)(2 Os-Os)","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1731","1733","","","","","","","","","","","","","","","","","","","","","","has coordinates","173257","2020-10-21","18:00:00",""
"2107364","10.49","","10.49","","21.24","","90","","90","","120","","2024.12","","","","","","","","","","","","","6","P 63/m","-P 6c","176","","K Na22 (Cl (C O3)2 (S O4)9)","","- C2 Cl K Na22 O42 S9 -","- C2 Cl K Na22 O42 S9 -","- C4 Cl2 K2 Na44 O84 S18 -","2","0.166667","","Kato, K.; Saalfeld, H.","The crystal structure of hansakite, K Na22 (Cl (C O3)2 (S O4)9) and its relation to the K2 S O4 I structure type","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3614","3617","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107365","19.804","","19.804","","12.359","","90","","90","","120","","4197.78","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Bi4 Cl2 S5 -","- Bi4 Cl1.99944 S4.99968 -","- Bi60 Cl29.9916 S74.9952 -","15","0.833333","","Kraemer, V.","Structure of Bismuth Chloride Sulphide Bi4 Cl2 S5","Acta Crystallographica B (24,1968-38,1982)","1979","35","","139","140","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107366","6.484","","9.604","","10.413","","89.28","","102.75","","101.25","","619.985","","","","","","","","","","","","","3","P -1","-P 1","2","","K2 O (B2 O3)2","","- B4 K2 O7 -","- B4 K2 O7 -","- B16 K8 O28 -","4","2","","Krogh-Moe, J.","The crystal structure of potassium biborate, K2 O (B2 O3)2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3089","3093","","","","","","","","","","","","","","","","","","","","","","has coordinates","173268","2020-10-21","18:00:00",""
"2107367","9.628","","19.256","","6.764","","90","","90","","120","","1086.02","","","","","","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","Ca5 (P O4)3 Cl","","- Ca5 Cl O12 P3 -","- Ca5 Cl O12 P3 -","- Ca20 Cl4 O48 P12 -","4","1","","Mackie, P.E.; Elliott, J.C.; Young, R.A.","Monocline structure of synthetic Ca5 (P O4)3 Cl, chlorapatite","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1840","1848","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107368","11.959","","11.959","","11.959","","90","","90","","90","","1710.35","","","","","","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","Na3 Sb S4 (D2 O)9","","- D18 Na3 O9 S4 Sb -","- D18 Na3 O9 S4 Sb -","- D72 Na12 O36 S16 Sb4 -","4","0.333333","","Mereiter, K.; Preisinger, A.; Guth, H.","Hydrogen Bonds in Schlippe's Salt: Refinement of the Crystal Structures of Na3 Sb S4 (H2 O)9 by X-Ray Diffraction and Na3 Sb S4 (D2 O)9 by Neutron Diffractionat Room Temperature","Acta Crystallographica B (24,1968-38,1982)","1979","35","","19","25","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107369","9.36","","9.36","","36.48","","90","","90","","120","","2767.82","","","","","","","","","","","","","5","R -3 :H","-R 3","148","","Ca13 Si10 O28 F10 (H2 O)6","","- Ca13 F10 H12 O34 Si10 -","- Ca13 F10 O34 Si10 -","- Ca39 F30 O102 Si30 -","3","0.166667","","Merlino, S.","The crystal structure of zeophyllite","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2726","2732","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107370","7.702","","10.38","","9.402","","89.41","","109.57","","114.26","","638.561","","","","","","","","","","","","","3","P -1","-P 1","2","","Na2 (Cr2 O7)","","- Cr2 Na2 O7 -","- Cr2 Na2 O7 -","- Cr8 Na8 O28 -","4","2","","Panagiotopoulos, N.C.; Brown, I.D.","The crystal structure of beta-Na2 Cr2 O7","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1352","1357","","","","","","","","","","","","","","","","","","","","","","has coordinates","173294","2020-10-21","18:00:00",""
"2107371","12.947","","11.133","","10.037","","90","","93.42","","90","","1444.15","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Na Rb Cr2 O7","","- Cr2 Na O7 Rb -","- Cr2 Na O7 Rb -","- Cr16 Na8 O56 Rb8 -","8","2","","Panagiotopoulos, N.C.; Brown, I.D.","Sodium rubidium dichromate and sodium cesium dichromate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2880","2882","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107372","8.138","","12.789","","7.156","","94.33","","116.57","","87.65","","664.194","","","","","","","","","","","","","4","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","Na Al Si3 O8","","- Al Na O8 Si3 -","- Al Na O8 Si3 -","- Al4 Na4 O32 Si12 -","4","","","Ribbe, P.H.; Megaw, H.D.; Ferguson, R.B.; Taylor, W.H.; Traill, R.J.","The albite structures","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1503","1518","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107373","5.17","","8.97","","20.19","","90","","92.8","","90","","935.191","","","","","","","","","","","","","6","C 1 c 1","C -2yc","9","","Al2 Si2 O5 (O H)4 (H C O N H2)","","- C H7 Al2 N O10 Si2 -","- C Al2 N O10 Si2 -","- C4 Al8 N4 O40 Si8 -","4","1","","Adams, J.M.; Jefferson, D.A.","The Crystal Structure of a Dickite: Formamide Intercalate Al2 Si2 O5 (O H)4 (H C O N H2)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1180","1183","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107374","12.765","","12.765","","8.002","","90","","90","","90","","1303.89","","","","","","","","","","","","","4","P 42 b c","P 4c -2ab","106","","K0.54 (Mn.54 Fe.46) F3","","- F3 Fe0.46 K0.54 Mn0.54 -","- F3 Fe0.46 K0.54 Mn0.54 -","- F60 Fe9.2 K10.8 Mn10.8 -","20","2.5","","Banks, E.; Williams, G.J.B.; Nakajima, S.","The crystal structure of K0.54 (Mn, Fe) F3 at room temperature","Acta Crystallographica B (24,1968-38,1982)","1979","35","","46","49","","","","","","","","","","","","","","","","","","","","","","has coordinates","173319","2020-10-21","18:00:00",""
"2107375","13.4","","13.4","","3.28","","90","","90","","133","","430.736","","","","","","","","","","","","","3","P 1 1 2","P 2","3","","","","- Cu2 In2 O5 -","- Cu2 In2 O5 -","- Cu8 In8 O20 -","4","2","","Bergerhoff, G.; Kasper, H.","Die Kristallstruktur des Kupfer - Indium - Oxids, Cu2 In2 O5","Acta Crystallographica B (24,1968-38,1982)","1968","24","","388","391","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107376","13.132","","13.132","","16.668","","90","","90","","90","","2874.39","","","","","","","","","","","","","6","I -4 2 d","I -4 2bw","122","","(N H4)9 Cl2 (Ag (S2 O3)4)","","- Ag Cl2 H36 N9 O12 S8 -","- Ag Cl2 N9 O12 S8 -","- Ag4 Cl8 N36 O48 S32 -","4","0.25","","Bigoli, F.; Camellini, T.M.; Tiripicchio, A.","Crystal and molecular structure of ennea-ammonium dichloride tetrathiosulfatoargentate, (N H4)9 Cl2 (Ag (S2 O3)4)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2079","2083","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107377","9.21","","9.15","","22.6","","90","","106.1","","90","","1829.84","","","","","","","","","","","","","1","P 1 2/c 1","-P 2yc","13","","","","- P -","- P -","- P84 -","84","21","","Thurn, H.; Krebs, H.","Ueber Struktur und Eigenschaften der Halbmetalle. XXII. Die Kristallstruktur des Hittorfschen Phosphors","Acta Crystallographica B (24,1968-38,1982)","1969","25","","125","135","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107378","7.583","","15.409","","18.789","","90","","90","","90","","2195.43","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Tl4 Mo8 O26","","- Mo8 O26 Tl4 -","- Mo8 O26 Tl4 -","- Mo32 O104 Tl16 -","4","0.5","","Toledano, P.; Touboul, M.","Structure Cristalline du Tetramolybdate de Thallium(I), Tl2 Mo4 O13","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3547","3551","","","","","","","","","","","","","","","","","","","","","","has coordinates","173341","2020-10-21","18:00:00",""
"2107379","9.752","","9.752","","19.216","","90","","90","","90","","1827.47","","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","Zr9 S2","","- S2 Zr9 -","- S2 Zr9 -","- S16 Zr72 -","8","0.25","","Cheng Horng, Y.; Franzen, H.F.","The crystal structure of Zr9 S2","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1399","1404","","","","","","","","","","","","","","","","","","","","","","has coordinates","173351","2020-10-21","18:00:00",""
"2107380","15.32","","16.63","","9.3","","90","","90","","90","","2369.38","","","","","","","","","","","","","5","P b a m","-P 2 2ab","55","","H K8 Rh3 Br18 (H2 O)10","","- Br18 H21 K8 O10 Rh3 -","- Br18 K8 O10 Rh3 -","- Br36 K16 O20 Rh6 -","2","0.25","","Coetzer, J.; Robb, W.; Bekker, P.; Bekker, Z.","The crystal and molecular structure of H K8 Rh3 Br18 (H2 O)10","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3587","3591","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107381","17.19","","8.975","","10.921","","90","","128.59","","90","","1316.96","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","K3 H (H2 P2 O7)2","","- H5 K3 O14 P4 -","- H5 K3 O14 P4 -","- H20 K12 O56 P16 -","4","0.5","","Dumas, Y.","Structure cristalline de l'hydrogeno bis(dihydrogenopyro-phosphate) tripotassique: K3 H (H2 P2 O7)2","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3514","3519","","","","","","","","","","","","","","","","","","","","","","has coordinates","173366","2020-10-21","18:00:00",""
"2107382","9.246","","12.688","","7.684","","90","","113.51","","90","","826.607","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Ca (N O3)2 (N H2 C O N H2)4","","- C4 H16 Ca N10 O10 -","- C4 H16 Ca N10 O10 -","- C8 H32 Ca2 N20 O20 -","2","0.5","","Lebioda, L.","Calcium Nitrate Tetraurea","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1583","1586","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107383","7.393","","7.393","","17.51","","90","","90","","90","","957.034","","","","","","","","","","","","","4","I 4/m m m","-I 4 2","139","","Cs3 (O (Re Cl5)2)","","- Cl10 Cs3 O Re2 -","- Cl10 Cs3 O Re2 -","- Cl20 Cs6 O2 Re4 -","2","0.0625","","Lis, T.; Jezowska-Trzebiatowska, B.","The crystal and molecular structure of a new type of paramagnetic binuclear rhenium(IV) compound. Cs3 Re2 O Cl10","Acta Crystallographica B (24,1968-38,1982)","1976","32","","867","869","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107384","18.938","","7.399","","18.88","","90","","90","","90","","2645.51","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Cl2 (C F3) Se Cl2 Se (C F3) Cl2","","- C2 Cl6 F6 Se2 -","- C2 Cl6 F6 Se2 -","- C16 Cl48 F48 Se16 -","8","1","","Marsden, C.J.; Sheldrick, G.M.; Taylor, R.","Trifluoromethylseleniumtrichloride","Acta Crystallographica B (24,1968-38,1982)","1977","33","","139","141","","","","","","","","","","","","","","","","","","","","","","has coordinates","173406","2020-10-21","18:00:00",""
"2107385","11.58","","18.54","","10.48","","90","","90","","90","","2249.99","","","","","","","","","","","","","4","C c m e","-C 2ac 2ac","64","","Na6 (P6 O18) (H2 O)6","","- H12 Na6 O24 P6 -","- Na6 O24 P6 -","- Na24 O96 P24 -","4","0.25","","McAdam, A.; Jost, K.H.; Beagley, B.","Refinement of the structure of sodium hexametaphosphate hexahydrate, Na6 (P6 O18) (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2740","2743","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107386","8.74","","8.74","","14.52","","90","","90","","90","","1109.15","","","","","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","(Co (S C N) (N H3)5) Cl2 H2 O","","- C H17 Cl2 Co N6 O S -","- C H17 Cl2 Co N6 O S -","- C4 H68 Cl8 Co4 N24 O4 S4 -","4","1","","Snow, M.R.; Boomsma, R.F.","The crystal structures and isomerisation of the linkage isomers thiocyanato- and isothiocyanatopenta-amminecobalt(III) dichloride, (Co (S C N) (N H3)5) Cl2 H2 O and (Co (N C S) (N H3)5) Cl","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1908","1913","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2107387","12.013","","8.1","","13.45","","90","","106.28","","90","","1256.28","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Mn (H2 P O2)2 (H2 O)","","- H6 Mn O5 P2 -","- Mn O5 P2 -","- Mn8 O40 P16 -","8","2","","Weakley, T.J.R.","The crystal structures of manganese(II) phosphinate monohydrate, zinc phosphinate monohydrate, and anhydrous zinc phosphinate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","42","45","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107388","6.905","","7.285","","10.976","","97.2","","104.15","","88.11","","531.15","","","","","","","","","","","","","5","P -1","-P 1","2","","Zn (Pb (I O3)6) (H2 O)6","","- H12 I6 O24 Pb Zn -","- I6 O24 Pb Zn -","- I6 O24 Pb Zn -","1","0.5","","Zloczysti, S.; Hartl, H.; Frydrych, R.","Die Kristallstruktur von Zinkhexajodatoplumbat(IV)-Hexahydrat","Acta Crystallographica B (24,1968-38,1982)","1976","32","","753","758","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107389","11.8395","","11.8395","","6.8012","","90","","90","","120","","825.625","","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","(Pr (H2 O)9) (Br O3)3","","- Br3 H18 O18 Pr -","- Br3 H18 O18 Pr -","- Br6 H36 O36 Pr2 -","2","0.0833333","","Albertsson, J.; Elding, L.I.","The geometry of the nonaaqualanthanoid(3+) complex in the solid bromates and ethyl sulphates","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1460","1469","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107390","11.7056","","11.7056","","6.6474","","90","","90","","120","","788.805","","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","194","","(Yb (H2 O)9) (Br O3)3","","- Br3 H18 O18 Yb -","- Br3 H18 O18 Yb -","- Br6 H36 O36 Yb2 -","2","0.0833333","","Albertsson, J.; Elding, L.I.","The geometry of the nonaaqualanthanoid(3+) complex in the solid bromates and ethyl sulphates","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1460","1469","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107391","9.82","","7.04","","5.36","","90","","90","","90","","370.552","","","","","","","","","","","","","4","P n 21 a","P -2ac -2n","33","","(Cd4 Na (V O4)3).3333","","- Cd1.3332 Na0.3333 O3.9996 V0.9999 -","- Cd1.3333 Na0.3333 O4 V -","- Cd5.3332 Na1.3332 O16 V4 -","4","1","","Ben Amara, M.; Vlasse, M.; Olazcuaga, R.; le Flem, G.","The Crystal Structure of Cadmium Sodium Orthovanadate Cd4 Na (V O4)3","Acta Crystallographica B (24,1968-38,1982)","1979","35","","50","52","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107392","12.01","","12.01","","3.936","","90","","90","","90","","567.729","","","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","","Sc5 Co4 Si10","","- Co4 Sc5 Si10 -","- Co4 Sc5 Si10 -","- Co8 Sc10 Si20 -","2","0.125","","Braun, H.F.; Braun, R.M.; Yvon, K.","Sc5 T4 Si10 (T= Co, Rh, Ir) and Y5 T4 Ge10 (T= Os, Ir) with a new tetragonal structure type","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2397","2399","","","","","","","","","","","","","","","","","","","","","","has coordinates","173810","2020-10-21","18:00:00",""
"2107393","8.881","","14.547","","11.975","","90","","90","","90","","1547.07","","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Rb2 U O2 F4 (H2 O)","","- F4 H2 O3 Rb2 U -","- F4 O3 Rb2 U -","- F32 O24 Rb16 U8 -","8","1","","Brusset, H.; Rubinstein-Auban, A.; Dao, N.Q.","Structure cristalline de Rb2 U O2 F4 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2617","2619","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107394","16.912","","13.946","","4.079","","90","","90","","90","","962.052","","","","","","","","","","","","","3","P 21 21 2","P 2 2ab","18","","La3 In S6","","- In La3 S6 -","- In La3 S6 -","- In4 La12 S24 -","4","1","","Carre, D.; Guittard, M.; Adolphe, C.","Structure cristalline du sulfure de lanthane et d'indium La3 In S6","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3499","3501","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107395","16.167","","3.917","","11.111","","90","","94.044","","90","","701.865","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- Bi2 In4 S9 -","- Bi2 In4 S9 -","- Bi4 In8 S18 -","2","0.5","","Chapuis, G.; Gnehm, C.; Kraemer, V.","Crystal structure and crystal chemistry of bismuth indium sulphide, Bi2 In4 S9","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3128","3130","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107396","3.728","","8.841","","12.659","","90","","109.1","","90","","394.262","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","O C (N H N H2)2","","- C H6 N4 O -","- C H6 N4 O -","- C4 H24 N16 O4 -","4","1","","Domiano, P.; Pellinghelli, M.A.; Tiripicchio, A.","Crystal and molecular structure of carbohydrazide","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2495","2498","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107397","6.545","","6.545","","11.69","","90","","90","","120","","433.675","","","","","","","","","","","","","5","P -3 1 m","-P 3 2","162","","H3.5 (Fe0.5 Fe0.5 (C N)6) H2 O","","- C6 H5.5 Fe N6 O -","- C6 Fe N6 O1.0002 -","- C12 Fe2 N12 O2.0004 -","2","0.166667","","Haser, R.; Pierrot, M.","Etude structurale de la serie des hexacyanoferrates (II,III) d'hydrogene: H3+x (Fe(II)x Fe1-X(III) (C N)6) (H2 O)y. La phase hexagonale 2H: H3.5 (Fe(II)0.5 Fe(III)0.5 (C N)6) H2 O:L'ion hydronium (H...","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2538","2542","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107398","13.6235","","5.8322","","10.7053","","90","","91.26","","90","","850.384","","","","","","","","","","","","","5","I 1 2/c 1","-I 2yc","15","","Cs Na2 Cl3 (H2 O)2","","- Cl3 Cs H4 Na2 O2 -","- Cl3 Cs H4 Na2 O2 -","- Cl12 Cs4 H16 Na8 O8 -","4","0.5","","Evans, H.T.jr.; Konnert, J.A.; Chou, I.M.; Romankiw, L.A.","A Crystal Chemical Study of the System Cs Cl - Na Cl - H2 O; Structures of the Cs Cl Derivative Compounds Cs1-x (Na H2 O)x Cl, Cs Na2 Cl3 (H2 O)2, and Cs2 Ca Cl4 (H2 O)2","Acta Crystallographica B (39,1983-)","1984","40","","86","92","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107399","14.508","","5.471","","8.667","","90","","90","","90","","687.928","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","N H4 Fe (Cr O4)2","","- Cr2 Fe H4 N O8 -","- Cr2 Fe N O8 -","- Cr8 Fe4 N4 O32 -","4","0.5","","Hardy, A.M.; Gaboriaud, F.","La serie M(I) M(III) (X O4)2 (H2 O)n. Structure cristalline du chromate de fer et d'ammonium, N H4 Fe (Cr O4)2 beta","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2329","2332","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107400","15.1","","6.594","","8.611","","90","","90","","90","","857.392","","","","","","","","","","","","","5","P c a 21","P 2c -2ac","29","","K2 H (I O3)2 Cl","","- Cl H I2 K2 O6 -","- Cl I2 K2 O6 -","- Cl4 I8 K8 O24 -","4","1","","Lanfredi, A.M.M.; Pellinghelli, M.A.; Tiripicchio, A.","The crystal structure of dipotassium hydrogen diiodate(V) chloride","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1822","1826","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107401","7.0445","","6.9661","","9.8699","","90","","90","","90","","484.343","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Cu8 Ge S6 -","- Cu8 Ge S6 -","- Cu16 Ge2 S12 -","2","0.5","","Onoda, M.; Sato, A.; Chen, X.-A.; Wada, H.; Kato, K.","Structure refinement of Cu8 GeS 6 using x-ray diffraction data from a multiple-twinned crystal","Acta Crystallographica B (39,1983-)","1999","55","","721","725","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107402","6.515","","6.515","","6.515","","90","","90","","90","","276.531","","","","","","","","","","","","","2","P 43 3 2","P 4acd 2ab 3","212","","Sr Si2","","- Si2 Sr -","- Si2 Sr -","- Si8 Sr4 -","4","0.166667","","Pringle, G.E.","The structure of Sr Si2: a crystal of class O (432)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2326","2328","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107403","7.659","","14.613","","6.875","","90","","90","","90","","769.457","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Cu3 (Mo2 O9)","","- Cu3 Mo2 O9 -","- Cu3 Mo2 O9 -","- Cu12 Mo8 O36 -","4","0.5","","Kihlborg, L.; Norrestam, R.","The symmetry of Cu3 Mo2 O9","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3097","3097","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107404","9.223","","9.223","","10.536","","90","","90","","90","","896.231","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(N2 H5)3 (Cr F6)","","- Cr F6 H15 N6 -","- Cr F6 N6 -","- Cr4 F24 N24 -","4","1","","Kojic-Prodic, B.; Liminga, R.; Scavnicar, S.; Sljukic, M.","The crystal structure of trihydrazinium hexafluorochromate, (N2 H5)3 Cr F6","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2028","2032","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107405","13.248","","8.345","","9.004","","90","","104.6","","90","","963.29","","","","","","","","","","","","","3","P 1 21/c 1 (2*a+c,b,c)","-P 2ybc (1/2*x,y,-1/2*x+z)","14","","Co2 (P2 O7)","","- Co2 O7 P2 -","- Co2 O7 P2 -","- Co16 O56 P16 -","8","","","Krishnamachari, N.; Calvo, C.","The crystal structure of cobalt diphosphate","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2883","2885","","","","","","","","","","","","","","","","","","","","","","has coordinates","173954","2020-10-21","18:00:00",""
"2107406","10.09","","13.734","","13.815","","90","","90.22","","90","","1914.41","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","((N H3)4 Co (N H2) Br Co (N H3)4) Br4 (H2 O)2","","- Br5 Co2 H30 N9 O2 -","- Br5 Co2 H30 N9 O2 -","- Br20 Co8 H120 N36 O8 -","4","0.5","","Kubicki, M.M.; Galdecki, Z.","Structure of mue-Amido-mue-bromo-bis(tetraamminecobalt(III)) Tetrabromide Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1898","1900","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2107407","8.703","","8.197","","8.613","","90","","90","","90","","614.438","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Cu Li (P O3)3","","- Cu Li O9 P3 -","- Cu Li O9 P3 -","- Cu4 Li4 O36 P12 -","4","1","","Laugt, M.; Tordjman, I.; Guitel, J.C.; Roudaut, M.","Structure cristalline du polyphosphate de cuivre-lithium Cu Li (P O3)3","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2352","2358","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107408","9.398","","13.304","","7.717","","90","","95.62","","90","","960.226","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Na2 Cu (P O3)4","","- Cu Na2 O12 P4 -","- Cu Na2 O12 P4 -","- Cu4 Na8 O48 P16 -","4","0.5","","Laugt, M.; Bassi, G.; Guitel, J.C.; Tordjman, I.","Structure cristalline du polyphosphate de cuivresodium, Cu Na2 (P O3)4","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2721","2725","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107409","11.055","","12.278","","5.785","","90","","90","","90","","785.217","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Ba Na (P3 O9)","","- Ba Na O9 P3 -","- Ba Na O9 P3 -","- Ba4 Na4 O36 P12 -","4","1","","Martin, C.; Mitschler, A.","Structure cristalline du trimetaphosphate de baryum sodium Ba Na P3 O9","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2348","2352","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107410","10.363","","13.292","","6.88","","90","","90","","90","","947.686","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","K2 (Ru (N O) Cl5)","","- Cl5 K2 N O Ru -","- Cl5 K2 N O Ru -","- Cl20 K8 N4 O4 Ru4 -","4","1","","Veal, J.T.; Hodgson, D.J.","The crystal and molecular structure of Potassium pentachloronitrosylruthenate(II), K2 (Ru (N O) Cl5)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3525","3529","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107411","5.64","","10.579","","7.462","","90","","97.817","","90","","441.087","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Cu (N H3)2 (C O3))","","- C H6 Cu N2 O3 -","- C H6 Cu N2 O3 -","- C4 H24 Cu4 N8 O12 -","4","1","","Meyer, M.H.; Singh, P.; Hatfield, W.E.","The crystal and molecular structure of carbonatodiammine copper (II), Cu (N H3)2 C O3","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1607","1613","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107412","10.307","","7.748","","9.609","","90","","100.8","","90","","753.77","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Tl H5 (P O4)2","","- H5 O8 P2 Tl -","- H5 O8 P2 Tl -","- H20 O32 P8 Tl4 -","4","0.5","","Oddon, Y.; Tranquard, A.; Vignalou, J.R.; Pepe, G.","Structure d'Hydrogenoorthophosphates de Thallium(I). Structure du Pentahydrogenoorthophosphate de Thallium(I) Tl H5 (P O4)2","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3510","3514","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107413","8.6497","","6.4614","","5.7353","","119.003","","110.853","","94.146","","249.943","","","","","","","","","","","","","5","P -1","-P 1","2","","Ca P O3 F (H2 O)2","","- Ca F H4 O5 P -","- Ca F H4 O5 P -","- Ca2 F2 H8 O10 P2 -","2","1","","Perloff, A.","The crystal structures of hydrated calcium and ammonium monofluorophosphates: Ca P O3 (H2 O)2 and (N H4)2 P O3 F (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2183","2191","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107414","11.164","","11.164","","11.336","","90","","90","","120","","1223.57","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","K2 Ge (I O3)6","","- Ge I6 K2 O18 -","- Ge I6 K2 O18 -","- Ge3 I18 K6 O54 -","3","0.166667","","Schellhaas, F.; Hartl, H.; Frydrych, R.","Die Kristallstruktur von Kaliumhexajodatogermanat(IV)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2834","2838","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107415","8.817","","9.033","","13.305","","90","","90","","90","","1059.66","","","","","","","","","","","","","3","P m n b","-P 2bc 2a","62","","Cl2 Te S7","","- Cl2 S7 Te -","- Cl2 S7 Te -","- Cl8 S28 Te4 -","4","0.5","","Weiss, J.; Pupp, M.","Mitteilungen ueber Interchalkogen-Verbindungen. II. Die Kristall- und Molekuelstrukturen von 8,8-Dichlor-1,2,3,4,5,6,7,8-heptathiatellur(IV)-otcan, Cl2 Te S7 und von 8,8-Dibrom-1,2,3,4,5,6,7,8-heptathiatellur(VI)-octan, Br2 Te S7","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3653","3655","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107416","8.858","","9.479","","13.344","","90","","90","","90","","1120.43","","","","","","","","","","","","","3","P m n b","-P 2bc 2a","62","","Br2 Te S7","","- Br2 S7 Te -","- Br2 S7 Te -","- Br8 S28 Te4 -","4","0.5","","Weiss, J.; Pupp, M.","Mitteilungen ueber Interchalkogen-Verbindungen. II. Die Kristall- und Molekuelstrukturen von 8,8-Dichlor-1,2,3,4,5,6,7,8-heptathiatellur(IV)-octan, Cl2 Te S7 und von 8,8-Dibrom-1,2,3,4,5,6,7,8-heptathiatellur(IV)-octan, Br2 Te S7","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3653","3655","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107417","4.66","","7.79","","12.97","","90","","90","","90","","470.829","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","H3 Si O Si H3","","- H6 O Si2 -","- H6 O Si2 -","- H24 O4 Si8 -","4","1","","Barrow, M.J.; Harding, M.M.; Ebsworth, E.A.V.","The Crystal and Molecular Structures of Disiloxane (at 108 K) and Hexamethyldisiloxane (at 148 K)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2093","2099","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107418","3.84","","18.394","","9.01","","90","","110.2","","90","","597.26","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Hg (N H2 C O N H C O N H2)2 Cl2","","- C4 H10 Cl2 Hg N6 O4 -","- C4 Cl2 Hg N6 O4 -","- C8 Cl4 Hg2 N12 O8 -","2","0.5","","Birker, P.J.M.W.L.; Freeman, H.C.; Guss, J.M.; Watson, A.D.","Bis(biuret)mercury(II) Dichloride","Acta Crystallographica B (24,1968-38,1982)","1977","33","","182","184","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107419","7.936","","7.936","","7.936","","90","","90","","90","","499.81","","","","","","","","","","","","","3","P 41 3 2","P 4bd 2ab 3","213","","Cs (Be2 F5)","","- Be2 Cs F5 -","- Be2 Cs F5 -","- Be8 Cs4 F20 -","4","0.166667","","le Fur, Y.; Aleonard, S.","Structure du pentafluorodiberyllate Cs Be2 F5","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2115","2118","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107420","8.7094","","8.7094","","8.7094","","90.265","","90.265","","90.265","","660.619","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","Ba2 Bi (Bi O6)","","- Ba2 Bi2 O6 -","- Ba2 Bi2 O6 -","- Ba8 Bi8 O24 -","4","0.666667","","Cox, D.E.; Sleight, A.W.","Mixed-valent Ba2 Bi(III) Bi(V) O6: Structure and properties vs temperature","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1","10","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107421","10.857","","5.505","","10.374","","90","","137.87","","90","","415.926","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","K Fe (Cr O4)2 (H2 O)2","","- Cr2 Fe H4 K O10 -","- Cr2 Fe K O10 -","- Cr4 Fe2 K2 O20 -","2","0.25","","Gravereau, P.; Hardy, A.M.","La serie M(I) M(III) (X O4)2 (H2 O)n: Structure cristalline de K Fe (Cr O4)2 (H2 O)2, nouveau type dans la serie des chromates des fer dihydrates","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2333","2337","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107422","6.513","","6.513","","5.78","","90","","90","","120","","212.335","","","","","","","","","","","","","4","P -3 1 m","-P 3 2","162","","H3 (Fe (C N)6)","","- C6 H3 Fe N6 -","- C6 H3 Fe N6 -","- C6 H3 Fe N6 -","1","0.0833333","","Haser, R.; Pierrot, M.; de Broin, C.E.","Etude structurale de la serie des hexacyanoferrates(II,III) d'hydrogene: H3+x (Fe(II)x Fe(III)1-x (C N)6)(H2 O)y. I. Struct. cristall. des phases hexagonales H, H3 Fe(III) (C N)6 et H3 Co(III) (C N)6, par diffr.","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2530","2537","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107423","6.432","","6.432","","5.701","","90","","90","","120","","204.255","","","","","","","","","","","","","4","P -3 1 m","-P 3 2","162","","H3 Co (C N)6","","- C6 H3 Co N6 -","- C6 H3 Co N6 -","- C6 H3 Co N6 -","1","0.0833333","","Haser, R.; Pierrot, M.; de Broin, C.E.","Etude structurale de la serie des hexacyanoferrates(II,III) d'hydrogene: H3+x (Fe(II)x Fe(III)1-x (C N)6)(H2 O)y. I. Struct. cristall. des phases hexagonales H, H3 Fe(III) (C N)6 et H3 Co(III) (C N)6, par diffr.","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2530","2537","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107424","7.482","","7.482","","6.353","","90","","90","","90","","355.643","","","","","","","","","","","","","3","P -4 21 c","P -4 2n","114","","D2 (S O4) (D2 O)4","","- D10 O8 S -","- D10 O8 S -","- D20 O16 S2 -","2","0.25","","Kjaellman, T.; Olovsson, I.","Hydrogen-Bond studies. LVIII. The crystal structure of normal and deuterated sulphuric acid tetrahydrate, ((H5 O2)(+))2 (S O4)(2-) and ((D5 O2)(+))2 (S O4)(2-)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1692","1697","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107425","7.484","","7.484","","6.349","","90","","90","","90","","355.609","","","","","","","","","","","","","3","P -4 21 c","P -4 2n","114","","H2 (S O4) (H2 O)4","","- H10 O8 S -","- H10 O8 S -","- H20 O16 S2 -","2","0.25","","Kjaellman, T.; Olovsson, I.","Hydrogen-bond studies. LVIII. The crystal structure of normal and deuterated sulphuric acid tetrahydrate, ((H5 O2)(+))2 (S O4)(2-) and ((D5 O2)(+))2 (S O4)(2-)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1692","1697","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107426","11.032","","7.083","","11.166","","90","","90","","90","","872.507","","","","","","","","","","","","","7","P c a 21","P 2c -2ac","29","","(N H2 C S N H2) Cl3 Re O (H2 O)","","- C H6 Cl3 N2 O2 Re S -","- C Cl3 N2 O2 Re S -","- C4 Cl12 N8 O8 Re4 S4 -","4","1","","Lis, T.","trans-(Oxoaqua)trichlorothiourearhenium(V), Re O (H2 O) Cl3 Tu","Acta Crystallographica B (24,1968-38,1982)","1977","33","","944","946","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107427","5.829","","8.989","","9.154","","90","","90","","93.29","","478.851","","","","","","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","Na H As2 O6","","- As2 H Na O6 -","- As2 Na O6 -","- As8 Na4 O24 -","4","1","","Nguyen, H.D.; Tahar, J.","Hydrogenoarsenate de Sodium Na H As2 O6: Un Nouveau Type d'Anion Bidimensionnel Infini (As2 O6)n(2n-)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3727","3729","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107428","7.536","","8.413","","5.049","","90","","94.74","","90","","319.014","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Zn2 Co (P O4)2","","- Co O8 P2 Zn2 -","- Co O8 P2 Zn2 -","- Co2 O16 P4 Zn4 -","2","0.5","","Nord, A.G.","Crystallographic Studies of the Farringtonite-type Phases gamma-Zn2 Co (P O4)2 and gamma-(Zn.5 Co.5)3 (P O4)2","Acta Crystallographica B (39,1983-)","1984","40","","191","194","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107429","7.545","","8.406","","5.054","","90","","94.56","","90","","319.527","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Zn3 Co3 (P O4)4","","- Co3 O16 P4 Zn3 -","- Co3 O16 P4 Zn3 -","- Co3 O16 P4 Zn3 -","1","0.25","","Nord, A.G.","Crystallographic Studies of the Farringtonite-type phases gamma-Zn2 Co (P O4)2 and gamma-(Zn.5 Co.5)3 (P O4)2","Acta Crystallographica B (39,1983-)","1984","40","","191","194","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107430","7.58","","7.58","","14.77","","90","","90","","90","","848.631","","","","","","","","","","","","","6","P 4/m c c","-P 4 2c","124","","Th2 K2 Na2 Ca2 (Si16 O40)","","- Ca2 K2 Na2 O40 Si16 Th2 -","- Ca2 K2 Na2 O40 Si16 Th2 -","- Ca2 K2 Na2 O40 Si16 Th2 -","1","0.0625","","Richard, P.; Perrault, G.","Structure cristalline de l'ekanite de St-Hilaire, P.Q.","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1994","1999","","","","","","","","","","","","","","","","","","","","","","has coordinates","174190","2020-10-21","18:00:00",""
"2107431","6.298","","8.311","","12.702","","90","","98.58","","90","","657.416","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(N H4)2 P O3 F (H2 O)","","- F H10 N2 O4 P -","- F H10 N2 O4 P -","- F4 H40 N8 O16 P4 -","4","1","","Berndt, A. F.; Sylvester, J. M.","The crystal structure of ammonium monofluorophosphate: (N H4)2 P O3 F (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2191","2193","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2107432","6.46","","9.524","","8.46","","90","","99.24","","90","","513.748","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Mg (Si F6) (H2 O)6","","- F6 H12 Mg O6 Si -","- F6 H12 Mg O6 Si -","- F12 H24 Mg2 O12 Si2 -","2","0.5","","Syoyama, S.; Osaki, K.","An X-ray study of the low temperature form of Mg Si F6 (H2 O)6 and the relations between the crystal lattices of low-and high-temperature forms","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2626","2627","","","","","","","","","","","","","","","","","","","","","","has coordinates","189198","2020-10-21","18:00:00",""
"2107433","15.25","","17.8","","3.996","","90","","90","","90","","1084.71","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","U O Cl2","","- Cl2 O U -","- Cl2 O U -","- Cl24 O12 U12 -","12","1.5","","Taylor, J.C.; Wilson, P.W.","The Structure of U O Cl2 by Neutron Diffraction","Acta Crystallographica B (24,1968-38,1982)","1974","30","","175","177","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107434","14.728","","3.108","","10.012","","90","","134.27","","90","","328.166","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Ba0.7 Sn1.6 Cr1.4 O8","","- Ba0.7 Cr1.4 O8 Sn1.6 -","- Ba0.7 Cr1.4 O8 Sn1.6 -","- Ba1.4 Cr2.8 O16 Sn3.2 -","2","0.25","","Cadee, M.C.; Verschoor, G.C.","Barium tin chromium oxide, a new hollandite phase","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3554","3558","","","","","","","","","","","","","","","","","","","","","","has coordinates","174215","2020-10-21","18:00:00",""
"2107435","8.06","","12.18","","9.29","","90","","109.12","","90","","861.696","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Cs2 (U O2) F4 (H2 O)","","- Cs2 F4 H2 O3 U -","- Cs2 F4 H2 O3 U -","- Cs8 F16 H8 O12 U4 -","4","1","","Dao, N. Q.","Structure cristalline de Cs2 U O2 F4 H2 O","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2011","2015","","","","","","","","","","","","","","","","","","","","","","has coordinates","189249","2020-10-21","18:00:00",""
"2107436","7.692","","7.391","","10.49","","90","","104.15","","90","","578.278","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Zn (H2 P O2)2 (H2 O)","","- H6 O5 P2 Zn -","- O5 P2 Zn -","- O20 P8 Zn4 -","4","1","","Weakley, T.J.R.","The crystal structures of manganese(II) phosphinate monohydrate, zinc phosphinate monohydrate, and anhydrous zinc phosphinate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","42","45","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107437","6.9038","","7.5127","","5.8774","","92.28","","96.19","","65.23","","275.174","","","","","","","","","","","","","5","P -1","-P 1","2","","Cs2 Ca Cl4 (H2 O)2","","- Ca Cl4 Cs2 H4 O2 -","- Ca Cl4 Cs2 H4 O2 -","- Ca Cl4 Cs2 H4 O2 -","1","0.5","","Evans, Jr., H. T.; Konnert, J. A.; Chou, I. M.; Romankiw, L. A.","A Crystal Chemical Study of the System CsCl-NaCl-H~2~O; Structures of the CsCl Derivative Compounds Cs~1-x~(NaH~2~O)~x~Cl, CsNa~2~Cl~3~(H~2~O)~2~, and Cs~2~CaCl~4~(H~2~O)~2~","Acta Crystallographica, Section B: Structural Science","1984","40","2","86","92","10.1107/s0108768184001798","","","","","","","","","","","","","","","","","","","","","has coordinates","203505","2020-10-21","18:00:00",""
"2107438","5.504","","7.007","","19.243","","41.3","","72.5","","109.4","","216.076","","","","","","","","","","","","","2","P -1","-P 1","2","","V4 O7","","- O7 V4 -","- O7 V4 -","- O14 V8 -","2","1","","Horiuchi, H.; Morimoto, N.; Tokonami, M.; Nagasawa, K.","The crystal structure of V4 O7","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1404","1410","","","","","","","","","","","","","","","","","","","","","","has coordinates","174269","2020-10-21","18:00:00",""
"2107439","11.364","","8.0965","","4.9053","","90","","90","","90","","451.33","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","Mn2 (P O4) Cl","","- Cl Mn2 O4 P -","- Cl Mn2 O4 P -","- Cl4 Mn8 O16 P4 -","4","1","","Rea, J.R.; Kostiner, E.","The crystal structure of manganese chlorophosphate, Mn2 (P O4) Cl","Acta Crystallographica B (24,1968-38,1982)","1972","28","","2505","2509","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107440","9.579","0.003","9.806","0.002","11.612","0.004","78.66","0.02","89.44","0.03","78.85","0.04","1048.8","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H24 F N3 O8 -","- C21 H24 F N3 O8 -","- C42 H48 F2 N6 O16 -","2","1","AO5007","Zhang, Guoshun; Zhang, Li; Yang, Dezhi; Zhang, Na; He, Lan; Du, Guanhua; Lu, Yang","Salt screening and characterization of ciprofloxacin","Acta Crystallographica Section B","2016","72","1","20","28","10.1107/S2052520615018582","","","1.54178","CuKα","","0.0464","0.0431","","","0.1189","0.1236","","","","","","1.04","","","","has coordinates,has Fobs","176608","2020-10-21","18:00:00",""
"2107441","9.922","0.004","30.199","0.009","13.528","0.008","90","","109.717","0.013","90","","3816","3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C38 H46 F2 N6 O13 -","- C38 H46 F2 N6 O13 -","- C152 H184 F8 N24 O52 -","4","1","","Zhang, Guoshun; Zhang, Li; Yang, Dezhi; Zhang, Na; He, Lan; Du, Guanhua; Lu, Yang","Salt screening and characterization of ciprofloxacin","Acta Crystallographica Section B","2016","72","1","20","28","10.1107/S2052520615018582","","","1.54178","CuKα","","0.1005","0.0819","","","0.2234","0.249","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","176608","2020-10-21","18:00:00",""
"2107442","13.956","0.004","10.459","0.004","15.184","0.005","90","","108.765","0.006","90","","2098.5","1.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H22 F N3 O7 -","- C21 H22 F N3 O7 -","- C84 H88 F4 N12 O28 -","4","1","","Zhang, Guoshun; Zhang, Li; Yang, Dezhi; Zhang, Na; He, Lan; Du, Guanhua; Lu, Yang","Salt screening and characterization of ciprofloxacin","Acta Crystallographica Section B","2016","72","1","20","28","10.1107/S2052520615018582","","","1.54178","CuKα","","0.0467","0.0419","","","0.1175","0.123","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","176608","2020-10-21","18:00:00",""
"2107443","10.225","0.002","13.835","0.0006","18.56","0.007","72.83","0.04","86.82","0.06","68.03","0.05","2321.9","1.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C44 H58 F2 N6 O17 -","- C44 H58 F2 N6 O17 -","- C88 H116 F4 N12 O34 -","2","1","","Zhang, Guoshun; Zhang, Li; Yang, Dezhi; Zhang, Na; He, Lan; Du, Guanhua; Lu, Yang","Salt screening and characterization of ciprofloxacin","Acta Crystallographica Section B","2016","72","1","20","28","10.1107/S2052520615018582","","","1.54178","CuKα","","0.0962","0.0743","","","0.1904","0.2176","","","","","","1.125","","","","has coordinates,has disorder,has Fobs","176608","2020-10-21","18:00:00",""
"2107444","5.047","0.005","6.979","0.006","16.333","0.009","98.79","0.16","93.52","0.15","95.39","0.15","564.3","0.9","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","1,4-bis (5-hexyl-2-thienyl) butane-1,4 dione","","- C24 H34 O2 S2 -","- C24 H34 O2 S2 -","- C24 H34 O2 S2 -","1","0.5","GW5041","Ahmed, Maqsood; Nassour, Ayoub; Noureen, Sajida; Lecomte, Claude; Jelsch, Christian","Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model","Acta Crystallographica Section B","2016","72","1","75","86","10.1107/S2052520615019083","","","0.71073","MoKα","","0.0425","0.0425","","","0.0634","0.0719","","","","","","1.045","","","","has coordinates,has Fobs","176609","2020-10-21","18:00:00",""
"2107445","3.6047","0.0002","3.6047","0.0002","5.184","0.0004","90","","90","","90","","67.36","0.007","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.039 O2 Zr0.961 -","- Eu0.078 O4 Zr1.922 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.13","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107446","3.6053","0.0001","3.6053","0.0001","5.1843","0.0002","90","","90","","90","","67.387","0.004","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.042 O2 Zr0.958 -","- Eu0.084 O4 Zr1.916 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.33","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107447","5.164","0.001","5.206","0.001","5.325","0.001","90","","98.7","0.01","90","","141.51","0.05","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.33","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107448","3.6055","0.0001","3.6055","0.0001","5.1841","0.0003","90","","90","","90","","67.391","0.005","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.042 O2 Zr0.958 -","- Eu0.084 O4 Zr1.916 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.53","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107449","5.1623","0.0007","5.2052","0.0009","5.3229","0.0008","90","","98.63","0.008","90","","141.41","0.04","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.53","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107450","3.6059","0.0002","3.6059","0.0002","5.1838","0.0004","90","","90","","90","","67.402","0.007","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.043 O2 Zr0.957 -","- Eu0.086 O4 Zr1.914 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.69","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107451","5.1595","0.0007","5.2069","0.0008","5.3223","0.0008","90","","98.78","0.007","90","","141.31","0.04","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.69","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107452","3.6062","0.0003","3.6062","0.0003","5.1841","0.0006","90","","90","","90","","67.418","0.011","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.044 O2 Zr0.956 -","- Eu0.088 O4 Zr1.912 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.9","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107453","5.1604","0.0007","5.2072","0.0008","5.3208","0.0008","90","","98.822","0.007","90","","141.28","0.04","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.9","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107454","3.612","0.001","3.612","0.001","5.172","0.003","90","","90","","90","","67.48","0.05","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.048 O2 Zr0.952 -","- Eu0.096 O4 Zr1.904 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.75","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107455","5.1603","0.0006","5.2086","0.0007","5.3211","0.0007","90","","98.912","0.006","90","","141.29","0.03","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.75","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107456","10.116","0.003","28.856","0.008","4.8378","0.0016","90","","103.908","0.018","90","","1370.8","0.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C60 H64 N8 O12 -","4","1","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","0.42","neutrons","","0.0651","0.0651","","","0.1724","0.1724","","","","","","1.101","","","","has coordinates,has disorder,has Fobs","176610","2020-10-21","18:00:00",""
"2107457","10.144","0.004","28.891","0.011","4.847","0.002","90","","103.763","0.012","90","","1379.7","0.9","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C60 H64 N8 O12 -","4","1","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","0.71073","MoKα","","0.0936","0.0441","","","0.0743","0.0822","","","","","","0.992","","","","has coordinates,has disorder,has Fobs","176610","2020-10-21","18:00:00",""
"2107458","19.638","0.006","4.8378","0.0016","28.856","0.008","90","","90","","90","","2741.5","1.4","100","2","100","2","","","","","","","","4","C m c e","-C 2ac 2","64","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","0.5","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","","","","0.0646","0.0646","","","0.1708","0.1708","","","","","","1.069","","","","has coordinates,has disorder","176610","2020-10-21","18:00:00",""
"2107459","19.705","0.008","4.847","0.002","28.891","0.011","90","","90","","90","","2759.4","1.9","100","2","100","2","","","","","","","","4","C m c e","-C 2ac 2","64","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","0.5","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","0.71073","MoKα","","0.0693","0.0388","","","0.0686","0.0738","","","","","","1.012","","","","has coordinates,has disorder","176610","2020-10-21","18:00:00",""
"2107460","7.498","0.0015","11.058","0.002","13.789","0.003","90","","92.838","0.016","90","","1141.9","0.4","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N2 O -","- C15 H12 N2 O -","- C60 H48 N8 O4 -","4","1","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","0.42","","","0.0679","0.0679","","","0.164","0.164","","","","","","1.069","","","","has coordinates,has Fobs","176610","2020-10-21","18:00:00",""
"2107461","12.76","0.0002","8.0593","0.0001","16.6668","0.0002","90","","104.61","0.0005","90","","1658.53","0.04","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","(1)","","","- C9 H7 N O4 -","- C9 H7 N O4 -","- C72 H56 N8 O32 -","8","1","PI5027","Wang, Ai; Ashurov, Jamshid; Ibragimov, Aziz; Wang, Ruimin; Mouhib, Halima; Mukhamedov, Nasir; Englert, Ulli","Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2<i>H</i>)-yl)acetic acid","Acta Crystallographica Section B","2016","72","1","142","150","10.1107/S2052520615023690","","","0.71073","MoKα","","0.0677","0.051","","","0.1319","0.1445","","","","","","1.057","","","","has coordinates,has Fobs","176605","2020-10-21","18:00:00",""
"2107462","12.60842","0.00004","9.24278","0.00004","6.74885","0.00002","90","","104.992","0.0003","90","","759.721","0.005","291","","291","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Calcium Pyrophosphate Dihydrate","Calcium Pyrophosphate Dihydrate","","- Ca2 H4 O9 P2 -","- Ca2 H4 O9 P2 -","- Ca8 H16 O36 P8 -","4","1","RA5009","Gras, Pierre; Rey, Christian; André, Gilles; Charvillat, Cédric; Sarda, Stéphanie; Combes, Christèle","Crystal structure of monoclinic calcium pyrophosphate dihydrate (m-CPPD) involved in inflammatory reactions and osteoarthritis","Acta Crystallographica Section B","2016","72","1","96","101","10.1107/S2052520615021563","powder diffraction","","0.72442","synchrotron","","","","","","","","","5.0528","2.5703","","","","","","","has coordinates,has Fobs","213073","2020-10-21","18:00:00",""
"2107463","12.584","0.0014","9.2184","0.001","6.7372","0.0007","90","","104.949","0.011","90","","755.09","0.15","291","","291","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Calcium Pyrophosphate Dihydrate","Calcium Pyrophosphate Dihydrate","","- Ca2 H4 O9 P2 -","- Ca2 H4 O9 P2 -","- Ca8 H16 O36 P8 -","4","1","RA5009","Gras, Pierre; Rey, Christian; André, Gilles; Charvillat, Cédric; Sarda, Stéphanie; Combes, Christèle","Crystal structure of monoclinic calcium pyrophosphate dihydrate (m-CPPD) involved in inflammatory reactions and osteoarthritis","Acta Crystallographica Section B","2016","72","1","96","101","10.1107/S2052520615021563","powder diffraction","","2.423","ConstantWavelengthNeutronDiffraction","","","","","","","","","6.903","2.2038","","","","","","","has coordinates","176606","2020-10-21","18:00:00",""
"2107464","11.91","0.005","19.682","0.008","25.516","0.009","90","","93.74","0.03","90","","5969","4","350","2","350","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal","ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate","","- C5 H14 N O6 P -","- C5 H14 N O6 P -","- C120 H336 N24 O144 P24 -","24","6","WF5120","Ślepokura, Katarzyna Anna","Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state","Acta Crystallographica Section B","2016","72","1","117","125","10.1107/S2052520615020259","","","0.71073","MoKα","","0.2248","0.077","","","0.1399","0.1771","","","","","","1.003","","","","has coordinates,has disorder","176607","2020-10-21","18:00:00",""
"2107465","11.873","0.004","19.569","0.006","14.218","0.005","116.88","0.03","93.62","0.03","90.15","0.03","2938.8","1.9","290","2","290","2","","","","","","","","5","P -1","-P 1","2","ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal","ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate","","- C5 H14 N O6 P -","- C5 H14 N O6 P -","- C60 H168 N12 O72 P12 -","12","6","","Ślepokura, Katarzyna Anna","Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state","Acta Crystallographica Section B","2016","72","1","117","125","10.1107/S2052520615020259","","","0.71073","MoKα","","0.0835","0.0395","","","0.0872","0.0928","","","","","","1","","","","has coordinates,has disorder","176607","2020-10-21","18:00:00",""
"2107466","11.39","0.004","6.862","0.002","12.216","0.005","90","","97.86","0.03","90","","945.8","0.6","205","2","205","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal","ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate","","- C5 H14 N O6 P -","- C5 H14 N O5.9999 P -","- C20 H56 N4 O23.9996 P4 -","4","1","","Ślepokura, Katarzyna Anna","Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state","Acta Crystallographica Section B","2016","72","1","117","125","10.1107/S2052520615020259","","","0.71073","MoKα","","0.0787","0.0396","","","0.1025","0.1139","","","","","","1.013","","","","has coordinates,has disorder","176607","2020-10-21","18:00:00",""
"2107467","11.336","0.003","20.486","0.005","25.369","0.006","105.6","0.03","97.5","0.03","90.17","0.03","5621","3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal","ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate","","- C5 H14 N O6 P -","- C5 H14 N O5.99996 P -","- C120 H336 N24 O143.999 P24 -","24","12","","Ślepokura, Katarzyna Anna","Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state","Acta Crystallographica Section B","2016","72","1","117","125","10.1107/S2052520615020259","","","0.71073","MoKα","","0.1165","0.0405","","","0.0733","0.0792","","","","","","1.001","","","","has coordinates,has disorder","176607","2020-10-21","18:00:00",""
"2107468","23.52","0.01","23.52","0.01","5.03","0.01","90","","90","","90","","2783","6","10","","10","","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- Ca2 Co O7 Si2 -","- Ca2 Co O7 Si2 -","- Ca36 Co18 O126 Si36 -","18","4.5","BP5083","Sazonov, Andrew; Hutanu, Vladimir; Meven, Martin; Roth, Georg; Kézsmárki, István; Murakawa, Hiroshi; Tokura, Yoshinori; Náfrádi, Bálint","The low-temperature crystal structure of the multiferroic melilite Ca~2~CoSi~2~O~7~","Acta Crystallographica Section B","2016","72","1","126","132","10.1107/S2052520615023057","","","1.1695","neutron","","0.0428","0.0428","","","0.0988","0.0988","","","","","","3.17","","","","has coordinates,has Fobs","176611","2020-10-21","18:00:00",""
"2107469","27","0.005","56.855","0.011","10.756","0.002","90","","90","","90","","16511","5","100","2","100","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C38 H42 Cu N6 O11 -","- C38 H42 Cu N6 O11 -","- C608 H672 Cu16 N96 O176 -","16","1","LO5005","Pradhan, Subhashis; Moon, Dohyun; John, Rohith P.","A double stranded metal‒organic assembly accommodating a pair of water trimers in the host cavity and catalysing Glaser coupling","Acta Crystallographica Section B","2016","72","1","102","108","10.1107/S2052520615020983","","","0.62996","synchrotron","","0.0346","0.0344","","","0.0945","0.0947","","","","","","1.064","","","","has coordinates","176612","2020-10-21","18:00:00",""
"2107470","13.8611","0.0013","13.8611","0.0013","6.9924","0.001","90","","90","","120","","1163.5","0.2","293","","293","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Cs3 O15 Sc Si6 -","- Cs3 O15 Sc Si6 -","- Cs9 O45 Sc3 Si18 -","3","0.0833333","DK5038","Hejny, Clivia; Kahlenberg, Volker; Schmidmair, Daniela; Dabić, Predrag","(3+1)-Incommensurately modulated crystal structure of Cs~3~ScSi~6~O~15~","Acta Crystallographica Section B","2016","72","1","109","116","10.1107/S2052520615022076","","x-ray","0.71073","MoKα","","0.0289","0.02","","","0.0235","0.0259","","","","1.16","1.16","1.16","","","","has coordinates","176613","2020-10-21","18:00:00",""
"2107471","7.7952","0.0002","7.1669","0.0002","20.7708","0.0005","90","","93.2075","0.0017","90","","1158.59","0.05","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C28 H24 N2 O4 -","- C28 H24 N2 O4 -","- C56 H48 N4 O8 -","2","0.5","BM5077","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0432","0.0355","","","0.0907","0.0954","","","","","","1.063","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107472","8.4176","0.0003","10.6487","0.0004","15.0679","0.0005","75.883","0.002","82.329","0.002","83.301","0.002","1293.14","0.08","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H14 N2 O3 -","- C15 H14 N2 O3 -","- C60 H56 N8 O12 -","4","2","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0501","0.0385","","","0.1027","0.1104","","","","","","1.031","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107473","14.0191","0.0007","6.1871","0.0003","16.6387","0.0007","90","","111.74","0.003","90","","1340.55","0.11","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 N2 O3 -","- C15 H14 N2 O3 -","- C60 H56 N8 O12 -","4","1","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.081","0.0447","","","0.0924","0.1077","","","","","","1.001","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107474","10.8843","0.0002","15.651","0.0004","16.6073","0.0004","63.358","0.001","79.726","0.001","77.722","0.001","2459.66","0.1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H28 N2 O4 -","- C30 H28 N2 O4 -","- C120 H112 N8 O16 -","4","2","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0857","0.0513","","","0.1197","0.1375","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","176614","2020-10-21","18:00:00",""
"2107475","7.0311","0.0002","8.6172","0.0002","11.949","0.0003","77.4101","0.0014","87.9565","0.0014","82.6358","0.0014","700.71","0.03","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H16 N2 O3 -","- C16 H16 N2 O3 -","- C32 H32 N4 O6 -","2","1","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0393","0.0351","","","0.0967","0.1005","","","","","","1.04","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107476","6.4681","0.0003","28.9773","0.0013","6.893","0.0003","90","","103.812","0.002","90","","1254.58","0.1","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H28 N2 O6 -","- C30 H28 N2 O6 -","- C60 H56 N4 O12 -","2","0.5","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0455","0.0408","","","0.1038","0.1066","","","","","","1.065","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107477","9.1225","0.0004","11.5523","0.0004","14.1938","0.0005","90.7","0.003","90.577","0.003","104.055","0.003","1450.81","0.1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H16 N2 O4 -","- C16 H16 N2 O4 -","- C64 H64 N8 O16 -","4","2","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.1095","0.0567","","","0.1202","0.1407","","","","","","0.986","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107478","14.02","0.0008","9.8795","0.0005","11.6434","0.0006","90","","96.975","0.004","90","","1600.8","0.15","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H18 N2 O5 -","- C17 H18 N2 O5 -","- C68 H72 N8 O20 -","4","1","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.1151","0.0551","","","0.11","0.1343","","","","","","0.996","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107479","5.077","0.0004","5.077","0.0004","13.9621","0.0014","90","","90","","120","","311.67","0.05","298","2","298","1","","","","","","","","3","R -3 :H","-R 3","148","","","","- Cr Fe O3 -","- Cr Fe O3 -","- Cr6 Fe6 O18 -","6","0.333333","BP5080","Pérez-Cruz, María Ana; Elizalde-González, María de la Paz; Escudero, Roberto; Bernès, Sylvain; Silva-González, Rutilo; Reyes-Ortega, Yasmi","At last! The single-crystal X-ray structure of a naturally occurring sample of the ilmenite-type oxide FeCrO~3~","Acta Crystallographica Section B","2015","71","5","555","561","10.1107/S2052520615015838","","","0.71073","MoKα","","0.0236","0.0202","","","0.0565","0.0592","","","","","","1.114","","","","has coordinates,has Fobs","178106","2020-10-21","18:00:00",""
"2107480","31.781","0.003","18.012","0.005","18.262","0.003","90","","90","","90.004","0.002","10454","4","100","","100","","","","","","","","","6","P 1 1 21/b","-P 2bc","14","","","","- C23 H41 Fe N3 O2 P2 -","- C23 H40.9998 Fe N3 O2 P2 -","- C368 H655.997 Fe16 N48 O32 P32 -","16","4","UM5003","Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory","Acta Crystallographica Section B","2015","71","5","524","534","10.1107/S2052520615015097","","","0.71073","MoKα","","0.0818","0.0633","","","0.0784","0.0792","","","","","","3.87","","","","has coordinates","178107","2020-10-21","18:00:00",""
"2107481","9.2939","0.0016","11.7224","0.0018","18.307","0.003","90","","94.999","0.01","90","","1986.9","0.6","100","","100","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C14 H25 Br2 Fe N3 O P2 -","- C14 H25 Br2 Fe N3 O P2 -","- C56 H100 Br8 Fe4 N12 O4 P8 -","4","1","UM5003","Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory","Acta Crystallographica Section B","2015","71","5","524","534","10.1107/S2052520615015097","","","0.71069","MoKα","","0.1767","0.0897","","","0.1178","0.1283","","","","","","1.61","","","","has coordinates","178107","2020-10-21","18:00:00",""
"2107482","9.3389","0.0007","10.3155","0.0008","24.3224","0.0018","96.277","0.003","92.393","0.003","90.009","0.002","2327","0.3","100","","100","","","","","","","","","7","P 1","P 1","1","","","","- C46 H55 Cl2 Fe N3 O5 P2 -","- C46 H55 Cl2 Fe N3 O5 P2 -","- C92 H110 Cl4 Fe2 N6 O10 P4 -","2","2","UM5003","Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory","Acta Crystallographica Section B","2015","71","5","524","534","10.1107/S2052520615015097","","","0.71069","MoKα","","0.0602","0.0513","","","0.069","0.0703","","","","","","1.76","","","","has coordinates","178107","2020-10-21","18:00:00",""
"2107483","18.3127","0.0003","21.3286","0.0004","29.264","0.0006","81.874","0.001","89.211","0.001","69.108","0.001","10563.1","0.3","90","0.2","90","0.2","","","","","","","","7","P 1","P 1","1","","","","- C46.111 H40.444 F12 N8 O1.333 P2 Ru -","- C46.1111 H40.4444 F12 N8 O1.33333 P2 Ru -","- C415 H364 F108 N72 O12 P18 Ru9 -","9","9","BM5083","Wachter, Erin; Glazer, Edith C.; Parkin, Sean; Brock, Carolyn Pratt","An exceptional 5:4 enantiomeric structure","Acta Crystallographica Section B","2016","72","2","223","231","10.1107/S205252061600127X","","","1.54178","CuKα","","0.0627","0.0574","","","0.1476","0.1529","","","","","","1.035","","","","has coordinates,has Fobs","180692","2020-10-21","18:00:00",""
"2107484","4.1964","0.0003","7.0129","0.0005","14.4528","0.001","90","","90.924","0.007","90","","425.28","0.05","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H6 N4 O4 -","- C6 H6 N4 O4 -","- C12 H12 N8 O8 -","2","1","XK5025","Pogoda, Dorota; Janczak, Jan; Videnova-Adrabinska, Veneta","New polymorphs of an old drug: conformational and synthon polymorphism of 5-nitrofurazone","Acta Crystallographica Section B","2016","72","2","263","273","10.1107/S2052520615024956","","","0.71073","MoKα","","0.0561","0.032","","","0.0526","0.0592","","","","","","1.002","","","","has coordinates,has Fobs","180693","2020-10-21","18:00:00",""
"2107485","13.5703","0.0006","7.8254","0.0003","7.9677","0.0004","90","","102.26","0.004","90","","826.82","0.06","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 N4 O4 -","- C6 H6 N4 O4 -","- C24 H24 N16 O16 -","4","1","","Pogoda, Dorota; Janczak, Jan; Videnova-Adrabinska, Veneta","New polymorphs of an old drug: conformational and synthon polymorphism of 5-nitrofurazone","Acta Crystallographica Section B","2016","72","2","263","273","10.1107/S2052520615024956","","","0.71073","MoKα","","0.0413","0.0293","","","0.0771","0.0814","","","","","","1.001","","","","has coordinates,has Fobs","180693","2020-10-21","18:00:00",""
"2107486","8.978","0.0002","8.978","0.0002","8.2608","0.0003","90","","90","","90","","665.86","0.03","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.7107","MoKα","","0.0362","0.0353","","","0.047","0.0472","","","","3.83","3.83","3.77","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107487","8.9878","0.0001","8.9878","0.0001","8.2694","0.0002","90","","90","","90","","668.007","0.019","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.71069","MoKα","","0.0545","0.0515","","","0.0631","0.0639","","","","4.27","4.27","4.21","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107488","8.9939","0.0005","8.9939","0.0005","8.2758","0.0007","90","","90","","90","","669.43","0.08","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.71069","MoKα","","0.0265","0.0262","","","0.038","0.0381","","","","3.61","3.61","3.59","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107489","8.9878","0.0001","8.9878","0.0001","8.2694","0.0002","90","","90","","90","","668.007","0.019","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.71069","MoKα","","0.029","0.029","","","0.0528","0.0528","","","","3.95","3.95","3.95","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107490","8.9705","0.0004","8.9705","0.0004","8.2615","0.0004","90","","90","","90","","664.8","0.05","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.7107","MoKα","","0.1086","0.0404","","","0.054","0.0628","","","","1.83","1.83","1.32","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107491","8.9622","0.0004","8.9622","0.0004","8.2705","0.0004","90","","90","","90","","664.3","0.05","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.71073","MoKα","","0.099","0.0498","","","0.0619","0.0674","","","","2.31","2.31","1.82","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107492","12.2625","0.0005","14.1634","0.0007","15.425","0.0009","90","","113.843","0.0016","90","","2450.4","0.2","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","tris(2-hydroxy-6-methyl-pyridine) phloroglucinol hydrate","","- C24 H29 N3 O7 -","- C24 H29 N3 O7 -","- C96 H116 N12 O28 -","4","1","AO5010","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.2346","0.0958","","","0.2371","0.3254","","","","","","1.026","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107493","7.7212","0.0002","12.4488","0.0002","14.2673","0.0003","112.608","0.0011","95.561","0.0009","93.541","0.0009","1252.69","0.05","295","","295","","","","","","","","","4","P -1","-P 1","2","","Phloroglucinol tris(2,4-dimethyl-6-hydroxy-pyrimidine)","","- C24 H30 N6 O6 -","- C24 H30 N6 O6 -","- C48 H60 N12 O12 -","2","1","","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.0847","0.0609","","","0.189","0.2222","","","","","","1.005","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107494","18.4503","0.0004","7.3939","0.0002","18.7699","0.0005","90","","114.924","0.0013","90","","2322.11","0.1","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","bis(4-phenyl-pyridine) phloroglucinol","","- C28 H24 N2 O3 -","- C28 H24 N2 O3 -","- C112 H96 N8 O12 -","4","1","","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.1253","0.0584","","","0.1506","0.1949","","","","","","0.953","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107495","7.7275","0.0003","19.8281","0.001","11.308","0.0006","90","","117.679","0.002","90","","1534.35","0.13","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","phloroglucinol bis(2-hydroxy-pyridine)","","- C16 H16 N2 O5 -","- C16 H16 N2 O5 -","- C64 H64 N8 O20 -","4","1","","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.1767","0.0593","","","0.1331","0.1905","","","","","","1.054","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107496","15.6225","0.0004","13.501","0.0003","17.2314","0.0005","90","","90.235","0.001","90","","3634.41","0.16","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","bis(phloroglucinol) tris(2,3,5,6- tetramethylpyrazine)","","- C36 H48 N6 O6 -","- C36 H48 N6 O6 -","- C144 H192 N24 O24 -","4","1","","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.1544","0.0708","","","0.1759","0.2264","","","","","","1.058","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107497","12.6372","0.0004","12.985","0.0004","14.7076","0.0004","77.68","0.001","68.355","0.001","87.319","0.001","2190.24","0.12","150","2","150","2","","","","","","","","7","P -1","-P 1","2","trimer silver complex","","","- C32 H27 Ag2 F12 N10 O6 P5 -","- C32 H27 Ag2 F12 N10 O6 P5 -","- C64 H54 Ag4 F24 N20 O12 P10 -","2","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0408","0.038","","","0.0969","0.0987","","","","","","1.013","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107498","12.7463","0.0004","12.7843","0.0003","14.4175","0.0004","69.521","0.001","77.152","0.001","87.168","0.001","2144.75","0.1","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","","","- C32 H27 Ag2 Cl2 N10 O14 P3 -","- C32 H27 Ag2 Cl N10 O10 P3 -","- C64 H54 Ag4 Cl2 N20 O20 P6 -","2","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0411","0.0365","","","0.0949","0.0971","","","","","","1.018","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107499","13.1577","0.001","13.7793","0.0012","18.4731","0.0016","93.043","0.005","104.723","0.004","112.509","0.004","2949.8","0.4","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C51 H45 Ag3 N9 O15 P3 S3 -","- C51 H45 Ag3 N9 O15 P3 S3 -","- C102 H90 Ag6 N18 O30 P6 S6 -","2","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0658","0.0392","","","0.0767","0.0832","","","","","","1.063","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107500","8.1432","0.0008","9.879","0.001","13.567","0.0015","99.386","0.005","99.515","0.005","103.137","0.005","1025.1","0.19","300","2","300","2","","","","","","","","8","P 1","P 1","1","","","","- C32 H27 Ag2 B2 F8 N10 O6 P3 -","- C32 H27 Ag2 B2 F8 N10 O6 P3 -","- C32 H27 Ag2 B2 F8 N10 O6 P3 -","1","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0796","0.0748","","","0.2109","0.2174","","","","","","1.11","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107501","17.9886","0.0003","22.4886","0.0004","7.5366","0.0001","90","","90.522","0.001","90","","3048.72","0.08","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","cyclophosphazene","","","- C30 H24 N9 O6 P3 -","- C30 H24 N9 O6 P3 -","- C120 H96 N36 O24 P12 -","4","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.038","0.0316","","","0.0836","0.0883","","","","","","1.047","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107502","8.2988","0.0002","23.5144","0.0007","9.673","0.0003","90","","101.61","0.001","90","","1848.98","0.09","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","silver complex","","","- C30 H26 Ag2 N11 O13 P3 -","- C30 H26 Ag2 N11 O13 P3 -","- C60 H52 Ag4 N22 O26 P6 -","2","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0298","0.0276","","","0.0644","0.0656","","","","","","1.032","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107503","12.5705","0.0011","12.5705","0.0011","38.213","0.006","90","","90","","120","","5229.3","1","150","2","150","2","","","","","","","","8","R -3","-R 3","148","","","","- C31 H24 Ag F3 N9 O9 P3 S -","- C30 H24 Ag N9 O6 P3 -","- C180 H144 Ag6 N54 O36 P18 -","6","","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0279","0.0252","","","0.0661","0.0679","","","","","","1.063","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107504","8.476","0.002","9.923","0.002","20.882","0.004","92.5","0.003","93.048","0.003","106.171","0.003","1681.3","0.6","298","","298.15","","","","","","","","","4","P -1","-P 1","2","","","","- C18 H20 N2 O3 -","- C18 H20 N2 O3 -","- C72 H80 N8 O12 -","4","2","AO5008","Prasad, A. Aditya; Kumar, C. Udhaya; Prakasam, B. Arul; Meenakshisundaram, S. P.","Conformational polymorphs of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate: spectroscopic, structural and DFT approach","Acta Crystallographica Section B","2016","72","3","301","309","10.1107/S2052520616003310","","","0.71073","MoKα","","0.0622","0.0509","","","0.1402","0.1527","","","","","","1.0574","","","","has coordinates","183631","2020-10-21","18:00:00",""
"2107505","9.2198","0.0007","9.7844","0.0008","11.7345","0.001","94.456","0.007","103.358","0.007","95.444","0.007","1019.85","0.15","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","6'-amino-2-oxo-3'-propyl-2'H-spiro [indoline-3,4'-pyrano[2,3-c]pyrazole]-5'-carboxylate","","- C19 H21 N5 O3 S -","- C19 H21 N5 O3 S -","- C38 H42 N10 O6 S2 -","2","1","BP5086","Sharma, Sakshi; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.","One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors","Acta Crystallographica Section B","2016","72","3","335","343","10.1107/S2052520616005060","","","0.71073","MoKα","","0.0697","0.0473","","","0.1173","0.1337","","","","","","1.033","","","","has coordinates,has Fobs","183632","2020-10-21","18:00:00",""
"2107506","9.139","0.005","9.877","0.005","12.166","0.005","91.214","0.005","102.681","0.005","95.862","0.005","1064.7","0.9","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","6'-amino-5-fluoro-2-oxo-3'-propyl-2'H-spiro [indoline-3,4'-pyrano[2,3-c]pyrazole]-5'-carboxylate","","- C19 H20 F N5 O3 S -","- C19 H20 F N5 O3 S -","- C38 H40 F2 N10 O6 S2 -","2","1","","Sharma, Sakshi; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.","One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors","Acta Crystallographica Section B","2016","72","3","335","343","10.1107/S2052520616005060","","","0.71073","MoKα","","0.077","0.0537","","","0.1294","0.1469","","","","","","1.018","","","","has coordinates,has Fobs","183632","2020-10-21","18:00:00",""
"2107507","7.6155","0.0006","27.2024","0.0012","16.0187","0.0013","90","","98.988","0.008","90","","3277.7","0.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Methyl 6'-amino,5'-cyano-1-methyl-2-oxo-2'H-spiro [indoline-3,4'-pyrano[2,3-c]pyrazole]-3'-carboxylate","","- C68 H52 N20 O17 -","- C68 H54 N20 O17 -","- C136 H108 N40 O34 -","2","0.25","","Sharma, Sakshi; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.","One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors","Acta Crystallographica Section B","2016","72","3","335","343","10.1107/S2052520616005060","","","0.71073","MoKα","","0.0973","0.0517","","","0.1158","0.1386","","","","","","1.004","","","","has coordinates,has Fobs","194474","2020-10-21","18:00:00",""
"2107508","11.4422","0.00009","4.13054","0.00004","4.449","0.00005","90","","90","","90","","210.271","0.004","100","5","100","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50023","Synchrotron,monochromatic","","0.0115","0.0115","","0.0109","0.0109","","","","2.3","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107509","11.46438","0.0001","4.13865","0.00004","4.44651","0.00006","90","","90","","90","","210.974","0.004","200","5","200","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50023","Synchrotron,monochromatic","","0.0132","0.0132","","0.0124","0.0124","","","","2.41","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107510","11.48933","0.00012","4.14894","0.00005","4.44118","0.00007","90","","90","","90","","211.705","0.005","275","5","275","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50023","Synchrotron,monochromatic","","0.0209","0.0209","","0.0167","0.0167","","","","2.46","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107511","11.49417","0.00012","4.15096","0.00005","4.44175","0.00007","90","","90","","90","","211.924","0.005","300","5","300","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0183","0.0183","","0.0152","0.0152","","","","1.59","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107512","11.51746","0.00014","4.16192","0.00006","4.43267","0.00008","90","","90","","90","","212.479","0.006","370","5","370","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50023","Synchrotron,monochromatic","","0.0154","0.0154","","0.012","0.012","","","","2.76","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107513","11.51965","0.00014","4.16265","0.00006","4.43427","0.00008","90","","90","","90","","212.633","0.006","380","5","380","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0171","0.0171","","0.0126","0.0126","","","","1.65","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107514","11.54547","0.00015","4.17619","0.00006","4.42402","0.00009","90","","90","","90","","213.309","0.006","465","5","465","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0244","0.0244","","0.0155","0.0155","","","","1.68","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107515","11.57949","0.00014","4.19611","0.00005","4.40769","0.00008","90","","90","","90","","214.164","0.005","560","5","560","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0278","0.0278","","0.015","0.015","","","","1.64","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107516","11.62","0.00013","4.22357","0.00006","4.38333","0.00007","90","","90","","90","","215.125","0.005","655","5","655","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0348","0.0342","","0.015","0.0148","","","","1.75","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107517","11.64398","0.00013","4.24224","0.00005","4.36522","0.00007","90","","90","","90","","215.627","0.005","705","5","705","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0314","0.0307","","0.0132","0.0128","","","","1.81","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107518","11.67175","0.00014","4.26761","0.00006","4.33976","0.00007","90","","90","","90","","216.166","0.005","755","5","755","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0417","0.0381","","0.0146","0.014","","","","1.99","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107519","11.70577","0.00016","4.30722","0.00016","4.29911","0.00016","90","","90","","90","","216.758","0.012","805","5","805","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.058","0.0454","","0.0158","0.0156","","","","2.26","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107520","4.29978","0.00008","11.71878","0.00017","4.31479","0.00008","90","","90","","90","","217.414","0.007","855","5","855","5","","","","","","","","2","C m c m","-C 2c 2","63","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.25","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0315","0.0245","","0.0124","0.0122","","","","2.32","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107521","3.8992","0.0004","3.8992","0.0004","4.1499","0.0006","90","","90","","90","","63.094","0.013","298","","298","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","BP5087","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0363","","","","0.0431","","","","","","1.751","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107522","3.9043","0.0004","3.9043","0.0004","4.1407","0.0005","90","","90","","90","","63.119","0.012","373","","373","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0385","","","","0.0432","","","","","","1.738","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107523","3.9117","0.0004","3.9117","0.0004","4.1243","0.0006","90","","90","","90","","63.108","0.013","473","","473","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0461","","","","0.0501","","","","","","1.784","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107524","3.9211","0.0005","3.9211","0.0005","4.1025","0.0007","90","","90","","90","","63.076","0.016","573","","573","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0436","","","","0.0465","","","","","","1.759","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107525","3.9339","0.0009","3.9339","0.0009","4.0683","0.0012","90","","90","","90","","62.96","0.03","673","","673","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0484","","","","0.0493","","","","","","1.793","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107526","3.9435","0.0007","3.9435","0.0007","4.0401","0.001","90","","90","","90","","62.83","0.02","723","","723","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0463","","","","0.0474","","","","","","1.697","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107527","3.9474","0.0008","3.9474","0.0008","4.0263","0.001","90","","90","","90","","62.74","0.02","743","","743","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0471","","","","0.0556","","","","","","1.645","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107528","3.9503","0.0009","3.9503","0.0009","4.0161","0.0012","90","","90","","90","","62.67","0.03","753","","753","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.049","","","","0.055","","","","","","1.695","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107529","3.9637","0.0007","3.9637","0.0007","3.9637","0.0007","90","","90","","90","","62.273","0.019","758","","758","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0375","","","","0.0327","","","","","","1.5196","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107530","3.9639","0.0008","3.9639","0.0008","3.9639","0.0008","90","","90","","90","","62.28","0.02","763","","763","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0332","","","","0.0302","","","","","","1.5876","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107531","3.9646","0.0009","3.9646","0.0009","3.9646","0.0009","90","","90","","90","","62.32","0.02","773","","773","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.036","","","","0.0317","","","","","","1.6135","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107532","3.9674","0.0008","3.9674","0.0008","3.9674","0.0008","90","","90","","90","","62.45","0.02","823","","823","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0394","","","","0.0335","","","","","","1.5741","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107533","3.9702","0.0009","3.9702","0.0009","3.9702","0.0009","90","","90","","90","","62.58","0.02","873","","873","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.041","","","","0.0357","","","","","","1.5235","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107534","3.9734","0.0009","3.9734","0.0009","3.9734","0.0009","90","","90","","90","","62.73","0.02","923","","923","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0571","","","","0.0504","","","","","","1.6498","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107535","11.7955","0.0011","4.768","0.0004","16.1261","0.0014","90","","99.354","0.007","90","","894.89","0.14","100","2","100.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C52 H24 N8 O4 -","2","0.5","BI5048","Teteruk, Jaroslav L.; Glinnemann, Jürgen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.","Local structure in the disordered solid solution of <i>cis</i>- and <i>trans</i>-perinones","Acta Crystallographica Section B","2016","72","3","416","433","10.1107/S2052520616004972","","","1.54186","CuKα","","0.1137","0.0838","","","0.2143","0.2463","","","","","","1.094","","","","has coordinates,has disorder,has Fobs","183116","2020-10-21","18:00:00",""
"2107536","11.808","0.003","4.8032","0.001","16.246","0.004","90","","99.002","0.009","90","","910.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","perinone","","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C52 H24 N8 O4 -","2","0.5","BI5048","Teteruk, Jaroslav L.; Glinnemann, Jürgen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.","Local structure in the disordered solid solution of <i>cis</i>- and <i>trans</i>-perinones","Acta Crystallographica Section B","2016","72","3","416","433","10.1107/S2052520616004972","","","1.54178","CuKα","","0.0649","0.0478","","","0.118","0.1278","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","183116","2020-10-21","18:00:00",""
"2107537","11.798","0.0016","4.8049","0.0006","16.239","0.002","90","","99.021","0.002","90","","909.2","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Vat Red 14","","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C52 H24 N8 O4 -","2","0.5","BI5048","Teteruk, Jaroslav L.; Glinnemann, Jürgen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.","Local structure in the disordered solid solution of <i>cis</i>- and <i>trans</i>-perinones","Acta Crystallographica Section B","2016","72","3","416","433","10.1107/S2052520616004972","","","0.71073","MoKα","","0.1361","0.0675","","","0.1374","0.1751","","","","","","1.148","","","","has coordinates,has disorder","183116","2020-10-21","18:00:00",""
"2107538","7.6231","0.0004","7.6231","0.0004","32.358","0.003","90","","90","","90","","1880.4","0.2","309","","309","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","Indium Sulphide","","","- In31.14 S48 -","- In31.144 S48 -","- In31.144 S48 -","1","0.03125","YB5011","Pistor, Paul; Merino Álvarez, Jose M.; León, Máximo; di Michiel, Marco; Schorr, Susan; Klenk, Reiner; Lehmann, Sebastian","Structure reinvestigation of α-, β- and γ-In~2~S~3~","Acta Crystallographica Section B","2016","72","3","410","415","10.1107/S2052520616007058","powder diffraction","","0.14276","synchrotron","","","","","","","","","0.013751","3.2326","","","","","","","has coordinates,has Fobs","183117","2020-10-21","18:00:00",""
"2107539","10.8315","0.0002","10.8315","0.0002","10.8315","0.0002","90","","90","","90","","1270.77","0.04","749","","749","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Indium Sulphide","","","- In20.77 S32 -","- In20.768 S32 -","- In20.768 S32 -","1","0.00520833","YB5011","Pistor, Paul; Merino Álvarez, Jose M.; León, Máximo; di Michiel, Marco; Schorr, Susan; Klenk, Reiner; Lehmann, Sebastian","Structure reinvestigation of α-, β- and γ-In~2~S~3~","Acta Crystallographica Section B","2016","72","3","410","415","10.1107/S2052520616007058","powder diffraction","","0.14276","synchrotron","","","","","","","","","0.016898","2.8036","","","","","","","has coordinates,has Fobs","183117","2020-10-21","18:00:00",""
"2107540","3.86564","0.00014","3.86564","0.00014","9.1569","0.0005","90","","90","","120","","118.501","0.009","1099","","1099","","","","","","","","","2","P -3 m 1","-P 3 2""","164","Indium Sulphide","","","- In1.95 S3 -","- In1.946 S3 -","- In1.946 S3 -","1","0.0833333","YB5011","Pistor, Paul; Merino Álvarez, Jose M.; León, Máximo; di Michiel, Marco; Schorr, Susan; Klenk, Reiner; Lehmann, Sebastian","Structure reinvestigation of α-, β- and γ-In~2~S~3~","Acta Crystallographica Section B","2016","72","3","410","415","10.1107/S2052520616007058","powder diffraction","","0.14276","synchrotron","","","","","","","","","0.027529","3.302","","","","","","","has coordinates,has Fobs","183117","2020-10-21","18:00:00",""
"2107541","8.4502","0.0004","12.1807","0.0005","10.3745","0.0004","90","","105.125","0.004","90","","1030.85","0.08","298","2","298","","100","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","XK5029","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.078","0.0475","","","0.0755","0.0938","","","","","","1.039","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107542","8.479","0.013","12.163","0.002","10.311","0.008","90","","105.08","0.13","90","","1026.8","1.9","298","2","298","","100","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0794","0.0609","","","0.1463","0.1666","","","","","","1.085","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107543","8.392","0.002","11.9978","0.0002","10.225","0.003","90","","105.16","0.03","90","","993.7","0.4","293","2","293","2","500000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0213","0.0174","","","0.0367","0.0381","","","","","","1.111","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107544","8.295","0.008","11.7449","0.0008","10.028","0.009","90","","105.04","0.12","90","","943.5","1.4","293","2","293","2","1710000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0709","0.0609","","","0.1427","0.1559","","","","","","1.095","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107545","8.19","0.003","11.534","0.0003","9.868","0.003","90","","105.27","0.04","90","","899.3","0.5","293","2","293","2","3220000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0252","0.0197","","","0.0378","0.0392","","","","","","1.072","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107546","8.109","0.002","11.3526","0.0002","9.743","0.002","90","","105.22","0.03","90","","865.5","0.3","293","2","293","2","4650000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.023","0.0196","","","0.0385","0.0398","","","","","","1.119","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107547","8.062","0.002","11.2548","0.0002","9.673","0.002","90","","105.24","0.03","90","","846.8","0.3","293","2","293","2","5520000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0206","0.0175","","","0.039","0.0404","","","","","","1.047","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107548","7.972","0.002","11.07662","0.00019","9.548","0.002","90","","105.3","0.03","90","","813.2","0.3","293","2","293","2","7920000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0216","0.0184","","","0.0386","0.0395","","","","","","1.101","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107549","7.933","0.002","11.0001","0.0002","9.493","0.002","90","","105.31","0.03","90","","799","0.3","293","2","293","2","8960000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0241","0.0197","","","0.043","0.0447","","","","","","1.066","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107550","7.884","0.003","10.9566","0.0003","9.442","0.003","90","","105.62","0.04","90","","785.5","0.4","293","2","293","2","10340000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.021","0.0162","","","0.0374","0.0403","","","","","","1.12","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107551","7.818","0.01","10.9711","0.0012","9.364","0.01","90","","106.24","0.14","90","","771.1","1.4","293","2","293","2","11780000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0247","0.0191","","","0.0375","0.0409","","","","","","1.072","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107552","7.74","0.019","11.002","0.002","9.32","0.02","90","","106.6","0.3","90","","761","3","293","2","293","2","12710000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0425","0.0291","","","0.057","0.0638","","","","","","1.096","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107553","7.75","0.03","10.971","0.004","9.32","0.03","90","","105.9","0.4","90","","762","4","293","2","293","2","13560000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0964","0.0692","","","0.1635","0.1886","","","","","","1.091","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107554","9.3451","0.0004","12.6701","0.0005","9.0724","0.0004","90","","92.424","0.004","90","","1073.24","0.08","293","2","293","2","100","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0445","0.0332","","","0.0601","0.0673","","","","","","1.026","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107555","9.3358","0.0005","12.6654","0.0014","9.0617","0.0015","90","","92.354","0.007","90","","1070.6","0.2","293","2","293","2","100","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0538","0.0315","","","0.0522","0.0587","","","","","","1.096","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107556","9.1483","0.0003","12.4808","0.0008","8.9285","0.0009","90","","92.806","0.004","90","","1018.22","0.13","293","2","293","2","830000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0454","0.0304","","","0.059","0.0636","","","","","","1.092","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107557","9.0373","0.0004","12.3612","0.001","8.8401","0.0011","90","","93.133","0.006","90","","986.07","0.15","293","2","293","2","1410000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0459","0.0301","","","0.058","0.0633","","","","","","1.101","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107558","8.8358","0.0002","12.1339","0.0006","8.663","0.0006","90","","93.684","0.003","90","","926.86","0.08","293","2","293","2","3090000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0374","0.0273","","","0.0545","0.0581","","","","","","1.105","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107559","8.7266","0.0002","12.0004","0.0006","8.552","0.0006","90","","94.034","0.004","90","","893.37","0.08","293","2","293","2","4350000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0367","0.0267","","","0.0529","0.0564","","","","","","1.062","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107560","8.634","0.0002","11.8759","0.0007","8.4516","0.0008","90","","94.371","0.004","90","","864.08","0.1","293","2","293","2","5750000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0365","0.0269","","","0.0604","0.0637","","","","","","1.106","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107561","8.62696","0.00019","11.8642","0.0006","8.4365","0.0006","90","","94.402","0.003","90","","860.95","0.08","293","2","293","2","6050000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.038","0.0292","","","0.0632","0.0664","","","","","","1.125","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107562","8.5993","0.0002","11.8196","0.0006","8.4004","0.0006","90","","94.507","0.003","90","","851.18","0.08","293","2","293","2","6540000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0383","0.0291","","","0.0627","0.0674","","","","","","1.067","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107563","8.5935","0.0002","11.8028","0.0006","8.3867","0.0006","90","","94.545","0.003","90","","847.97","0.08","293","2","293","2","6810000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0489","0.0288","","","0.0642","0.0716","","","","","","1.107","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107564","12.4719","0.0006","11.7861","0.0008","18.2203","0.0014","90","","108.659","0.007","90","","2537.5","0.3","293","2","293","2","6870000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1331","0.0695","","","0.1332","0.1661","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","211332","2020-10-21","18:00:00",""
"2107565","12.4621","0.0007","11.7356","0.0008","18.1595","0.0015","90","","108.791","0.007","90","","2514.3","0.3","293","2","293","2","7140000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1514","0.1102","","","0.2821","0.3234","","","","","","1.166","","","","has coordinates,has disorder,has Fobs","183118","2020-10-21","18:00:00",""
"2107566","12.4107","0.0005","11.6668","0.0007","18.0201","0.0013","90","","108.898","0.006","90","","2468.5","0.3","293","2","293","2","8040000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1542","0.1121","","","0.2827","0.327","","","","","","1.183","","","","has coordinates,has disorder,has Fobs","183118","2020-10-21","18:00:00",""
"2107567","12.3419","0.0006","11.5743","0.0007","17.8001","0.0013","90","","108.924","0.006","90","","2405.3","0.3","293","2","293","2","9740000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1477","0.1171","","","0.2922","0.3269","","","","","","1.25","","","","has coordinates,has disorder,has Fobs","183118","2020-10-21","18:00:00",""
"2107568","12.2228","0.0007","11.4444","0.0009","17.6137","0.0016","90","","108.705","0.008","90","","2333.7","0.3","293","2","293","2","11980000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1547","0.0695","","","0.1307","0.1734","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","183118","2020-10-21","18:00:00",""
"2107569","7.02123","0.00016","11.402","0.0003","13.3817","0.0003","90","","96.785","0.002","90","","1063.78","0.04","293","2","293","2","100","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0592","0.0373","","","0.0737","0.0839","","","","","","1.049","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107570","7.0336","0.0007","11.384","0.012","13.4002","0.0014","90","","96.765","0.009","90","","1065.5","1.1","293","2","293","2","100","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0974","0.051","","","0.086","0.0991","","","","","","1.165","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107571","6.8903","0.0006","11.047","0.01","13.0243","0.0011","90","","97.505","0.008","90","","982.9","0.9","293","2","293","2","1160000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.088","0.0493","","","0.0931","0.1067","","","","","","1.098","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107572","6.7997","0.0005","10.861","0.009","12.8446","0.0008","90","","97.677","0.006","90","","940.1","0.8","293","2","293","2","1910000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1053","0.0602","","","0.1088","0.1269","","","","","","1.129","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107573","6.7233","0.0004","10.696","0.005","12.6919","0.0008","90","","97.735","0.005","90","","904.4","0.4","293","2","293","2","3070000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0599","0.0379","","","0.0697","0.0763","","","","","","1.077","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107574","6.6257","0.0003","10.477","0.004","12.5074","0.0005","90","","97.701","0.004","90","","860.4","0.3","293","2","293","2","5240000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0519","0.0351","","","0.0651","0.0702","","","","","","1.087","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107575","6.5492","0.0003","10.261","0.004","12.3694","0.0005","90","","97.693","0.004","90","","823.8","0.3","293","2","293","2","7410000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0549","0.0367","","","0.0823","0.0909","","","","","","1.097","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107576","6.4761","0.0003","10.113","0.004","12.2352","0.0005","90","","97.648","0.004","90","","794.2","0.3","293","2","293","2","9860000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0498","0.0358","","","0.09","0.0985","","","","","","1.039","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107577","8.418","0.0017","12.086","0.002","10.284","0.002","90","","105.23","0.03","90","","1009.5","0.4","90","2","90","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0195","0.0184","","","0.0444","0.045","","","","","","1.088","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107578","8.444","0.0017","12.15","0.002","10.356","0.002","90","","105.16","0.03","90","","1025.5","0.4","240","2","240","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.022","0.0188","","","0.0484","0.0495","","","","","","1.03","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107579","8.452","0.0009","12.1793","0.0014","10.3752","0.0011","90","","105.126","0.002","90","","1031","0.2","290","2","290","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0225","0.0197","","","0.046","0.0474","","","","","","1.051","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107580","8.5114","0.0017","12.259","0.003","10.447","0.002","90","","105.32","0.03","90","","1051.3","0.4","390","2","390","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0303","0.0261","","","0.0608","0.0629","","","","","","1.082","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107581","9.33953","0.00019","12.6686","0.0002","9.07081","0.00019","90","","92.3136","0.0018","90","","1072.37","0.04","290","0.1","290","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0266","0.0226","","","0.0552","0.0576","","","","","","1.03","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107582","9.3369","0.0002","12.6686","0.0003","9.0672","0.0002","90","","92.319","0.002","90","","1071.64","0.04","280","0.1","280","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0261","0.0221","","","0.0536","0.0565","","","","","","1.037","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107583","9.33259","0.00018","12.6698","0.0002","9.0641","0.00017","90","","92.3369","0.0017","90","","1070.87","0.03","270.01","0.1","270.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0274","0.0234","","","0.0556","0.0577","","","","","","1.061","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107584","9.32836","0.00016","12.667","0.0002","9.06026","0.00016","90","","92.373","0.0016","90","","1069.66","0.03","260","0.1","260","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0281","0.0243","","","0.0594","0.0619","","","","","","1.063","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107585","9.32986","0.00018","12.6697","0.0002","9.0599","0.00018","90","","92.3374","0.0017","90","","1070.05","0.03","260.01","0.1","260.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.028","0.0236","","","0.057","0.0599","","","","","","1.099","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107586","9.31919","0.00018","12.6638","0.0002","9.05327","0.00017","90","","92.3688","0.0017","90","","1067.52","0.03","240","0.1","240","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0271","0.0234","","","0.0575","0.0599","","","","","","1.088","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107587","9.319","0.0006","12.6665","0.0008","9.0468","0.0006","90","","92.379","0.006","90","","1066.96","0.12","230","0.1","230","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0292","0.0251","","","0.0627","0.0658","","","","","","1.022","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107588","9.3118","0.0003","12.6639","0.0004","9.0463","0.0003","90","","92.402","0.003","90","","1065.84","0.06","220","0.1","220","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0279","0.0247","","","0.0614","0.0635","","","","","","1.039","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107589","9.30755","0.00018","12.6617","0.0002","9.04501","0.00018","90","","92.4045","0.0018","90","","1065.01","0.03","210","0.1","210","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0273","0.0243","","","0.0601","0.062","","","","","","1.081","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107590","9.3016","0.0002","12.6567","0.0003","9.0416","0.0002","90","","92.401","0.002","90","","1063.51","0.04","200","0.1","200","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0262","0.0227","","","0.0555","0.0574","","","","","","1.04","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107591","9.2988","0.0003","12.6607","0.0004","9.0373","0.0003","90","","92.434","0.003","90","","1063","0.06","190","0.1","190","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0274","0.0242","","","0.0595","0.0621","","","","","","1.067","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107592","9.294","0.0003","12.6577","0.0004","9.0341","0.0003","90","","92.469","0.003","90","","1061.79","0.06","180","0.1","180","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0272","0.0236","","","0.0574","0.0596","","","","","","1.078","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107593","9.2959","0.0002","12.6555","0.0003","9.0333","0.0002","90","","92.464","0.002","90","","1061.73","0.04","170","0.1","170","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0263","0.0226","","","0.0554","0.0574","","","","","","1.06","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107594","9.2925","0.0002","12.654","0.0003","9.0308","0.0002","90","","92.474","0.002","90","","1060.92","0.04","160","0.1","160","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0271","0.0237","","","0.0578","0.0596","","","","","","1.052","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107595","9.28752","0.00019","12.6574","0.0003","9.02963","0.00018","90","","92.466","0.0018","90","","1060.5","0.04","150.01","0.1","150.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0257","0.0218","","","0.0535","0.0553","","","","","","1.03","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107596","9.2825","0.0002","12.6543","0.0003","9.027","0.0002","90","","92.466","0.002","90","","1059.36","0.04","140.01","0.1","140.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0263","0.0226","","","0.0556","0.0575","","","","","","1.036","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107597","9.2825","0.0002","12.6537","0.0003","9.02394","0.00019","90","","92.4988","0.0019","90","","1058.93","0.04","130","0.1","130","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0254","0.0215","","","0.0505","0.0521","","","","","","1.045","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107598","9.2826","0.0002","12.6502","0.0003","9.0188","0.0002","90","","92.499","0.002","90","","1058.04","0.04","120","0.1","120","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0255","0.0221","","","0.051","0.0527","","","","","","1.059","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107599","9.28172","0.00019","12.6461","0.0002","9.01718","0.00018","90","","92.5053","0.0018","90","","1057.4","0.03","110","0.11","110","0.11","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0263","0.0227","","","0.0544","0.0564","","","","","","1.028","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107600","9.2773","0.0002","12.6455","0.0003","9.0171","0.0002","90","","92.483","0.002","90","","1056.86","0.04","99.98","0.11","99.98","0.11","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0269","0.023","","","0.0566","0.059","","","","","","1.043","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107601","9.2738","0.0002","12.6428","0.0003","9.0144","0.0002","90","","92.47","0.002","90","","1055.93","0.04","89.9","0.3","89.9","0.3","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0276","0.0239","","","0.0582","0.0603","","","","","","1.037","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107602","9.3857","0.0003","12.7073","0.0004","9.0665","0.0003","90","","92.194","0.003","90","","1080.54","0.06","290","0.1","290","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0343","0.0282","","","0.0696","0.0739","","","","","","1.062","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107603","9.4049","0.0003","12.7226","0.0004","9.0743","0.0003","90","","92.152","0.003","90","","1085.02","0.06","309.99","0.1","309.99","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0347","0.0282","","","0.0681","0.0719","","","","","","1.057","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107604","9.4161","0.0003","12.7255","0.0004","9.0843","0.0003","90","","92.068","0.003","90","","1087.81","0.06","330.01","0.1","330.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0377","0.0297","","","0.077","0.082","","","","","","1.067","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107605","9.428","0.0002","12.7377","0.0003","9.0927","0.0002","90","","91.994","0.002","90","","1091.29","0.04","350.01","0.1","350.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0404","0.0321","","","0.0795","0.0858","","","","","","1.044","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107606","9.4503","0.0003","12.748","0.0004","9.1023","0.0003","90","","91.926","0.003","90","","1095.96","0.06","370","0.1","370","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0408","0.0313","","","0.0758","0.0824","","","","","","1.041","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107607","9.4658","0.0003","12.7447","0.0004","9.1115","0.0003","90","","91.912","0.003","90","","1098.59","0.06","390","0.1","390","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0427","0.0324","","","0.0784","0.0854","","","","","","1.058","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107608","9.4832","0.0004","12.7407","0.0005","9.1205","0.0004","90","","91.892","0.004","90","","1101.36","0.08","410","0.1","410","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0439","0.0319","","","0.076","0.0837","","","","","","1.047","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107609","9.5005","0.0004","12.7399","0.0005","9.1283","0.0003","90","","91.889","0.003","90","","1104.25","0.07","430","0.1","430","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0456","0.0336","","","0.0799","0.0879","","","","","","1.059","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107610","9.5132","0.0004","12.7475","0.0005","9.1351","0.0004","90","","91.838","0.004","90","","1107.24","0.08","450","0.1","450","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0504","0.0342","","","0.0817","0.0922","","","","","","1.038","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107611","9.5273","0.0006","12.7522","0.0007","9.1401","0.0005","90","","91.801","0.006","90","","1109.92","0.11","470","0.1","470","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0551","0.0366","","","0.0855","0.0974","","","","","","1.016","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107612","9.5075","0.0006","12.74","0.0006","9.1388","0.0004","90","","91.892","0.005","90","","1106.34","0.1","470.01","0.1","470.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.063","0.039","","","0.0908","0.1062","","","","","","1.024","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107613","7.0235","0.0003","11.4057","0.0005","13.3987","0.0006","90","","96.708","0.004","90","","1065.99","0.08","290","0.1","290","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.5418","CuKα","","0.0231","0.0225","","","0.0589","0.0593","","","","","","1.084","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107614","7.0116","0.0002","11.3717","0.0003","13.3708","0.0004","90","","96.705","0.003","90","","1058.81","0.05","242","4","242","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0225","0.0218","","","0.0563","0.0569","","","","","","1.11","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107615","7.001","0.0002","11.3406","0.0004","13.3463","0.0004","90","","96.705","0.003","90","","1052.39","0.06","192","4","192","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0211","0.0205","","","0.0524","0.0528","","","","","","1.131","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107616","6.988","0.0002","11.3115","0.0004","13.3234","0.0004","90","","96.682","0.003","90","","1045.99","0.06","142","4","142","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.5418","CuKα","","0.0222","0.0218","","","0.0566","0.0567","","","","","","1.146","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107617","6.977","0.0002","11.2898","0.0003","13.3041","0.0004","90","","96.687","0.003","90","","1040.82","0.05","99","13","99","13","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0195","0.019","","","0.0494","0.0498","","","","","","1.101","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107618","7.0391","0.0003","11.4914","0.0005","13.4616","0.0005","90","","96.676","0.004","90","","1081.51","0.08","335","8","335","8","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0266","0.0256","","","0.0676","0.0683","","","","","","1.09","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107619","7.0534","0.0003","11.5465","0.0005","13.4903","0.0006","90","","96.648","0.004","90","","1091.29","0.08","388","4","388","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0261","0.0249","","","0.0655","0.0665","","","","","","1.059","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107620","7.0638","0.0009","11.6103","0.0014","13.5208","0.0015","90","","96.459","0.011","90","","1101.8","0.2","438","4","438","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0397","0.0366","","","0.0999","0.1032","","","","","","1.056","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107621","7.0749","0.0006","11.6762","0.0009","13.5923","0.0012","90","","96.32","0.008","90","","1116.01","0.16","488","4","488","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0501","0.0419","","","0.1121","0.1202","","","","","","1.066","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107622","14.648","0.0009","12.4006","0.001","16.6062","0.001","90","","90","","90","","3016.4","0.4","296","2","296.15","","300000","16","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","BM5080","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1068","0.0621","","","0.1333","0.1504","","","","","","1.069","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107623","14.3847","0.0006","12.2888","0.0006","16.6029","0.0007","90","","90","","90","","2934.9","0.2","296","2","296.15","","700000","2","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.0883","0.0514","","","0.1171","0.1324","","","","","","1.04","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107624","14.1985","0.0009","12.0745","0.0009","16.5616","0.0011","90","","90","","90","","2839.3","0.3","296","2","296.15","","1670000","19","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1032","0.0631","","","0.1699","0.1927","","","","","","1.044","","","","has coordinates","183119","2020-10-21","18:00:00",""
"2107625","14.15","0.002","11.86","0.002","16.574","0.002","90","","90","","90","","2781.4","0.7","296","2","296.15","","2480000","12","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1605","0.0892","","","0.2134","0.2518","","","","","","1.063","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107626","14.138","0.003","11.686","0.003","16.583","0.003","90","","90","","90","","2739.8","1","296","2","296.15","","3170000","11","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1795","0.1053","","","0.2112","0.2482","","","","","","1.077","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107627","14.14","0.005","11.319","0.005","16.6","0.006","90","","90","","90","","2656.8","1.8","296","2","296.15","","4310000","16","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1345","0.1022","","","0.2756","0.2986","","","","","","1.289","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107628","5.3869","0.0005","5.3874","0.0004","24.579","0.003","90","","90.01","0.01","90","","713.32","0.12","","","293","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","bismuth strontium copper oxide","","","- Bi2.27 Cu O6.18 Sr1.73 -","- Bi2.27 Cu O6.246 Sr1.73 -","- Bi9.08 Cu4 O24.984 Sr6.92 -","4","0.5","BP5088","Mironov, Andrei V.; Petříček, Vaclav; Khasanova, Nellie R.; Antipov, Evgeny V.","New insight on bismuth cuprates with incommensurate modulated structures","Acta Crystallographica Section B","2016","72","3","395","403","10.1107/S2052520616005643","","","0.71069","MoKα","","0.0407","0.0407","","","0.0518","0.0518","","","","3.78","3.78","3.78","","","","has coordinates,has Fobs","183120","2020-10-21","18:00:00",""
"2107629","8.4283","0.0001","14.5984","0.0001","15.7057","0.0001","90","","90","","89.9943","0.0003","1932.42","0.03","95","","95","","","","","","","","","5","P 1 21 1 (c,2*a+c,b)","P 2yb (-1/2*x+z,1/2*x,y)","4","","","","- C12 H30 Co N11 O9 -","- C12 H30 Co N11.0006 O9 -","- C48 H120 Co4 N44.0024 O36 -","4","","DK5043","Dey, Somnath; Schönleber, Andreas; Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander; Larsen, Finn Krebs","The <i>Z</i>' = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate governed by C—H···O hydrogen bonds","Acta Crystallographica Section B","2016","72","3","372","380","10.1107/S2052520616005503","","x-ray","0.50917","synchrotron","","0.1519","0.0493","","","0.0595","0.0662","","","","2.11","2.11","1.32","","","","has coordinates,has Fobs","183121","2020-10-21","18:00:00",""
"2107630","8.2451","0.0008","6.5202","0.0006","8.8214","0.0008","90","","96.509","0.003","90","","471.18","0.08","100","2","100","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- C11 H19 N -","- C11 H19 N -","- C22 H38 N2 -","2","0.5","GP5081","Mohamed, Sharmarke; Karothu, Durga Prasad; Naumov, Panče","Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts","Acta Crystallographica Section B","2016","72","4","551","561","10.1107/S2052520616006326","","","0.71073","MoKα","","0.081","0.0758","","","0.1456","0.1478","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","185006","2020-10-21","18:00:00",""
"2107631","6.6114","0.0003","20.4778","0.001","24.6057","0.0012","90","","90","","90","","3331.3","0.3","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H20 Cl N -","- C11 H20 Cl N -","- C132 H240 Cl12 N12 -","12","3","","Mohamed, Sharmarke; Karothu, Durga Prasad; Naumov, Panče","Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts","Acta Crystallographica Section B","2016","72","4","551","561","10.1107/S2052520616006326","","","1.54178","CuKα","","0.0512","0.0481","","","0.1145","0.1162","","","","","","1.06","","","","has coordinates,has Fobs","185006","2020-10-21","18:00:00",""
"2107632","20.275","0.0008","20.275","0.0008","5.0989","0.0002","90","","90","","90","","2096.03","0.14","296.2","0.2","296.2","0.2","","","","","","","","4","I 4/m","-I 4","87","","","","- C21 H27 Cl N2 -","- C21 H26 Cl N2 -","- C84 H104 Cl4 N8 -","4","0.25","","Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof","An insight into real and average structure from diffuse X-ray scattering ‒ a case study","Acta Crystallographica Section B","2016","72","4","571","583","10.1107/S2052520616005552","","x-ray","0.71073","MoKα","","0.0514","0.0411","","","0.1239","0.1561","","","","","","1.155","","","","has coordinates,has disorder,has Fobs","185007","2020-10-21","18:00:00",""
"2107633","20.275","0.0008","20.275","0.0008","5.0989","0.0002","90","","90","","90","","2096.03","0.14","296.2","0.2","296.2","0.2","","","","","","","","4","I 4/m","-I 4","87","","","","- C21 H27 Cl N2 -","- C21 H27 Cl N2 -","- C84 H108 Cl4 N8 -","4","0.25","","Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof","An insight into real and average structure from diffuse X-ray scattering ‒ a case study","Acta Crystallographica Section B","2016","72","4","571","583","10.1107/S2052520616005552","","x-ray","0.71073","MoKα","","0.0496","0.0395","","","0.1208","0.1535","","","","","","1.166","","","","has coordinates,has disorder,has Fobs","185007","2020-10-21","18:00:00",""
"2107634","19.924","0.01","19.924","0.01","5.088","0.003","90","","90","","90","","2019.8","1.9","100","0.2","100","0.2","","","","","","","","4","I 4/m","-I 4","87","","","","- C21 H27 Cl N2 -","- C21 H27 Cl N2 -","- C84 H108 Cl4 N8 -","4","0.25","","Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof","An insight into real and average structure from diffuse X-ray scattering ‒ a case study","Acta Crystallographica Section B","2016","72","4","571","583","10.1107/S2052520616005552","","x-ray","0.71073","MoKα","","0.048","0.04","","","0.1131","0.1318","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","185007","2020-10-21","18:00:00",""
"2107635","19.924","0.01","19.924","0.01","5.088","0.003","90","","90","","90","","2019.8","1.9","100","0.2","100","0.2","","","","","","","","4","I 4/m","-I 4","87","","","","- C21 H27 Cl N2 -","- C21 H27 Cl N2 -","- C84 H108 Cl4 N8 -","4","0.25","","Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof","An insight into real and average structure from diffuse X-ray scattering ‒ a case study","Acta Crystallographica Section B","2016","72","4","571","583","10.1107/S2052520616005552","","x-ray","0.71073","MoKα","","0.0454","0.0378","","","0.1084","0.1276","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","185007","2020-10-21","18:00:00",""
"2107636","9.2196","0.0006","8.9077","0.0006","8.83","0.0006","90","","108.69","0.007","90","","686.93","0.08","303","2","303","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H15 As2 N3 O10 -","- C6 H15 As2 N3 O10 -","- C12 H30 As4 N6 O20 -","2","1","GW5042","Tyagi, Nidhi; Sinha, Nidhi; Yadav, Harsh; Kumar, Binay","Growth, morphology, structure and characterization of <small>L</small>-histidinium dihydrogen arsenate orthoarsenic acid single crystal","Acta Crystallographica Section B","2016","72","4","593","601","10.1107/S2052520616007629","","","0.71073","MoKα","","0.0716","0.0689","","","0.1969","0.2026","","","","","","1.121","","","","has coordinates,has Fobs","184760","2020-10-21","18:00:00",""
"2107637","9.6664","0.0009","9.6664","0.0009","2.8645","0.0003","90","","90","","90","","267.66","0.05","293","","293","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","indium molybdate","indium tetramolybdenum hexoxide","","- In Mo4 O6 -","- In Mo4 O6 -","- In2 Mo8 O12 -","2","0.125","DK5041","Schultz, Peter; Simon, Arndt; Oeckler, Oliver","Modulated crystal structure of InMo~4~O~6~","Acta Crystallographica Section B","2016","72","4","642","649","10.1107/S205252061600874X","","x-ray","0.71069","MoKα","","0.0456","0.0389","","","0.0739","0.076","","","","3.85","3.85","3.66","","","","has coordinates","184761","2020-10-21","18:00:00",""
"2107638","12.9577","0.0005","13.0369","0.0004","16.3908","0.0005","90","","90","","90","","2768.87","0.16","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","ethyl ester of glycyrrhetinic acid","ethyl-3/b-hydroxy-11-oxoolean-12-en-30-oate","","- C32 H50 O4 -","- C32 H50 O4 -","- C128 H200 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Szczołko, Wojciech; Gdaniec, Maria; Tykarska, Ewa","Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules","Acta Crystallographica Section B","2016","72","4","584","592","10.1107/S2052520616008180","","","0.71073","MoKα","","0.0631","0.0427","","","0.0697","0.0749","","","","","","0.923","","","","has coordinates,has Fobs","184762","2020-10-21","18:00:00",""
"2107639","11.7789","0.0002","13.0812","0.0003","18.7845","0.0004","90","","90","","90","","2894.36","0.1","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","isopropyl ester of glycyrrhetinic acid","isopropyl-3/b-hydroxy-11-oxoolean-12-en-30-oate","","- C33 H52 O4 -","- C33 H52 O4 -","- C132 H208 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Szczołko, Wojciech; Gdaniec, Maria; Tykarska, Ewa","Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules","Acta Crystallographica Section B","2016","72","4","584","592","10.1107/S2052520616008180","","","1.54184","CuKα","","0.0566","0.0526","","","0.139","0.1436","","","","","","1.076","","","","has coordinates,has Fobs","184762","2020-10-21","18:00:00",""
"2107640","12.87","0.0001","13.6972","0.0002","18.5682","0.0003","90","","90","","90","","3273.26","0.08","130","2","130","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-etylmorpholine ester of glycyrrhetinic acid","2-(morpholin-4-yl)ethyl-3/b-hydroxy-11-oxoolean-12-en-30-oate","","- C36 H57 N O5 -","- C36 H57 N O5 -","- C144 H228 N4 O20 -","4","1","","Langer, Dominik; Wicher, Barbara; Szczołko, Wojciech; Gdaniec, Maria; Tykarska, Ewa","Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules","Acta Crystallographica Section B","2016","72","4","584","592","10.1107/S2052520616008180","","","1.54178","CuKα","","0.0406","0.0388","","","0.1075","0.1096","","","","","","1.042","","","","has coordinates,has Fobs","184762","2020-10-21","18:00:00",""
"2107952","3.8551","0.0003","3.8551","0.0003","11.6782","0.0008","90","","90","","90","","173.56","0.02","293","","293","","","","","","","","","6","P 4/m m m","-P 4 2","123","YBCO","","","- Al0.16 Ba2 Ca0.05 Cu2.84 O6.75 Y0.95 -","- Al0.156 Ba2 Ca0.052 Cu2.844 O6.74 Y0.948 -","- Al0.156 Ba2 Ca0.052 Cu2.844 O6.74 Y0.948 -","1","0.0625","YB5010","Pascale, Lise; Truccato, Marco; Operti, Lorenza; Agostino, Angelo","Effect of Al and Ca co-doping, in the presence of Te, in superconducting YBCO whiskers growth","Acta Crystallographica Section B","2016","72","5","702","708","10.1107/S2052520616009823","","","0.7107","MoKα","","0.0207","0.0207","","","0.0375","0.0375","","","","","","1.52","","","","has coordinates","186963","2020-10-21","18:00:00",""
"2107953","3.8526","0.0005","3.8526","0.0005","11.666","0.0015","90","","90","","90","","173.15","0.04","293","","293","","","","","","","","","6","P 4/m m m","-P 4 2","123","YBCO","","","- Al0.1 Ba2 Ca0.08 Cu2.9 O6.89 Y0.92 -","- Al0.101 Ba2 Ca0.077 Cu2.899 O6.88 Y0.923 -","- Al0.101 Ba2 Ca0.077 Cu2.899 O6.88 Y0.923 -","1","0.0625","","Pascale, Lise; Truccato, Marco; Operti, Lorenza; Agostino, Angelo","Effect of Al and Ca co-doping, in the presence of Te, in superconducting YBCO whiskers growth","Acta Crystallographica Section B","2016","72","5","702","708","10.1107/S2052520616009823","","","0.7107","MoKα","","0.0199","0.0199","","","0.0274","0.0274","","","","","","0.92","","","","has coordinates","186963","2020-10-21","18:00:00",""
"2107954","8.88375","0.00018","8.88375","0.00018","12.701","0.0003","90","","90","","90","","1002.38","0.04","293","","293","","","","","","","","","5","I 4 2 2","I 4 2","97","","","","- C H6 I3 N Pb -","- C H6 I3 N Pb -","- C4 H24 I12 N4 Pb4 -","4","0.25","DK5045","Arakcheeva, Alla; Chernyshov, Dmitry; Spina, Massimo; Forró, László; Horváth, Endre","CH~3~NH~3~PbI~3~: precise structural consequences of water absorption at ambient conditions","Acta Crystallographica Section B","2016","72","5","716","722","10.1107/S2052520616010428","","","0.68362","synchrotron","","0.0129","0.0118","","","0.0149","0.0153","","","","","","1.19","","","","has coordinates","186964","2020-10-21","18:00:00",""
"2107955","8.8829","0.0003","8.8829","0.0003","12.7008","0.0004","90","","90","","90","","1002.17","0.06","293","","293","","","","","","","","","6","P 42 21 2","P 4n 2n","94","","","","- C0.925 H5.55 I2.982 N0.925 O0.088 Pb -","- C0.924 H5.544 I2.98 N0.924 O0.088 Pb -","- C3.696 H22.176 I11.92 N3.696 O0.352 Pb4 -","4","0.5","DK5045","Arakcheeva, Alla; Chernyshov, Dmitry; Spina, Massimo; Forró, László; Horváth, Endre","CH~3~NH~3~PbI~3~: precise structural consequences of water absorption at ambient conditions","Acta Crystallographica Section B","2016","72","5","716","722","10.1107/S2052520616010428","","","0.68362","synchrotron","","0.0756","0.0411","","","0.058","0.0676","","","","","","1.52","","","","has coordinates,has Fobs","186964","2020-10-21","18:00:00",""
"2107956","8.9389","0.0005","9.7292","0.0007","16.065","0.0008","89.067","0.005","78.856","0.004","62.927","0.006","1216.48","0.15","170","2","170","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H26 N4 O2 -","- C28 H26 N4 O2 -","- C56 H52 N8 O4 -","2","1","EB5049","Di Paolo, Matias; Bossi, Mariano L.; Baggio, Ricardo; Suarez, Sebastián A.","Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study","Acta Crystallographica Section B","2016","72","5","684","692","10.1107/S2052520616009343","","","0.71073","MoKα","","0.1112","0.0653","","","0.165","0.2026","","","","","","0.909","","","","has coordinates,has disorder,has Fobs","186965","2020-10-21","18:00:00",""
"2107957","9.425","0.0006","11.6209","0.0004","12.608","0.0005","88.708","0.003","68.696","0.005","86.313","0.004","1283.89","0.11","170","2","170","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H33 N3 O4 -","- C30 H33 N3 O4 -","- C60 H66 N6 O8 -","2","1","EB5049","Di Paolo, Matias; Bossi, Mariano L.; Baggio, Ricardo; Suarez, Sebastián A.","Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study","Acta Crystallographica Section B","2016","72","5","684","692","10.1107/S2052520616009343","","","0.71073","MoKα","","0.1033","0.0598","","","0.1339","0.1712","","","","","","1.037","","","","has coordinates,has Fobs","186965","2020-10-21","18:00:00",""
"2107958","16.663","0.006","7.943","0.005","8.924","0.005","90","","94.725","0.005","90","","1177.1","1.1","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H12 Br2 O2 -","- C10 H12 Br2 O2 -","- C40 H48 Br8 O8 -","4","1","LO5009","Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.","Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes","Acta Crystallographica Section B","2016","72","5","693","701","10.1107/S2052520616009835","","","0.71073","MoKα","","0.1599","0.0774","","","0.1909","0.2646","","","","","","0.967","","","","has coordinates,has Fobs","186966","2020-10-21","18:00:00",""
"2107959","39.897","0.006","8.421","0.004","9.321","0.005","90","","91.622","0.005","90","","3130","2","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C30 H52 Br2 O2 -","- C30 H52 Br2 O2 -","- C120 H208 Br8 O8 -","4","1","","Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.","Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes","Acta Crystallographica Section B","2016","72","5","693","701","10.1107/S2052520616009835","","","0.71073","MoKα","","0.164","0.0929","","","0.1996","0.2304","","","","","","1.053","","","","has coordinates,has Fobs","186966","2020-10-21","18:00:00",""
"2107960","45.22","0.007","8.374","0.004","9.279","0.004","90","","91.809","0.005","90","","3512","2","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H60 Br2 O2 -","- C34 H60 Br2 O2 -","- C136 H240 Br8 O8 -","4","1","","Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.","Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes","Acta Crystallographica Section B","2016","72","5","693","701","10.1107/S2052520616009835","","","0.71073","MoKα","","0.1752","0.1074","","","0.2824","0.3195","","","","","","1.035","","","","has coordinates,has Fobs","186966","2020-10-21","18:00:00",""
"2107961","110.75","0.005","8.2292","0.0003","9.1539","0.0003","90","","92.268","0.002","90","","8336.2","0.6","294","2","294","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C42 H76 Br2 O2 -","- C42 H76 Br2 O2 -","- C336 H608 Br16 O16 -","8","1","","Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.","Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes","Acta Crystallographica Section B","2016","72","5","693","701","10.1107/S2052520616009835","","","0.71073","MoKα","","0.1329","0.1132","","","0.2814","0.2923","","","","","","1.129","","","","has coordinates,has Fobs","186966","2020-10-21","18:00:00",""
"2107962","8.7977","0.0009","10.3488","0.001","13.4887","0.001","84.101","0.007","87.035","0.007","73.903","0.009","1173.34","0.19","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C24 H34 N6 -","- C24 H34 N6 -","- C48 H68 N12 -","2","1","","Raghavaiah, P.; Kuladeep, R.; Narayana Rao, D.; Jyothi Lakshmi, A.; Srujana, P.; Subbalakshmi, J.","<i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes: consequences of flexible ethylene spacers with heterocyclic moieties and amine functionalities","Acta Crystallographica Section B","2016","72","5","709","715","10.1107/S2052520616009537","","","0.71073","MoKα","","0.1078","0.0594","","","0.1274","0.1581","","","","","","1.015","","","","has coordinates,has Fobs","186967","2020-10-21","18:00:00",""
"2107963","8.2134","0.0011","12.2105","0.0011","21.052","0.003","90","","90","","90","","2111.3","0.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H22 N6 -","- C24 H22 N6 -","- C96 H88 N24 -","4","1","","Raghavaiah, P.; Kuladeep, R.; Narayana Rao, D.; Jyothi Lakshmi, A.; Srujana, P.; Subbalakshmi, J.","<i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes: consequences of flexible ethylene spacers with heterocyclic moieties and amine functionalities","Acta Crystallographica Section B","2016","72","5","709","715","10.1107/S2052520616009537","","","0.71073","MoKα","","0.1534","0.071","","","0.0907","0.1228","","","","","","0.951","","","","has coordinates,has Fobs","186967","2020-10-21","18:00:00",""
"2107964","13.143","0.0012","10.3517","0.0009","16.1607","0.0015","90","","101.651","0.001","90","","2153.4","0.3","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C22 H30 N6 -","- C22 H30 N6 -","- C88 H120 N24 -","4","1","","Raghavaiah, P.; Kuladeep, R.; Narayana Rao, D.; Jyothi Lakshmi, A.; Srujana, P.; Subbalakshmi, J.","<i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes: consequences of flexible ethylene spacers with heterocyclic moieties and amine functionalities","Acta Crystallographica Section B","2016","72","5","709","715","10.1107/S2052520616009537","","","0.71073","MoKα","","0.0752","0.0511","","","0.1391","0.1573","","","","","","1.031","","","","has coordinates,has Fobs","186967","2020-10-21","18:00:00",""
"2107965","7.3215","0.0001","9.8106","0.0001","6.7539","0.0001","90","","115.71","0.002","90","","437.095","0.012","110","2","110","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2-nitroimidazole","","","- C3 H3 N3 O2 -","- C3 H3 N3 O2 -","- C12 H12 N12 O8 -","4","1","GW5044","Kalaiarasi, Chinnasamy; Pavan, Mysore S.; Kumaradhas, Poomani","Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study","Acta Crystallographica Section B","2016","72","5","775","786","10.1107/S2052520616010581","","x-ray","0.71073","MoKα","","0.034","0.023","","","","0.046","","","","","","1.635","","","","has coordinates","186840","2020-10-21","18:00:00",""
"2107966","5.6366","0.0004","11.0112","0.0008","17.8309","0.0014","90","","90","","90","","1106.69","0.14","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C9 H16 S Si -","- C9 H16 S Si -","- C36 H64 S4 Si4 -","4","1","PS5052","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions","Acta Crystallographica Section B","2016","72","5","753","762","10.1107/S2052520616010969","","","0.71073","MoKα","","0.03","0.0247","","","0.0276","0.0281","","","","","","1.52","","","","has coordinates,has Fobs","186841","2020-10-21","18:00:00",""
"2107967","7.962","0.002","13.842","0.003","15.326","0.003","92.33","0.006","99.313","0.01","90.721","0.011","1665.1","0.6","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H28 S Si -","- C15 H28 S Si -","- C60 H112 S4 Si4 -","4","2","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions","Acta Crystallographica Section B","2016","72","5","753","762","10.1107/S2052520616010969","","","0.71069","MoKα","","0.0995","0.0565","","","0.0511","0.054","","","","","","1.74","","","","has coordinates,has Fobs","186841","2020-10-21","18:00:00",""
"2107968","9.4082","0.0007","11.2004","0.0008","16.3446","0.0012","79.108","0.003","83.424","0.003","89.3","0.003","1680.1","0.2","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H28 S Si -","- C15 H28 S Si -","- C60 H112 S4 Si4 -","4","2","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions","Acta Crystallographica Section B","2016","72","5","753","762","10.1107/S2052520616010969","","","0.71073","MoKα","","0.0661","0.0385","","","0.0417","0.0431","","","","","","1.95","","","","has coordinates,has Fobs","186841","2020-10-21","18:00:00",""
"2107969","6.2535","0.0007","7.2501","0.0008","32.335","0.004","92.496","0.006","91.452","0.006","107.191","0.006","1398.1","0.3","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C12 H22 S Si -","- C12 H22 S Si -","- C48 H88 S4 Si4 -","4","2","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions","Acta Crystallographica Section B","2016","72","5","753","762","10.1107/S2052520616010969","","","0.71069","MoKα","","0.0477","0.0438","","","0.0538","0.0545","","","","","","2.37","","","","has coordinates,has Fobs","186841","2020-10-21","18:00:00",""
"2107970","8.3052","0.0005","6.1117","0.0003","23.7414","0.0013","90","","93.652","0.002","90","","1202.64","0.11","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H33 N3 O6 S -","- C22 H33 N3 O6 S -","- C44 H66 N6 O12 S2 -","2","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.0762","0.0361","","","0.0779","0.1128","","","","","","1.004","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107971","16.9513","0.0009","6.9458","0.0005","21.5346","0.0011","90","","95.409","0.001","90","","2524.2","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H30 N2 O4 S -","- C25 H30 N2 O4 S -","- C100 H120 N8 O16 S4 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1487","0.0679","","","0.1431","0.1922","","","","","","1.005","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107972","8.6363","0.0003","20.6504","0.0008","12.9243","0.0006","90","","93.435","0.001","90","","2300.82","0.16","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H28 N2 O3 S -","- C25 H28 N2 O3 S -","- C100 H112 N8 O12 S4 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.0946","0.046","","","0.1041","0.1373","","","","","","1.003","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107973","6.8375","0.0003","15.8835","0.0007","23.2329","0.0009","90","","92.451","0.001","90","","2520.86","0.18","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C25 H27 N3 O3 S2 -","- C25 H27 N3 O3 S2 -","- C100 H108 N12 O12 S8 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.09","0.0463","","","0.1078","0.1482","","","","","","1.002","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107974","16.9383","0.0008","6.5283","0.0003","17.8173","0.0009","90","","111.406","0.002","90","","1834.3","0.15","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H23 Cl N2 S -","- C18 H23 Cl N2 S -","- C72 H92 Cl4 N8 S4 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1004","0.0485","","","0.1014","0.1382","","","","","","1","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107975","20.9755","0.0012","7.716","0.0004","10.6432","0.0007","90","","93.067","0.002","90","","1720.1","0.17","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H45 Cl N4 S2 -","- C36 H45 Cl N4 S2 -","- C72 H90 Cl2 N8 S4 -","2","0.5","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1363","0.097","","","0.2615","0.2955","","","","","","1","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107976","13.0982","0.0008","18.2551","0.0009","7.8088","0.0004","90","","100.698","0.002","90","","1834.7","0.17","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H23 Br N2 S -","- C18 H23 Br N2 S -","- C72 H92 Br4 N8 S4 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1075","0.0494","","","0.1072","0.1493","","","","","","1.004","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107977","21.1781","0.0012","7.8799","0.0004","10.5126","0.0008","90","","87.993","0.002","90","","1753.28","0.19","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H45 Br N4 S2 -","- C36 H45 Br N4 S2 -","- C72 H90 Br2 N8 S4 -","2","0.5","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1369","0.0923","","","0.2438","0.2869","","","","","","1.003","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107978","11.6341","0.0017","17.8996","0.0016","20.096","0.003","90","","101.098","0.012","90","","4106.6","0.9","90","2","90","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0797","0.0501","","","0.0966","0.1045","","","","","","0.879","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107979","11.6463","0.0011","17.9257","0.0012","20.11","0.003","90","","101.06","0.009","90","","4120.3","0.8","120","2","120","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0493","0.0378","","","0.0787","0.0814","","","","","","0.983","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107980","11.6801","0.0009","17.9212","0.001","20.1555","0.0015","90","","100.954","0.006","90","","4142.1","0.5","150","2","150","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0345","0.03","","","0.0688","0.0705","","","","","","1.009","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107981","11.6874","0.0011","17.9345","0.0012","20.1975","0.0018","90","","100.976","0.007","90","","4156.1","0.6","165","2","165","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0424","0.0351","","","0.0754","0.0786","","","","","","0.977","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107982","11.703","0.0012","17.9455","0.0013","20.2104","0.0019","90","","101.001","0.008","90","","4166.5","0.7","180","2","180","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0446","0.0363","","","0.0763","0.0794","","","","","","0.978","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107983","11.7471","0.0014","17.9659","0.0015","20.25","0.002","90","","100.904","0.009","90","","4196.5","0.7","210","2","210","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0583","0.0442","","","0.0913","0.0971","","","","","","0.966","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107984","11.801","0.002","18.019","0.002","20.201","0.004","90","","100.958","0.015","90","","4217.3","1.2","240","2","240","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0727","0.0593","","","0.159","0.1808","","","","","","1.04","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107985","13.4301","0.0011","16.2937","0.0008","18.8001","0.0014","90","","106.835","0.006","90","","3937.6","0.5","90","2","90","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0686","0.0441","","","0.1005","0.1113","","","","","","1.024","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107986","13.4487","0.0012","16.3096","0.0009","18.8302","0.0016","90","","106.902","0.006","90","","3951.9","0.5","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0727","0.0457","","","0.1026","0.1145","","","","","","1.02","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107987","13.4625","0.0006","16.3181","0.0005","18.8624","0.0008","90","","106.983","0.003","90","","3963","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0796","0.0461","","","0.1059","0.1219","","","","","","1.013","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107988","13.4813","0.0014","16.3521","0.001","18.8926","0.0018","90","","107.073","0.008","90","","3981.3","0.6","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0801","0.0462","","","0.1058","0.122","","","","","","1.013","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107989","13.5052","0.0013","16.382","0.001","18.9409","0.0018","90","","107.106","0.007","90","","4005.1","0.6","210","2","210","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.1113","0.051","","","0.1068","0.1308","","","","","","0.97","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107990","13.5221","0.0018","16.3924","0.0013","18.982","0.002","90","","107.079","0.01","90","","4022","0.8","240","2","240","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.1095","0.051","","","0.1125","0.1414","","","","","","1.008","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107991","13.5393","0.0017","16.4475","0.0016","19.021","0.002","90","","107.159","0.009","90","","4047.2","0.8","270","2","270","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.128","0.0493","","","0.1052","0.1377","","","","","","0.914","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107992","17.8252","0.0007","7.2708","0.0002","20.6396","0.0007","90","","90","","90","","2674.96","0.16","100.03","0.1","100.03","0.1","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C13 H19 Cl N2 O2 -","- C13 H19 Cl N2 O2 -","- C104 H152 Cl8 N16 O16 -","8","1","UM5004","Jacobs, Jeroen; Moris, Michele; De Samber, Tim; Vrijdag, Johannes; De Borggraeve, Wim; Van Meervelt, Luc","The orthorhombic pseudopolymorph of tacrine hydrochloride","Acta Crystallographica Section B","2016","72","5","771","774","10.1107/S2052520616011094","","","0.71073","MoKα","","0.0521","0.0423","","","0.1018","0.1067","","","","","","1.075","","","","has coordinates,has disorder","186844","2020-10-21","18:00:00",""
"2107993","15.5326","0.0002","15.5326","0.0002","11.804","0.0002","90","","90","","90","","2847.85","0.07","293","","293","","","","","","","","","8","P 4/n n c :2","-P 4a 2bc","126","","","","- Al7.62 Ca18.1 Fe2.55 Mg0.63 Na0.9 O78 Si18 Ti2.2 -","- Al7.616 Ca18.104 Fe2.576 Mg0.616 Na0.896 O78 Si18 Ti2.192 -","- Al15.232 Ca36.208 Fe5.152 Mg1.232 Na1.792 O156 Si36 Ti4.384 -","2","0.125","BP5089","Aksenov, Sergey M.; Chukanov, Nikita V.; Rusakov, Vyacheslav S.; Panikorovskii, Taras L.; Rastsvetaeva, Ramiza K.; Gainov, Ramil R.; Vagizov, Farit G.; Lyssenko, Konstantin A.; Belakovskiy, Dmitry I.","Towards a revisitation of vesuvianite-group nomenclature: the crystal structure of Ti-rich vesuvianite from Alchuri, Shigar Valley, Pakistan","Acta Crystallographica Section B","2016","72","5","744","752","10.1107/S2052520616010246","","","0.71069","MoKα","","0.0356","0.0312","","","0.0534","0.0565","","","","","","1.02","","","","has coordinates,has Fobs","186845","2020-10-21","18:00:00",""
"2107996","7.6021","0.0015","8.4538","0.0017","15.375","0.003","88.99","0.03","84.05","0.03","64.75","0.03","888.5","0.4","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","2-(2,3-dimethylphenyl)aminobenzoic acid 2-methylpyridine solvate form I","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C42 H44 N4 O4 -","2","1","LO5010","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0523","0.0434","","","0.1154","0.1228","","","","","","1.049","","","","has coordinates","188930","2020-10-21","18:00:00",""
"2107997","7.7857","0.0016","8.1859","0.0016","27.953","0.006","90","","96.87","0.03","90","","1768.7","0.6","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(2,3-dimethylphenyl)aminobenzoic acid 2methylpyridine solvate form II","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0642","0.0446","","","0.1166","0.1306","","","","","","1.044","","","","has coordinates","188930","2020-10-21","18:00:00",""
"2107998","7.6738","0.0006","7.7598","0.0006","16.2725","0.0012","78.957","0.001","83.673","0.002","65.094","0.001","862.12","0.11","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","2-(2,3-dimethylphenyl)aminobenzoic acid 3-methylpyridine solvate","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C42 H44 N4 O4 -","2","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0483","0.0406","","","0.1105","0.1172","","","","","","1.049","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2107999","7.6718","0.0015","7.7441","0.0015","16.056","0.003","80.06","0.03","84.88","0.03","65.5","0.03","854.8","0.4","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","2-(2,3-dimethylphenyl)aminobenzoic acid 3-chloropyridine solvate","","- C20 H19 Cl N2 O2 -","- C20 H19 Cl N2 O2 -","- C40 H38 Cl2 N4 O4 -","2","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0542","0.04","","","0.1125","0.1218","","","","","","1.046","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2108000","7.5271","0.0015","7.5702","0.0015","15.664","0.003","88.11","0.03","78.41","0.03","89.2","0.03","873.9","0.3","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","2-(2,3-dimethylphenyl)aminobenzoic acid 4-methylpyridine solvate","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C42 H44 N4 O4 -","2","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0627","0.046","","","0.1246","0.1351","","","","","","1.065","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2108001","7.7585","0.0016","8.0699","0.0016","28.056","0.006","90","","97.29","0.03","90","","1742.4","0.6","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-[(3-chloro-2-methylphenyl)amino]benzoic acid) 2-methylpyridine solvate","","- C20 H19 Cl N2 O2 -","- C20 H19 Cl N2 O2 -","- C80 H76 Cl4 N8 O8 -","4","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.051","0.0386","","","0.0973","0.1054","","","","","","1.024","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2108002","7.8069","0.0016","13.987","0.003","32.185","0.006","90","","90","","90","","3514.4","1.2","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-[(3-chloro-2-methylphenyl)amino]benzoic acid) 3-methylpyridine solvate","","- C20 H19 Cl N2 O2 -","- C20 H19 Cl N2 O2 -","- C160 H152 Cl8 N16 O16 -","8","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.061","0.0397","","","0.0934","0.1077","","","","","","1.032","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2108003","9.3862","0.0002","10.7268","0.0002","13.3463","0.0003","70.106","0.001","75.783","0.002","84.529","0.001","1224.77","0.05","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H17 Cu F6 N3 O4 -","- C24 H17 Cu F6 N3 O4 -","- C48 H34 Cu2 F12 N6 O8 -","2","1","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","0.71073","MoKα","","0.0555","0.0456","","","0.126","0.1368","","","","","","1.043","","","","has coordinates,has Fobs","188931","2020-10-21","18:00:00",""
"2108004","11.5334","0.0004","9.2949","0.0002","13.0287","0.0005","90","","115.198","0.005","90","","1263.79","0.09","293","2","293","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","","","- C24 H17 F6 N3 O4 Zn -","- C24 H17 F6 N3 O4 Zn -","- C48 H34 F12 N6 O8 Zn2 -","2","0.5","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","0.71073","MoKα","","0.0479","0.0344","","","0.0812","0.0893","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","188931","2020-10-21","18:00:00",""
"2108005","16.698","0.0004","7.5724","0.0002","11.9436","0.0003","90","","121.097","0.002","90","","1293.17","0.06","293","2","293","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C24 H16 Cu F6 N2 O4 -","- C24 H16 Cu F6 N2 O4 -","- C48 H32 Cu2 F12 N4 O8 -","2","0.25","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","0.71073","MoKα","","0.0451","0.0439","","","0.127","0.1285","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","188931","2020-10-21","18:00:00",""
"2108006","16.8348","0.0015","7.2272","0.0004","12.2602","0.0008","90","","121.311","0.005","90","","1274.43","0.17","293","2","293","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C24 H16 F6 N2 O4 Zn -","- C24 H16 F6 N2 O4 Zn -","- C48 H32 F12 N4 O8 Zn2 -","2","0.25","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","1.54184","CuKα","","0.05","0.0445","","","0.114","0.1184","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","188931","2020-10-21","18:00:00",""
"2108007","7.211","0.0005","8.9713","0.0007","10.9554","0.0009","92.223","0.007","106.931","0.007","113.347","0.007","612.83","0.1","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H16 F6 N2 O4 Zn -","- C24 H16 F6 N2 O4 Zn -","- C24 H16 F6 N2 O4 Zn -","1","0.5","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","1.54184","CuKα","","0.0546","0.05","","","0.1297","0.1376","","","","","","1.082","","","","has coordinates,has Fobs","188931","2020-10-21","18:00:00",""
"2108008","8.646","0.0004","9.6246","0.0004","9.6615","0.0005","65.711","0.005","78.619","0.004","88.191","0.004","717.29","0.07","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C32 H22 Cu F6 N2 O4 -","- C32 H22 Cu F6 N2 O4 -","- C32 H22 Cu F6 N2 O4 -","1","0.5","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","0.71073","MoKα","","0.0622","0.0457","","","0.1031","0.1132","","","","","","1.032","","","","has coordinates,has Fobs","188931","2020-10-21","18:00:00",""
"2108010","8.1661","0.0003","12.8545","0.0002","14.235","0.0004","93.5777","0.0008","116.309","0.0007","89.593","0.003","1336.52","0.07","100","","100","","","","","","","","Chengde, Hebei, China","5","?","?","","andesine","","","- Al1.44 Ca0.49 Na0.51 O8 Si2.56 -","- Al1.44 Ca0.49 Na0.51 O8 Si2.56 -","- Al11.52 Ca3.92 Na4.08 O64 Si20.48 -","8","","DK5048","Xu, Huifang; Jin, Shiyun; Noll, Bruce C.","Incommensurate density modulation in a Na-rich plagioclase feldspar: <i>Z</i>-contrast imaging and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2016","72","6","904","915","10.1107/S205252061601578X","","x-ray","0.71073","MoKα","","0.037","0.029","","","0.1071","0.1107","","","","2.05","2.05","1.84","","","","has coordinates","188818","2020-10-21","18:00:00",""
"2108011","9.606","0.003","5.324","0.007","14.666","0.002","90","","94.06","0.03","90","","748.2","1","300","","300","","","","","","","","","4","P 1 21 1","P 2yb","4","l-leucine at 300 K","2-amino-4-methylpentanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","2","FX5005","Binns, Jack; Parsons, Simon; McIntyre, Garry J.","Accurate hydrogen parameters for the amino acid <small>L</small>-leucine","Acta Crystallographica Section B","2016","72","6","885","892","10.1107/S2052520616015699","","","0.8","neutron","","0.0818","0.0582","","","0.1203","0.1341","","","","","","1.102","","","","has coordinates,has Fobs","188819","2020-10-21","18:00:00",""
"2108012","9.562","0.002","5.301","0.001","14.519","0.003","90","","94.2","0.02","90","","734","0.3","120","","120","","","","","","","","","4","P 1 21 1","P 2yb","4","l-leucine at 120 K","2-amino-4-methylpentanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","2","","Binns, Jack; Parsons, Simon; McIntyre, Garry J.","Accurate hydrogen parameters for the amino acid <small>L</small>-leucine","Acta Crystallographica Section B","2016","72","6","885","892","10.1107/S2052520616015699","","","0.8","neutron","","0.1183","0.079","","","0.1525","0.1713","","","","","","1.141","","","","has coordinates,has Fobs","188819","2020-10-21","18:00:00",""
"2108013","14.2651","0.0005","4.5853","0.0002","14.2789","0.0005","90","","117.999","0.002","90","","824.66","0.06","150","","150","","","","","","","","","4","P 1 n 1","P -2yac","7","","rubidium hydrogen sulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","4","FX5004","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.85","neutron","","0.0626","0.0482","","0.1313","0.1121","0.1121","","","","","","0.9617","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108014","14.3602","0.0019","4.6156","0.0006","14.413","0.002","90","","118.069","0.008","90","","842.9","0.2","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.85","neutron","","0.0886","0.0552","","0.1444","0.1062","0.1062","","","","","","0.9998","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108015","14.3602","0.0019","4.6156","0.0006","14.413","0.002","90","","118.069","0.008","90","","842.9","0.2","300","","300","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","rubidium hydrogen sulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.85","neutron","","0.0837","0.0508","","0.1318","0.0957","0.0957","","","","","","0.9097","","","","has coordinates","188820","2020-10-21","18:00:00",""
"2108016","14.3602","0.0019","4.6156","0.0006","14.413","0.002","90","","118.069","0.008","90","","842.9","0.2","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.038","0.0274","","0.057","0.0532","0.057","","","","","","1","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108017","14.324","0.003","4.6263","0.0009","14.401","0.007","90","","117.74","0.03","90","","844.6","0.5","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0403","0.0234","","0.0749","0.055","0.055","","","","","","1.0174","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108018","14.166","0.005","4.5982","0.0009","14.326","0.004","90","","117.68","0.03","90","","826.4","0.5","293","","293","","","","","","","","","4","P 1 n 1","P -2yac","7","","rubidium hydrogen sulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","4","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0484","0.0437","","0.1823","0.1162","0.1162","","","","","","0.8328","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108019","7.3202","0.0007","7.765","0.002","7.3247","0.0008","90","","110.938","0.007","90","","388.85","0.12","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H4 O16 Rb4 S4 -","4","1","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0447","0.032","","0.2266","0.0727","0.0727","","","","","","0.9804","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108020","14.3405","0.0007","4.615","0.0002","14.3723","0.0012","90","","118.054","0.004","90","","839.42","0.09","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0622","0.0557","","0.1569","0.148","0.1569","","","","","","0.9896","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108021","14.334","0.005","4.6197","0.0017","14.361","0.009","90","","118.94","0.03","90","","832.2","0.7","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0996","0.0689","","0.1809","0.139","0.139","","","","","","1.0386","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108022","15.9356","0.0004","7.48389","0.00015","17.139","0.0004","90","","112.052","0.003","90","","1894.47","0.09","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H9 N3 O5 -","- C7 H9 N3 O5 -","- C56 H72 N24 O40 -","8","2","EB5052","Daszkiewicz, Marek; Mielcarek, Agnieszka","Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach","Acta Crystallographica Section B","2016","72","6","916","926","10.1107/S2052520616016139","","","0.71073","MoKα","","0.0466","0.0382","","","0.0991","0.1052","","","","","","1.046","","","","has coordinates,has Fobs","188821","2020-10-21","18:00:00",""
"2108023","15.9394","0.0004","5.01801","0.00011","12.931","0.0003","90","","101.367","0.002","90","","1013.99","0.04","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H10 N2 O6 S -","- C7 H10 N2 O6 S -","- C28 H40 N8 O24 S4 -","4","1","","Daszkiewicz, Marek; Mielcarek, Agnieszka","Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach","Acta Crystallographica Section B","2016","72","6","916","926","10.1107/S2052520616016139","","","0.71073","MoKα","","0.0322","0.0282","","","0.075","0.077","","","","","","1.084","","","","has coordinates,has Fobs","188821","2020-10-21","18:00:00",""
"2108024","6.1643","0.0003","10.2128","0.0004","29.824","0.0016","90","","92.439","0.004","90","","1875.86","0.15","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H18 F6 N4 O4 Si -","- C14 H18 F6 N4 O4 Si -","- C56 H72 F24 N16 O16 Si4 -","4","1","","Daszkiewicz, Marek; Mielcarek, Agnieszka","Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach","Acta Crystallographica Section B","2016","72","6","916","926","10.1107/S2052520616016139","","","0.71073","MoKα","","0.0677","0.0437","","","0.1109","0.1267","","","","","","1.026","","","","has coordinates,has Fobs","188821","2020-10-21","18:00:00",""
"2108025","15.0445","0.0008","8.8682","0.0004","8.1133","0.0004","90","","104.638","0.005","90","","1047.32","0.09","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H22 F6 N4 O6 Si -","- C14 H22 F6 N4 O6 Si -","- C28 H44 F12 N8 O12 Si2 -","2","0.5","","Daszkiewicz, Marek; Mielcarek, Agnieszka","Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach","Acta Crystallographica Section B","2016","72","6","916","926","10.1107/S2052520616016139","","","0.71073","MoKα","","0.0764","0.0471","","","0.1003","0.1128","","","","","","1.088","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108026","11.947","0.002","6.696","0.001","12.598","0.003","90","","108.6","0.03","90","","955.2","0.4","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","tricyano-1,4-dithiino[c]-isothiazole","tricyano-1,4-dithiino[c]-isothiazole","","- C8 N4 S3 -","- C8 N4 S3 -","- C32 N16 S12 -","4","1","","Curtis, Farren; Wang, Xiaopeng; Marom, Noa","Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[<i>c</i>]-isothiazole","Acta Crystallographica Section B","2016","72","4","562","570","10.1107/S2052520616009227","","","0.71073","MoKα","","0.0997","0.0474","","","0.0875","0.1049","","","","","","0.959","","","","has coordinates","190750","2020-10-21","18:00:00",""
"2108027","9.61865","0.00009","5.03554","0.00003","13.75158","0.00013","90","","162.404","0.0003","90","","201.349","0.004","293","","293","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","hematite","","","- Fe2 O3 -","- Fe2 O3 -","- Fe8 O12 -","4","0.5","DQ5016","Fabrykiewicz, P.; Stekiel, M.; Sosnowska, I.; Przeniosło, R.","Deformations of the α-Fe~2~O~3~ rhombohedral lattice across the Néel temperature","Acta Crystallographica Section B","2017","73","1","27","32","10.1107/S2052520616017935","powder diffraction","x-ray","0.40086","synchrotron","","0.0317","0.021","","0.0316","0.0294","","","","1.37","","","","","","","has coordinates,has Fobs","191415","2020-10-21","18:00:00",""
"2108028","9.6892","0.00008","5.08737","0.00002","13.84868","0.00011","90","","162.351","0.0002","90","","206.967","0.003","1053","","1053","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","hematite","","","- Fe2 O3 -","- Fe2 O3 -","- Fe8 O12 -","4","0.5","DQ5016","Fabrykiewicz, P.; Stekiel, M.; Sosnowska, I.; Przeniosło, R.","Deformations of the α-Fe~2~O~3~ rhombohedral lattice across the Néel temperature","Acta Crystallographica Section B","2017","73","1","27","32","10.1107/S2052520616017935","powder diffraction","x-ray","0.40086","synchrotron","","0.0441","0.0312","","0.0404","0.0392","","","","1.49","","","","","","","has coordinates,has Fobs","191415","2020-10-21","18:00:00",""
"2108029","7.9104","0.0009","13.8794","0.0001","7.931","0.0001","90","","114.606","0.006","90","","791.69","0.1","100","2","100.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","metformin hydrochloride","","","- C4 H12 Cl N5 -","- C4 H12 Cl N5 -","- C16 H48 Cl4 N20 -","4","1","PI5029","Niranjana Devi, Rajendran; Jelsch, Christian; Israel, Samuel; Aubert, Emmanuel; Anzline, Chellam; Hosamani, Amar A.","Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent","Acta Crystallographica Section B","2017","73","1","10","22","10.1107/S2052520616017844","","","0.71073","MoKα","","0.0326","0.0226","","","0.0404","0.0422","","","","","","0.91","","","","has coordinates,has Fobs","191416","2020-10-21","18:00:00",""
"2108030","15.7522","0.0005","22.3326","0.0007","15.5213","0.0005","90","","90","","90","","5460.2","0.3","200","2","200","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C22 H24 Br F3 I3 N -","- C22 H24 Br F3 I3 N -","- C176 H192 Br8 F24 I24 N8 -","8","1","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.0986","0.0834","","","0.1767","0.1827","","","","","","1.216","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108031","31.434","0.004","14.8275","0.0019","26.724","0.004","90","","116.034","0.007","90","","11192","3","200","2","200","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H24 Br F3 I3 N -","- C22 H24 Br F3 I3 N -","- C352 H384 Br16 F48 I48 N16 -","16","2","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.122","0.0494","","","0.1105","0.1378","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108032","10.6026","0.0012","16.3599","0.0019","30.679","0.004","90","","97.626","0.005","90","","5274.4","1.1","200","2","200","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C47 H24 Br F6 I6 N2 P -","- C47 H24 Br F6 I6 N2 P -","- C188 H96 Br4 F24 I24 N8 P4 -","4","0.5","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.1636","0.1406","","","0.3706","0.3836","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108033","22.3941","0.0015","22.3941","0.0015","22.3941","0.0015","90","","90","","90","","11230.5","1.3","200","2","200","2","","","","","","","","6","P a -3","-P 2ac 2ab 3","205","","","","- C88 H40 Br2 F12 I12 P2 -","- C87.996 H39.996 Br2 F12 I12 P1.9998 -","- C351.984 H159.984 Br8 F48 I48 P7.9992 -","4","0.166667","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.0816","0.0621","","","0.1741","0.1912","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108034","10.5098","0.0005","16.2789","0.0007","30.9417","0.0015","90","","95.6557","0.0019","90","","5268","0.4","200","2","200","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C49 H26 Br F6 I6 N2 O P -","- C49 H26 Br F6 I6 N2 O P -","- C196 H104 Br4 F24 I24 N8 O4 P4 -","4","0.5","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.07","0.0656","","","0.1523","0.1546","","","","","","1.121","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108035","10.5544","0.0003","16.4031","0.0004","30.8221","0.0008","90","","96.1095","0.0012","90","","5305.8","0.2","200","2","200","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C52 H26 Br F6 I6 N2 P -","- C52 H26 Br F6 I6 N2 P -","- C208 H104 Br4 F24 I24 N8 P4 -","4","0.5","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.0291","0.0252","","","0.0628","0.0646","","","","","","1.006","","","","has coordinates,has Fobs","194251","2020-10-21","18:00:00",""
"2108036","10.7807","0.0005","28.8937","0.0012","14.89","0.0006","90","","93.368","0.002","90","","4630.1","0.3","200","2","200","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C45 H27 Br F5 I3 N P -","- C45 H27 Br F5 I3 N P -","- C180 H108 Br4 F20 I12 N4 P4 -","4","1","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.053","0.0438","","","0.0985","0.1019","","","","","","1.186","","","","has coordinates,has Fobs","194251","2020-10-21","18:00:00",""
"2108037","10.7103","0.0004","18.0967","0.0006","13.6486","0.0005","90","","96.2767","0.0017","90","","2629.53","0.16","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C31 H24 Br F2 P -","- C31 H24 Br F2 P -","- C124 H96 Br4 F8 P4 -","4","1","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.045","0.0318","","","0.085","0.0906","","","","","","1.052","","","","has coordinates,has Fobs","194251","2020-10-21","18:00:00",""
"2108038","8.27","0.01","16.94","0.02","4.89","0.01","90","","90","","90","","685.1","1.8","","","293","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C7 H6 N2 -","- C7 H6 N2 -","- C28 H24 N8 -","4","1","","Merlino, Stefano; Sartori, Franco","The structures of m-cyanoaniline and p-cyanoaniline","Acta Crystallographica Section B","1982","38","","1476","1480","10.1107/S0567740882006177","","x-ray","1.54184","CuKα","","","0.065","","","","","","","","","","","","","","has coordinates","194385","2020-10-21","18:00:00",""
"2108039","7.35","0.01","5.56","0.01","16.1","0.02","90","","102","0.1","90","","643.6","1.7","","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 N2 -","- C7 H6 N2 -","- C28 H24 N8 -","4","1","","Merlino, Stefano; Sartori, Franco","The structures of m-cyanoaniline and p-cyanoaniline","Acta Crystallographica Section B","1982","38","","1476","1480","10.1107/S0567740882006177","","x-ray","1.54184","CuKα","","","0.068","","","","","","","","","","","","","","has coordinates","194386","2020-10-21","18:00:00",""
"2108040","13.57","0.002","4.9","0.001","22.46","0.003","90","","91.67","0.01","90","","1492.8","0.4","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-(Piperazinium silicate)","","- C4 H12 N2 O13 Si6 -","- C4 H12 N2 O13 Si6 -","- C16 H48 N8 O52 Si24 -","4","0.5","","Andrews, S. J.; Papiz, M. Z.; McMeeking, R.; Blake, A. J.; Lowe, B. M.; Franklin, K. R.; Helliwell, J. R.; Harding, M. M.","Piperazine Silicate (EU 19): the Structure of a Very Small Crystal Determined with Synchrotron Radiation","Acta Crystallographica, Section B: Structural Science","1988","44","1","73","77","10.1107/s0108768187009820","","","","","","","","","","","","","","","","","","","","","has coordinates","200777","2020-10-21","18:00:00",""
"2108041","7.896","0.001","7.896","0.001","7.724","0.001","90","","90","","90","","481.57","0.11","","","293","","","","","","","","","2","P 42/m","-P 4c","84","","","","- F4 Zr -","- F4 Zr -","- F32 Zr8 -","8","1","","Papiernik, R.; Mercurio, D.; Frit, B.","Structure du tetrafluorure de zirconium, ZrF4 alpha","Acta Crystallographica, Section B","1982","38","","2347","2353","10.1107/S0567740882008760","","x-ray","0.71069","MoKα","","","0.03","","","0.031","","","","","","","","","","","has coordinates","195804","2020-10-21","18:00:00",""
"2108042","7.5817","0.0006","7.6752","0.0007","2.8843","0.0003","90","","90","","90","","167.84","0.03","293","","293","","","","","","","","Sigma Aldrich","3","P b a m","-P 2 2ab","55","Mullite","","","- Al4.847 O9.577 Si1.153 -","- Al3.76851 O7.5 Si0.731492 -","- Al3.76851 O7.5 Si0.731492 -","1","0.125","","Klar, Paul B.; de la Pinta, Noelia; Lopez, Gabriel A.; Etxebarria, Iñigo; Breczewski, Tomasz; Madariaga, Gotzon","Ordered vacancy distribution in 2/1 mullite: a superspace model","Acta Crystallographica Section B","2017","73","3","","","10.1107/S2052520617001652","","x-ray","0.71069","MoKα","","0.0629","0.0354","","","0.0886","0.1115","","","","1.03","1.03","0.98","","","","has coordinates,has Fobs","196647","2020-10-21","18:00:00",""
"2108043","75.817","0.0006","7.6752","0.0007","5.7686","0.0003","90","","90","","90","","3356.8","0.4","","","","","","","","","","","","3","B b 21 m","B -2 -2b","36","2/1 Mullite","","","- Al4.8 O9.6 Si1.2 -","- Al96 O192 Si24 -","- Al96 O192 Si24 -","1","0.125","","Klar, Paul B.; de la Pinta, Noelia; Lopez, Gabriel A.; Etxebarria, Iñigo; Breczewski, Tomasz; Madariaga, Gotzon","Ordered vacancy distribution in 2/1 mullite: a superspace model","Acta Crystallographica Section B","2017","73","3","","","10.1107/S2052520617001652","","","","","","","","","","","","","","","","","","","","","has coordinates","196647","2020-10-21","18:00:00",""
"2108044","3.954","0.002","25.952","0.008","5.607","0.002","90","","90","","90","","575.4","0.4","","","1173","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- La2 O7 Ti2 -","- La2 O7 Ti2 -","- La8 O28 Ti8 -","4","0.5","","Ishizawa, N.; Marumo, F.; Iwai, S.; Kimura, M.; Kawamura, T.","Compounds with perovskire-type slabs. V. A high-temperature modification of La2Ti2O7","Acta Crystallographica, Section B","1982","38","","368","372","10.1107/S0567740882002994","","x-ray","0.71069","MoKα","","","0.066","","","","","","","","","","","","","","has coordinates","196665","2020-10-21","18:00:00",""
"2108045","3.918","0.003","18.072","0.007","19.057","0.007","90","","90","","90","","1349.4","1.3","","","293","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- F7 K3 O8 Ta4 -","- F7.005 K3 O7.995 Ta4 -","- F28.02 K12 O31.98 Ta16 -","4","1","","Boukhari, A.; Chaminade, J. P.; Pouchard, M.; Vlasse, M.","Structure of the potassium tantalum fluoride oxide K3Ta4F7O8","Acta Crystallographica, Section B","1980","36","","237","240","10.1107/S0567740880003019","","x-ray","0.70929","MoKα","","","0.083","","","","","","","","","","","","","","has coordinates","197027","2020-10-21","18:00:00",""
"2108046","11.1","0.01","17.51","0.02","9.09","0.01","90","","118.62","0.05","90","","1551","3","","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H14 Mn O8 -","- C4 H14 Mn O8 -","- C24 H84 Mn6 O48 -","6","1.5","","Tranqui, D.; Burlet, P.; Filhol, A.; Thomas, M.","Redetermination by neutron diffraction of the structure of manganese acetate tetrahydrate (MAT)","Acta Crystallographica, Section B","1977","33","","1357","1361","10.1107/S0567740877006086","","neutron","1.217","","","","0.05","","","","","","","","","","","","","","has coordinates","197312","2020-10-21","18:00:00",""
"2108047","15.8221","0.0011","10.4814","0.0009","10.5407","0.0008","90","","90","","90","","1748","0.2","","","298","","","","","","","","","3","P b c n","-P 2n 2ab","60","","","","- Er10 O21 W2 -","- Er10 O21 W2 -","- Er40 O84 W8 -","4","0.5","","Bevan, D. J. M.; Drennan, J.; Rossell, H. J.","Structure determination of the fluorite-related superstructure phases Er10W2O21 and Y10W2O21","Acta Crystallographica, Section B","1982","38","","2991","2997","","","x-ray","1.54056","CuKα","","","","","","","","","0.051","","","","","","","","has coordinates","198231","2020-10-21","18:00:00",""
"2108048","15.8761","0.0013","10.5232","0.0008","10.5778","0.001","90","","90","","90","","1767.2","0.3","","","298","","","","","","","","","3","P b c n","-P 2n 2ab","60","","","","- O21 W2 Y10 -","- O21 W2 Y10 -","- O84 W8 Y40 -","4","0.5","","Bevan, D. J. M.; Drennan, J.; Rossell, H. J.","Structure determination of the fluorite-related superstructure phases Er10W2O21 and Y10W2O21","Acta Crystallographica, Section B","1982","38","","2991","2997","","","x-ray","1.54056","CuKα","","","","","","","","","0.037","","","","","","","","has coordinates","198232","2020-10-21","18:00:00",""
"2108049","19.7808","0.0013","8.9659","0.0006","6.0713","0.0004","90","","90","","90","","1076.76","0.12","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- C8 H11 N2 O7.5 -","- C8 H11 N2 O7.5 -","- C32 H44 N8 O30 -","4","1","BP5095","Yadav, Harsh; Sinha, Nidhi; Goel, Sahil; Singh, Budhendra; Bdikin, Igor; Saini, Anupama; Gopalaiah, Kovuru; Kumar, Binay","Crystal structure of bis(L-asparaginium hydrogensquarate) monohydrate","Acta Crystallographica, Section B","2017","73","3","347","359","10.1107/S2052520617002906","","","0.71073","MoKα","","0.0381","0.0347","","","0.0842","0.086","","","","","","1.089","","","","has coordinates,has Fobs","218928","2020-10-21","18:00:00",""
"2108050","5.062","0.0004","8.79","0.0007","12.744","0.0013","90","","90","","90","","567.04","0.09","293","","293","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C2 Ca K0.36 Na1.64 O6 -","- C2 Ca K0.36 Na1.64 O6 -","- C8 Ca4 K1.44 Na6.56 O24 -","4","0.25","","Bolotina, Nadezhda B.; Gavryushkin, Pavel N.; Korsakov, Andrey V.; Rashchenko, Sergey V.; Seryotkin, Yurii V.; Golovin, Alexander V.; Moine, Bertrand N.; Zaitsev, Anatoly N.; Litasov, Konstantin D.","Incommensurately modulated twin structure of nyerereite Na~1.64~K~0.36~Ca(CO~3~)~2~","Acta Crystallographica Section B","2017","73","2","276","284","10.1107/S2052520616020680","","x-ray","0.71073","MoKα","","0.323","0.0699","","","0.0749","0.1521","","","","1.39","1.39","1.02","","","","has coordinates,has Fobs","199044","2020-10-21","18:00:00",""
"2108051","14.563","0.005","6.748","0.002","23.299","0.009","90","","90","","90","","2289.6","1.4","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C20 H23 N3 O10 S2 -","- C20.0004 H23.0012 N3 O10 S2.0002 -","- C80.0016 H92.0048 N12 O40 S8.0008 -","4","0.5","XK5034","Ikemoto, Kazuto; Mori, Shigeki; Mukai, Kazuo","Synthesis and crystal structure of pyrroloquinoline quinol (PQQH~2~) and pyrroloquinoline quinone (PQQ)","Acta Crystallographica Section B","2017","73","3","489","497","10.1107/S2052520617002281","","","0.71075","MoKα","","0.0637","0.0602","","","0.1319","0.1343","","","","","","1.07","","","","has coordinates,has disorder","199045","2020-10-21","18:00:00",""
"2108052","6.901","0.005","12.371","0.008","28.674","0.018","90","","90","","90","","2448","3","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H24 N2 O11 S3 -","- C20 H24 N2 O11 S3 -","- C80 H96 N8 O44 S12 -","4","1","XK5034","Ikemoto, Kazuto; Mori, Shigeki; Mukai, Kazuo","Synthesis and crystal structure of pyrroloquinoline quinol (PQQH~2~) and pyrroloquinoline quinone (PQQ)","Acta Crystallographica Section B","2017","73","3","489","497","10.1107/S2052520617002281","","","0.71075","MoKα","","0.0838","0.0698","","","0.1701","0.1852","","","","","","1.044","","","","has coordinates,has Fobs","199045","2020-10-21","18:00:00",""
"2108053","5.1915","0.0007","11.1729","0.0014","15.037","0.002","105.837","0.006","90.773","0.006","100.81","0.005","822.28","0.19","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C14 H13 F4 I O2 S2 -","- C14 H13 F4 I O2 S2 -","- C28 H26 F8 I2 O4 S4 -","2","1","XM5008","Sanjeeva, Kavitha Buntara; Tirotta, Ilaria; Kumar, Vijith; Bombelli, Francesca Baldelli; Terraneo, Giancarlo; Metrangolo, Pierangelo","Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles","Acta Crystallographica Section B","2017","73","2","240","246","10.1107/S2052520617003092","","","0.71073","MoKα","","0.0454","0.0343","","","0.0731","0.0772","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","199046","2020-10-21","18:00:00",""
"2108054","7.7856","0.001","10.1191","0.0012","14.647","0.002","91.391","0.01","101.045","0.009","110.18","0.008","1057.9","0.2","103","2","103","2","","","","","","","","7","P -1","-P 1","2","","","","- C40 H36 F8 I2 N2 O4 S4 -","- C40 H36 F8 I2 N2 O4 S4 -","- C40 H36 F8 I2 N2 O4 S4 -","1","0.5","","Sanjeeva, Kavitha Buntara; Tirotta, Ilaria; Kumar, Vijith; Bombelli, Francesca Baldelli; Terraneo, Giancarlo; Metrangolo, Pierangelo","Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles","Acta Crystallographica Section B","2017","73","2","240","246","10.1107/S2052520617003092","","","0.71073","MoKα","","0.0569","0.0383","","","0.0733","0.0792","","","","","","1.023","","","","has coordinates,has Fobs","199046","2020-10-21","18:00:00",""
"2108055","20.333","0.002","5.1356","0.0005","24.966","0.002","90","","90.909","0.006","90","","2606.7","0.4","100","0.1","100","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","GW5049","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0504","0.0404","","","0.1087","0.1171","","","","","","1.042","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108056","20.332","0.002","5.1318","0.0005","25.024","0.002","90","","90.917","0.006","90","","2610.7","0.4","140","0.1","140","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0536","0.0422","","","0.1143","0.1248","","","","","","1.073","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108057","20.296","0.007","5.1263","0.0018","25.005","0.009","90","","90.95","0.02","90","","2601.2","1.6","142","0.1","142","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0646","0.0462","","","0.1197","0.1333","","","","","","1.04","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108058","20.088","0.005","5.2242","0.0012","25.033","0.006","90","","92.308","0.016","90","","2624.9","1.1","143","0.1","143","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0676","0.0467","","","0.1195","0.1342","","","","","","1.04","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108059","20.084","0.002","5.2206","0.0006","25.04","0.003","90","","92.375","0.008","90","","2623.2","0.5","150","0.1","150","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0558","0.0429","","","0.1142","0.1245","","","","","","1.053","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108060","20.126","0.005","5.2212","0.0012","25.134","0.006","90","","92.401","0.016","90","","2638.8","1.1","200","0.1","200","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.077","0.0489","","","0.1263","0.1446","","","","","","1.018","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108061","20.161","0.004","5.218","0.0011","25.234","0.005","90","","92.559","0.014","90","","2652","0.9","250","0.1","250","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0794","0.0488","","","0.1275","0.1471","","","","","","1.037","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108062","20.246","0.002","5.2132","0.0006","25.372","0.002","90","","92.557","0.007","90","","2675.3","0.5","300","0.1","300","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.072","0.0515","","","0.1338","0.1504","","","","","","1.064","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108063","8.8638","0.001","11.1097","0.0013","11.5441","0.0013","90","","107.878","0.002","90","","1081.9","0.2","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C8 H40 Cr6 N4 O36 U4 -","- C8 H40 Cr6 N4 O36 U4 -","- C8 H40 Cr6 N4 O36 U4 -","1","0.5","BP5092","Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya","Formation of co-racemic uranyl chromate constructed from chiral layers of different topology","Acta Crystallographica Section B","2017","73","1","101","111","10.1107/S205252061601917X","","","0.71073","MoKα","","0.0257","0.0255","","","0.0698","0.0699","","","","","","1.109","","","","has coordinates,has Fobs","199048","2020-10-21","18:00:00",""
"2108064","11.0898","0.0007","10.5667","0.0007","16.2713","0.001","90","","90.109","0.001","90","","1906.7","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- Cr H2.67 K0.47 O6.67 Rb0.19 U0.67 -","- Cr H2.66667 K0.475667 O6.66667 Rb0.191 U0.666667 -","- Cr12 H32 K5.708 O80 Rb2.292 U8 -","12","3","","Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya","Formation of co-racemic uranyl chromate constructed from chiral layers of different topology","Acta Crystallographica Section B","2017","73","1","101","111","10.1107/S205252061601917X","","","0.71073","MoKα","","0.0549","0.0459","","","0.1108","0.1149","","","","","","0.997","","","","has coordinates,has Fobs","199048","2020-10-21","18:00:00",""
"2108065","11.4334","0.0017","11.525","0.0013","18.79","0.003","90","","92.427","0.005","90","","2473.7","0.6","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2.13 Cr0.8 N0.53 O4.53 U0.53 -","- C2.13333 Cr0.8 N0.533333 O4.53333 U0.533333 -","- C32 Cr12 N8 O68 U8 -","15","3.75","","Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya","Formation of co-racemic uranyl chromate constructed from chiral layers of different topology","Acta Crystallographica Section B","2017","73","1","101","111","10.1107/S205252061601917X","","","0.71073","MoKα","","0.0448","0.0333","","","0.0742","0.0793","","","","","","1.018","","","","has coordinates,has Fobs","199048","2020-10-21","18:00:00",""
"2108066","11.1281","0.001","11.152","0.001","32.85","0.003","90","","90","","90","","4076.7","0.6","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C8 H38 Cr6 N4 O35 U4 -","- C8 H38 Cr6 N4 O35 U4 -","- C32 H152 Cr24 N16 O140 U16 -","4","1","","Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya","Formation of co-racemic uranyl chromate constructed from chiral layers of different topology","Acta Crystallographica Section B","2017","73","1","101","111","10.1107/S205252061601917X","","","0.71073","MoKα","","0.0563","0.049","","","0.1071","0.1108","","","","","","1.065","","","","has coordinates,has Fobs","199048","2020-10-21","18:00:00",""
"2108067","8.9545","0.0006","10.1012","0.0006","11.5659","0.0008","85.879","0.003","89.31","0.004","65.16","0.003","946.72","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","PS5056","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0555","0.0417","","","0.1105","0.1288","","","","","","1.097","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108068","8.9612","0.0007","10.1111","0.0008","11.5984","0.0009","85.951","0.005","89.29","0.003","65.221","0.004","951.59","0.13","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0529","0.0354","","","0.0947","0.1198","","","","","","1.159","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108069","8.9788","0.0011","10.1598","0.0013","11.6606","0.0015","86.014","0.005","89.423","0.005","65.463","0.004","965.1","0.2","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0689","0.0436","","","0.1183","0.1499","","","","","","1.112","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108070","9.0047","0.0011","10.2138","0.0012","11.6756","0.0014","86.394","0.004","89.775","0.005","65.652","0.004","976.1","0.2","235","2","235","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0751","0.0455","","","0.1182","0.1494","","","","","","1.135","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108071","8.9569","0.0009","10.7763","0.001","11.7042","0.0012","85.308","0.004","87.784","0.004","62.483","0.003","998.56","0.17","250","2","250","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0784","0.0448","","","0.1238","0.1616","","","","","","1.111","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108072","9.008","0.0018","10.899","0.002","11.769","0.002","85.328","0.006","87.483","0.006","62.462","0.005","1021.1","0.3","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1138","0.0606","","","0.1463","0.1746","","","","","","0.987","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108073","20.1281","0.0007","20.1281","0.0007","8.9942","0.0003","90","","90","","120","","3155.72","0.19","100","2","100","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1095","0.0572","","","0.1359","0.152","","","","","","0.993","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108074","20.255","0.002","20.255","0.002","9.0132","0.001","90","","90","","120","","3202.4","0.6","150","2","150","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1241","0.0702","","","0.1674","0.1865","","","","","","1.005","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108075","20.3624","0.001","20.3624","0.001","9.0045","0.0005","90","","90","","120","","3233.3","0.3","175","2","175","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1447","0.0726","","","0.1862","0.2044","","","","","","1.049","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108076","20.4697","0.0014","20.4697","0.0014","9.0166","0.0006","90","","90","","120","","3271.9","0.4","200","2","200","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1444","0.0707","","","0.1727","0.1985","","","","","","0.889","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108077","20.688","0.003","20.688","0.003","9.0563","0.0015","90","","90","","120","","3356.7","0.9","296","2","296","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1516","0.0745","","","0.2007","0.2271","","","","","","1","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108078","20.0094","0.0013","20.0094","0.0013","8.8987","0.0007","90","","90","","120","","3085.5","0.4","100","2","100","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1283","0.0951","","","0.24","0.2564","","","","","","1.084","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108079","20.166","0.003","20.166","0.003","8.9271","0.001","90","","90","","120","","3144","0.7","150","2","150","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1778","0.1063","","","0.2802","0.3127","","","","","","1.037","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108080","20.243","0.005","20.243","0.005","8.933","0.005","90","0.005","90","0.005","120","0.005","3170","2","175","2","175","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1692","0.1051","","","0.2779","0.3073","","","","","","1.063","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108081","20.334","0.005","20.334","0.005","8.945","0.005","90","0.005","90","0.005","120","0.005","3203","2","200","2","200","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1447","0.093","","","0.2479","0.273","","","","","","1.033","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108082","20.643","0.018","20.643","0.018","9.015","0.007","90","","90","","120","","3327","5","296","2","296","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.2478","0.1195","","","0.294","0.35","","","","","","0.869","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108083","8.8113","0.0003","10.7232","0.0005","11.522","0.0005","91.925","0.004","93.441","0.003","93.722","0.003","1083.64","0.08","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.71073","MoKα","","0.0737","0.0398","","","0.0718","0.0852","","","","","","1.046","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108084","8.807","0.0006","10.6922","0.0008","11.4658","0.0013","91.692","0.008","93.393","0.007","93.903","0.006","1074.69","0.16","20","2","20","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.4997","Synchrotron,monochromatic","","0.0756","0.06","","","0.1425","0.1517","","","","","","1.118","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108085","8.8725","0.0003","10.798","0.0003","11.6965","0.0004","92.641","0.002","94.358","0.003","93.791","0.002","1113.43","0.06","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.71073","MoKα","","0.0967","0.0445","","","0.0866","0.0976","","","","","","1.012","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108086","8.7762","0.0003","10.5578","0.0004","11.4878","0.0005","91.565","0.003","93.882","0.002","93.95","0.004","1058.92","0.07","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H44 Cl6 Co N2 O4 -","- C38 H44 Cl6 Co N2 O4 -","- C38 H44 Cl6 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.71073","MoKα","","0.0897","0.0511","","","0.1038","0.1252","","","","","","1.035","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108087","11.455","0.004","27.777","0.01","21.823","0.009","90","","95.607","0.009","90","","6911","4","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C66 H36 F16 I8 N6 -","- C66 H36 F16 I8 N6 -","- C264 H144 F64 I32 N24 -","4","0.5","AO5026","Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun","Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor","Acta Crystallographica Section B","2017","73","2","247","254","10.1107/S205252061700292X","","","0.71073","MoKα","","0.2441","0.0663","","","0.098","0.149","","","","","","0.874","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108088","7.367","0.005","11.435","0.008","25.882","0.016","90","","93.609","0.011","90","","2176","3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C54 H32 F4 I2 N4 -","- C54 H32 F4 I2 N4 -","- C108 H64 F8 I4 N8 -","2","0.5","","Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun","Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor","Acta Crystallographica Section B","2017","73","2","247","254","10.1107/S205252061700292X","","","0.71073","MoKα","","0.0713","0.0487","","","0.1177","0.1313","","","","","","0.99","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108089","10.5713","0.001","21.091","0.002","7.1214","0.0007","90","","108.149","0.002","90","","1508.8","0.3","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H12 Cl4 F4 I2 N4 -","- C30 H12 Cl4 F4 I2 N4 -","- C60 H24 Cl8 F8 I4 N8 -","2","0.5","","Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun","Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor","Acta Crystallographica Section B","2017","73","2","247","254","10.1107/S205252061700292X","","","0.71073","MoKα","","0.0391","0.032","","","0.0819","0.0859","","","","","","1.049","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108090","22.4519","0.0012","18.1915","0.0009","8.0879","0.0004","90","","90","","90","","3303.4","0.3","100","","100","","","","","","","","","7","P b c n","-P 2n 2ab","60","","","","- C27 H23 F6 I2 N3 O7 S2 -","- C27 H23 F6 I2 N3 O7 S2 -","- C108 H92 F24 I8 N12 O28 S8 -","4","0.5","XM5006","Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.","Experimental investigation of halogen-bond hard‒soft acid‒base complementarity","Acta Crystallographica Section B","2017","73","2","203","209","10.1107/S2052520617001809","","","0.71073","MoKα","","0.0756","0.0648","","","0.1177","0.1212","","","","","","1.313","","","","has coordinates,has disorder,has Fobs","199051","2020-10-21","18:00:00",""
"2108091","9.1203","0.0011","11.3562","0.0014","13.9355","0.0018","77.294","0.004","71.958","0.004","77.39","0.004","1321.1","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C25 H20 I2 N4 O S2 -","- C25 H20 I2 N4 O S2 -","- C50 H40 I4 N8 O2 S4 -","2","1","","Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.","Experimental investigation of halogen-bond hard‒soft acid‒base complementarity","Acta Crystallographica Section B","2017","73","2","203","209","10.1107/S2052520617001809","","","0.71073","MoKα","","0.0736","0.0583","","","0.1445","0.1566","","","","","","1.07","","","","has coordinates,has Fobs","199051","2020-10-21","18:00:00",""
"2108092","7.727","0.0003","10.9671","0.0004","16.978","0.0007","103.375","0.002","98.725","0.002","94.093","0.002","1375.04","0.09","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C24.97 H17.94 Cl1.94 I2 N4 S2 -","- C24.9689 H17.9378 Cl1.9378 I2 N4 S2 -","- C49.9378 H35.8756 Cl3.8756 I4 N8 S4 -","2","1","","Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.","Experimental investigation of halogen-bond hard‒soft acid‒base complementarity","Acta Crystallographica Section B","2017","73","2","203","209","10.1107/S2052520617001809","","","0.71073","MoKα","","0.0457","0.0314","","","0.0603","0.0641","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","199051","2020-10-21","18:00:00",""
"2108093","7.3983","0.0004","10.437","0.0005","41.8567","0.0018","90","","93.424","0.002","90","","3226.2","0.3","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H16 I8 N2 -","- C22 H16 I8 N2 -","- C88 H64 I32 N8 -","4","1","","Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.","Experimental investigation of halogen-bond hard‒soft acid‒base complementarity","Acta Crystallographica Section B","2017","73","2","203","209","10.1107/S2052520617001809","","","1.54178","CuKα","","0.057","0.0439","","","0.1027","0.1086","","","","","","1.063","","","","has coordinates,has Fobs","199051","2020-10-21","18:00:00",""
"2108094","17.891","0.005","4.586","0.003","10.941","0.004","90","","90","","90","","897.7","0.7","304","0.13","304","0.13","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C5 H7 N3 O6 S -","- C5 H7 N3 O6 S -","- C20 H28 N12 O24 S4 -","4","1","WF5131","Bednarchuk, Tamara J.; Kowalska, Dorota; Kinzhybalo, Vasyl; Wołcyrz, Marek","Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate","Acta Crystallographica Section B","2017","73","3","337","346","10.1107/S2052520617001524","","","0.71073","MoKα","","0.0546","0.0376","","","0.0787","0.0877","","","","","","1.073","","","","has coordinates,has disorder,has Fobs","199052","2020-10-21","18:00:00",""
"2108095","9.051","0.003","10.968","0.004","18.268","0.005","90","","104.35","0.03","90","","1756.9","1","100","0.1","100","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H7 N3 O6 S -","- C5 H7 N3 O6 S -","- C40 H56 N24 O48 S8 -","8","4","WF5131","Bednarchuk, Tamara J.; Kowalska, Dorota; Kinzhybalo, Vasyl; Wołcyrz, Marek","Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate","Acta Crystallographica Section B","2017","73","3","337","346","10.1107/S2052520617001524","","","0.71073","MoKα","","0.0229","0.0217","","","0.0516","0.0521","","","","","","1.077","","","","has coordinates,has Fobs","199052","2020-10-21","18:00:00",""
"2108096","9.589","0.004","17.193","0.008","12.241","0.006","90","","101.085","0.007","90","","1980.4","1.6","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C14 H6 Br2 I2 O6 U -","- C14 H6 Br2 I2 O6 U -","- C56 H24 Br8 I8 O24 U4 -","4","1","AO5022","Kalaj, Mark; Carter, Korey P.; Cahill, Christopher L.","Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO~2~‒3-bromo-5-iodobenzoic acid coordination polymer","Acta Crystallographica Section B","2017","73","2","234","239","10.1107/S2052520617001639","","","0.71073","MoKα","","0.0627","0.0487","","","0.1465","0.1542","","","","","","1.073","","","","has coordinates,has Fobs","199053","2020-10-21","18:00:00",""
"2108097","13.7266","0.0012","16.9157","0.0015","16.908","0.0014","69.7619","0.0011","69.3377","0.0011","69.3655","0.0011","3325.9","0.5","90","2","90","2","","","","","","","","5","P -1","-P 1","2","[Ni(pydcH)(pydc)](H3O)(H2O)2]","","","- C14 H14 N2 Ni2 O11 -","- C14 H14 N2 Ni O11 -","- C112 H112 N16 Ni8 O88 -","8","4","EB5059","Derikvand, Zohreh; Powers, Xian B.; Olmstead, Marilyn M.","An ordering phase transition, short hydrogen bonds and high <i>Z</i>' in the structure of Ni(Hpydc)~2~·3H~2~O","Acta Crystallographica Section B","2017","73","3","413","418","10.1107/S2052520617004334","","","0.71073","MoKα","","0.0203","0.0199","","","0.0549","0.0552","","","","","","1.03","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2108098","27.5303","0.0018","19.6477","0.0013","13.7534","0.0009","90","","115.261","0.002","90","","6727.9","0.8","180","2","180","2","","","","","","","","5","C 1 c 1","C -2yc","9","","[Ni(pydcH)2](H2O)3","","- C56 H44 N8 Ni4 O44 -","- C56 H44 N8 Ni4 O44 -","- C224 H176 N32 Ni16 O176 -","4","1","","Derikvand, Zohreh; Powers, Xian B.; Olmstead, Marilyn M.","An ordering phase transition, short hydrogen bonds and high <i>Z</i>' in the structure of Ni(Hpydc)~2~·3H~2~O","Acta Crystallographica Section B","2017","73","3","413","418","10.1107/S2052520617004334","","","0.71073","MoKα","","0.047","0.0409","","","0.1036","0.1134","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","199054","2020-10-21","18:00:00",""
"2108099","13.6716","0.0008","10.0554","0.0006","13.7813","0.0008","90","","115.185","0.003","90","","1714.46","0.18","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","[Ni(pydcH)(pydc)](H3O)(H2O)2]","","- C14 H12 N2 Ni O11 -","- C14 H12 N2 Ni O11.001 -","- C56 H48 N8 Ni4 O44.004 -","4","1","","Derikvand, Zohreh; Powers, Xian B.; Olmstead, Marilyn M.","An ordering phase transition, short hydrogen bonds and high <i>Z</i>' in the structure of Ni(Hpydc)~2~·3H~2~O","Acta Crystallographica Section B","2017","73","3","413","418","10.1107/S2052520617004334","","","0.71073","MoKα","","0.0461","0.0383","","","0.1034","0.1102","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","199054","2020-10-21","18:00:00",""
"2108100","13.6173","0.0008","14.3205","0.0009","15.4896","0.0009","77.4902","0.001","71.7418","0.001","76.5041","0.0011","2755.4","0.3","100","2","100","","","","","","","","","7","P -1","-P 1","2","","","","- C55 H42.47 Cu2.24 N6 O17.88 P4 V1.94 -","- C55 H42.4709 Cu2.23545 N6 O17.8806 P4 V1.9448 -","- C110 H84.9418 Cu4.4709 N12 O35.7612 P8 V3.8896 -","2","1","RM5002","Bulut, Aysun; Wörle, Michael; Zorlu, Yunus; Kirpi, Erdogan; Kurt, Huseyin; Zubieta, Jon; Grabowsky, Simon; Beckmann, Jens; Yücesan, Gündoğ","A potential Cu/V-organophosphonate platform for tailored void spaces <i>via</i> terpyridine mold casting","Acta Crystallographica Section B","2017","73","2","296","303","10.1107/S2052520617000245","","","0.71073","MoKα","","0.0543","0.0467","","","0.1147","0.1194","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","199055","2020-10-21","18:00:00",""
"2108101","29.093","0.003","7.2893","0.0008","18.672","0.002","90","","127.61","0.005","90","","3136.8","0.6","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C27 H32 O14 P4 -","- C27 H32 O14 P4 -","- C108 H128 O56 P16 -","4","0.5","RM5002","Bulut, Aysun; Wörle, Michael; Zorlu, Yunus; Kirpi, Erdogan; Kurt, Huseyin; Zubieta, Jon; Grabowsky, Simon; Beckmann, Jens; Yücesan, Gündoğ","A potential Cu/V-organophosphonate platform for tailored void spaces <i>via</i> terpyridine mold casting","Acta Crystallographica Section B","2017","73","2","296","303","10.1107/S2052520617000245","","","0.71073","MoKα","","0.0703","0.0535","","","0.1317","0.141","","","","","","1.077","","","","has coordinates,has disorder","199055","2020-10-21","18:00:00",""
"2108102","16.205","0.0005","8.7361","0.0003","16.4295","0.0005","90","","92.216","0.003","90","","2324.16","0.13","295","2","295","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","Tris(piperazine-1,4-diium) bis(hexaiodidoantimonate(III)) pentahydrate","","- C12 H46 I12 N6 O5 Sb2 -","- C12 H46 I12 N6 O5 Sb2 -","- C24 H92 I24 N12 O10 Sb4 -","2","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0555","0.0283","","","0.0527","0.0557","","","","","","0.848","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108103","16.0632","0.0009","8.6414","0.0005","16.3102","0.001","90","","91.994","0.005","90","","2262.6","0.2","85","0.5","85","0.5","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","Tris(piperazine-1,4-diium) bis(hexaiodidoantimonate(III)) pentahydrate","","- C12 H46 I12 N6 O5 Sb2 -","- C12 H46 I12 N6 O5 Sb2 -","- C24 H92 I24 N12 O10 Sb4 -","2","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0952","0.0412","","","0.1045","0.1094","","","","","","1.007","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108104","7.4437","0.0004","13.0949","0.0008","13.7941","0.0008","90","","95.161","0.005","90","","1339.12","0.13","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Piperazine-1,4-diium bis(tetraiodidoantimonate(III)) tetrahydrate","","- C4 H20 I8 N2 O4 Sb2 -","- C4 H20 I8 N2 O4 Sb2 -","- C8 H40 I16 N4 O8 Sb4 -","2","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0379","0.0244","","","0.0385","0.0417","","","","","","1.013","","","","has coordinates,has disorder,has Fobs","199056","2020-10-21","18:00:00",""
"2108105","7.31459","0.00016","12.9482","0.0003","13.8097","0.0003","90","","94.56","0.002","90","","1303.79","0.05","85","0.5","85","0.5","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Piperazine-1,4-diium bis(tetraiodidoantimonate(III)) tetrahydrate","","- C4 H20 I8 N2 O4 Sb2 -","- C4 H20 I8 N2 O4 Sb2 -","- C8 H40 I16 N4 O8 Sb4 -","2","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0304","0.0223","","","0.0363","0.0381","","","","","","1.085","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108106","6.5154","0.0006","7.4946","0.0007","8.1299","0.0006","64.759","0.009","68.019","0.008","69.5","0.009","324.27","0.06","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","Piperazine-1,4-diium diiodide diiodine","","- C4 H12 I4 N2 -","- C4 H12 I4 N2 -","- C4 H12 I4 N2 -","1","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0247","0.0221","","","0.0614","0.0632","","","","","","1.168","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108107","6.4948","0.0005","7.4032","0.0006","8.0819","0.0005","64.087","0.007","67.276","0.007","69.593","0.007","314.73","0.05","85","0.5","85","0.5","","","","","","","","4","P -1","-P 1","2","","Piperazine-1,4-diium diiodide diiodine","","- C4 H12 I4 N2 -","- C4 H12 I4 N2 -","- C4 H12 I4 N2 -","1","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0241","0.0218","","","0.053","0.054","","","","","","1.15","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108108","8.363","0.004","9.394","0.004","21.648","0.01","78.362","0.005","88.664","0.007","83.547","0.005","1655.2","1.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H48 N6 O11 -","- C30 H48 N6 O11 -","- C60 H96 N12 O22 -","2","1","PS5059","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","","","0.2952","Synchrotron","","0.0814","0.0731","","","0.1889","0.1953","","","","","","1.138","","","","has coordinates,has Fobs","199057","2020-10-21","18:00:00",""
"2108109","9.0367","0.0017","10.6221","0.0018","18.022","0.003","90","","102.661","0.004","90","","1687.8","0.5","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H46 N6 O10 -","- C30 H46 N6 O10 -","- C60 H92 N12 O20 -","2","0.5","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","","","0.71073","MoKα","","0.1017","0.0606","","","0.1463","0.1733","","","","","","0.916","","","","has coordinates,has Fobs","199057","2020-10-21","18:00:00",""
"2108110","8.3488","0.0007","9.356","0.001","21.546","0.004","78.286","0.015","88.61","0.017","83.572","0.012","1637.6","0.4","100","2","100","","","","","","","","","4","P -1","-P 1","2","","","","- C30 H48 N6 O11 -","- C30 H48 N6 O11 -","- C60 H96 N12 O22 -","2","1","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","powder diffraction","","0.427488","synchrotron","","","","","","","","","0.02392","2.882","","","","","","","has coordinates","199058","2020-10-21","18:00:00",""
"2108111","9.02833","0.00016","10.6182","0.0002","18.0158","0.0004","90","","102.62","0.0014","90","","1685.35","0.06","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H46 N6 O10 -","- C30 H46 N6 O10 -","- C60 H92 N12 O20 -","2","0.5","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","powder diffraction","","0.427488","synchrotron","","","","","","","","","0.04091","2.882","","","","","","","has coordinates","199058","2020-10-21","18:00:00",""
"2108112","8.3412","0.0003","9.356","0.0003","21.5561","0.0009","78.318","0.004","88.636","0.004","83.546","0.003","1636.96","0.11","100","2","100","","","","","","","","","4","P -1","-P 1","2","","","","- C30 H48 N6 O11 -","- C30 H48 N6 O11 -","- C60 H96 N12 O22 -","2","1","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","powder diffraction","","0.849893","synchrotron","","","","","","","","","0.0272","1.114","","","","","","","has coordinates","199059","2020-10-21","18:00:00",""
"2108113","9.0297","0.0005","10.6234","0.0006","18.0121","0.0012","90","","102.595","0.006","90","","1686.25","0.18","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H46 N6 O10 -","- C30 H46 N6 O10 -","- C60 H92 N12 O20 -","2","0.5","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","powder diffraction","","0.849893","synchrotron","","","","","","","","","0.0371","1.114","","","","","","","has coordinates","199059","2020-10-21","18:00:00",""
"2108114","24.0549","0.0003","4.1291","0.0006","11.3361","0.0016","90","0.005","90","0.006","90","0.005","1126","0.2","297.4","","297.4","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Cu0.966 Pb13.196 S24 Sb6.804 -","- Cu0.956 Pb13.1548 S24 Sb6.8448 -","- Cu0.956 Pb13.1548 S24 Sb6.8448 -","1","0.125","XK5035","Bindi, Luca; Petříček, Václav; Biagioni, Cristian; Plášil, Jakub; Moëlo, Yves","Could incommensurability in sulfosalts be more common than thought? The case of meneghinite, CuPb~13~Sb~7~S~24~","Acta Crystallographica Section B","2017","73","3","369","376","10.1107/S2052520617002657","","x-ray","0.71073","MoKα","","0.0682","0.0479","","","0.1076","0.1145","","","","2.21","2.21","1.97","","","","has coordinates,has Fobs","199060","2020-10-21","18:00:00",""
"2108115","7.4374","0.0009","10.2935","0.0012","16.536","0.002","105.237","0.01","101.641","0.01","95.607","0.012","1181","0.3","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H29 F4 I N2 O -","- C24 H29 F4 I N2 O -","- C48 H58 F8 I2 N4 O2 -","2","1","BM5091","Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo","Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study","Acta Crystallographica Section B","2017","73","2","227","233","10.1107/S2052520617003444","","","0.71073","MoKα","","0.0379","0.0301","","","0.0749","0.0795","","","","","","1.071","","","","has coordinates,has Fobs","199061","2020-10-21","18:00:00",""
"2108116","8.5802","0.0016","33.663","0.005","8.752","0.002","90","","109.255","0.016","90","","2386.5","0.8","103","2","103","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H29 F4 I N2 O -","- C24 H29 F4 I N2 O -","- C96 H116 F16 I4 N8 O4 -","4","1","","Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo","Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study","Acta Crystallographica Section B","2017","73","2","227","233","10.1107/S2052520617003444","","","0.71073","MoKα","","0.0633","0.0367","","","0.0534","0.0587","","","","","","1.047","","","","has coordinates,has Fobs","199061","2020-10-21","18:00:00",""
"2108117","8.4086","0.0005","9.787","0.0005","11.0477","0.0006","90","","90","","90","","909.17","0.09","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H14 N2 O4 S2 -","- C3 H14 N2 O4 S2 -","- C12 H56 N8 O16 S8 -","4","1","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0427","0.0382","","","0.0905","0.093","","","","","","1.061","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108118","8.3714","0.0006","9.7607","0.001","10.9874","0.0012","90","","90","","90","","897.79","0.15","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H14 N2 O4 S2 -","- C3 H14 N2 O4 S2 -","- C12 H56 N8 O16 S8 -","4","1","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0515","0.0443","","","0.1018","0.1078","","","","","","1.044","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108119","15.4097","0.0008","8.0868","0.0004","15.4133","0.0013","90","","108.249","0.006","90","","1824.1","0.2","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C3 H14 N2 O4 S2 -","- C3 H14 N2 O4 S2 -","- C24 H112 N16 O32 S16 -","8","2","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0515","0.0454","","","0.1115","0.1197","","","","","","1.046","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108120","6.0538","0.0005","8.5273","0.0006","9.3869","0.0008","73.623","0.007","82.681","0.007","84.207","0.007","460.05","0.07","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H14 N2 O3 S2 -","- C4 H14 N2 O3 S2 -","- C8 H28 N4 O6 S4 -","2","1","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0725","0.0529","","","0.114","0.1335","","","","","","1.058","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108121","11.7872","0.0009","11.7872","0.0009","16.2851","0.0014","90","","90","","90","","2262.6","0.3","120","2","120","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C5 H16 N2 O3.5 S2 -","- C5 H16 N2 O3.4995 S2 -","- C40 H128 N16 O27.996 S16 -","8","1","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0674","0.0594","","","0.1592","0.1674","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","199062","2020-10-21","18:00:00",""
"2108122","10.4922","0.001","11.1455","0.0011","11.7015","0.0012","62.299","0.007","74.938","0.008","74.082","0.008","1150.9","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H18 N2 O3 S2 -","- C6 H18 N2 O3 S2 -","- C24 H72 N8 O12 S8 -","4","2","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0857","0.0777","","","0.2308","0.2385","","","","","","1.173","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108123","5.9807","0.0005","14.139","0.001","14.2774","0.001","68.516","0.001","81.348","0.003","86.09","0.003","1110.53","0.14","110","2","110","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H18 F12 I6 N2 S2 -","- C42 H18 F12 I6 N2 S2 -","- C42 H18 F12 I6 N2 S2 -","1","0.5","AO5024","Wang, Hui; Jin, Wei Jun","Cocrystal assembled by 1,4-diiodotetrafluorobenzene and phenothiazine based on C—I···π/N/S halogen bond and other assisting interactions","Acta Crystallographica Section B","2017","73","2","210","216","10.1107/S2052520617002918","","","0.71073","MoKα","","0.0362","0.032","","","0.0698","0.0729","","","","","","1.088","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108124","15.3546","0.0007","5.8885","0.0003","11.9905","0.0005","90","","100.762","0.001","90","","1065.06","0.09","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","complex 1","","","- C10 H8 O8 Zn -","- C10 H8 O8 Zn -","- C40 H32 O32 Zn4 -","4","0.5","AO5021","Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin","Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid","Acta Crystallographica Section B","2017","73","4","715","721","10.1107/S2052520617003870","","","0.71073","MoKα","","0.0203","0.0197","","","0.0517","0.052","","","","","","1.101","","","","has coordinates,has Fobs","209316","2020-10-21","18:00:00",""
"2108125","16.1578","0.0011","16.5129","0.0009","21.4877","0.0013","90","","90","","90","","5733.2","0.6","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","complex 2","","","- C26 H22 N2 O14 Zn2 -","- C26 H22 N2 O14 Zn2 -","- C208 H176 N16 O112 Zn16 -","8","1","","Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin","Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid","Acta Crystallographica Section B","2017","73","4","715","721","10.1107/S2052520617003870","","","0.71073","MoKα","","0.0385","0.0276","","","0.0629","0.0682","","","","","","1.044","","","","has coordinates,has Fobs","209315","2020-10-21","18:00:00",""
"2108126","10.9131","0.0005","11.3385","0.0005","17.4385","0.0008","90","","94.215","0.002","90","","2151.97","0.17","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","complex 3","","","- C18 H24 Cd N2 O9 -","- C18 H24 Cd N2 O9 -","- C72 H96 Cd4 N8 O36 -","4","1","","Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin","Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid","Acta Crystallographica Section B","2017","73","4","715","721","10.1107/S2052520617003870","","","0.71073","MoKα","","0.0201","0.0167","","","0.0394","0.0409","","","","","","1.061","","","","has coordinates,has Fobs","281689","2023-03-07","09:04:01",""
"2108127","5.5872","0.0004","6.6969","0.0005","10.5753","0.0008","77.217","0.002","74.884","0.002","70.434","0.002","356.02","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","complex 4","","","- C10 H16 Co N0 O12 -","- C10 H16 Co O12 -","- C10 H16 Co O12 -","1","0.5","","Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin","Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid","Acta Crystallographica Section B","2017","73","4","715","721","10.1107/S2052520617003870","","","0.71073","MoKα","","0.0419","0.0404","","","0.1093","0.1106","","","","","","1.069","","","","has coordinates,has Fobs","209316","2020-10-21","18:00:00",""
"2108128","16.1449","0.0007","7.8881","0.0003","11.4702","0.0005","90","","128.842","0.004","90","","1137.75","0.1","293","2","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C12 H29 Br2 Ca O15 -","- C12 H29 Br2 Ca O15 -","- C24 H58 Br4 Ca2 O30 -","2","0.5","AO5028","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola","Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study","Acta Crystallographica Section B","2017","73","4","737","743","10.1107/S2052520617005285","","","0.71073","MoKα","","0.0406","0.0335","","","0.0716","0.076","","","","","","1.049","","","","has coordinates,has Fobs","199399","2020-10-21","18:00:00",""
"2108129","16.439","0.0012","8.024","0.0005","11.1931","0.0008","90","","128.142","0.007","90","","1161.2","0.18","293","2","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C12 H29 Br2 O15 Sr -","- C12 H29 Br2 O15 Sr -","- C24 H58 Br4 O30 Sr2 -","2","0.5","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola","Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study","Acta Crystallographica Section B","2017","73","4","737","743","10.1107/S2052520617005285","","","0.71073","MoKα","","0.0781","0.0497","","","0.0805","0.0961","","","","","","1.002","","","","has coordinates,has Fobs","199399","2020-10-21","18:00:00",""
"2108130","7.84809","0.00013","5.89857","0.00012","14.6898","0.0003","90","","100.338","0.0018","90","","668.99","0.02","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 O2 S -","- C7 H6 O2 S -","- C28 H24 O8 S4 -","4","1","LC5088","Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru","Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid","Acta Crystallographica Section B","2017","73","4","626","633","10.1107/S2052520617008344","","","0.71073","MoKα","","0.0451","0.0331","","","0.0869","0.0933","","","","","","1.049","","","","has coordinates,has Fobs","199400","2020-10-21","18:00:00",""
"2108131","4.7811","0.001","5.7441","0.0009","25.353","0.005","90","","94.49","0.02","90","","694.1","0.2","100","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H6 O2 S -","- C7 H6 O2 S -","- C28 H24 O8 S4 -","4","1","","Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru","Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid","Acta Crystallographica Section B","2017","73","4","626","633","10.1107/S2052520617008344","","","0.71073","MoKα","","0.1189","0.0715","","","0.1503","0.1781","","","","","","1.033","","","","has coordinates,has Fobs","199400","2020-10-21","18:00:00",""
"2108132","3.863","0.0003","6.0337","0.0006","14.4721","0.001","91.302","0.007","93.062","0.007","92.925","0.008","336.29","0.05","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H6 O2 S -","- C7 H6 O2 S -","- C14 H12 O4 S2 -","2","1","","Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru","Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid","Acta Crystallographica Section B","2017","73","4","626","633","10.1107/S2052520617008344","","","0.71073","MoKα","","0.054","0.0408","","","0.0952","0.1037","","","","","","1.061","","","","has coordinates,has Fobs","199400","2020-10-21","18:00:00",""
"2108133","7.446","0.0003","8.8942","0.0004","9.2799","0.0006","114.992","0.003","94.904","0.004","108.68","0.003","509.94","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H12 N6 Ni S4 -","- C18 H12 N6 Ni S4 -","- C18 H12 N6 Ni S4 -","1","0.5","LC5076","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.71073","MoKα","","0.0217","0.019","","","0.0551","0.0568","","","","","","1.113","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108134","16.1805","0.001","6.3567","0.0005","17.0872","0.0007","90","","116.837","0.005","90","","1568.2","0.18","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H6 N5 Ni S4 -","- C13 H6 N5 Ni S4 -","- C52 H24 N20 Ni4 S16 -","4","1","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.71073","MoKα","","0.0367","0.0287","","","0.0775","0.0807","","","","","","1.283","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108135","7.5458","0.0003","9.0111","0.0007","9.2574","0.0003","115.334","0.004","95.223","0.004","108.563","0.004","520.01","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H12 Cu N6 S4 -","- C18 H12 Cu N6 S4 -","- C18 H12 Cu N6 S4 -","1","0.5","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.71073","MoKα","","0.026","0.0222","","","0.0658","0.0675","","","","","","1.142","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108136","17.418","0.004","6.1838","0.0012","18.165","0.004","90","","126.93","0.03","90","","1564","0.8","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H6 Cu N5 S4 -","- C13 H6 Cu N5 S4 -","- C52 H24 Cu4 N20 S16 -","4","1","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.71073","MoKα","","0.0687","0.0358","","","0.0654","0.0748","","","","","","1.077","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108137","7.4307","0.0002","8.9072","0.0002","9.2445","0.0002","115.167","0.001","94.727","0.001","108.525","0.001","507.94","0.02","15","2","15","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H12 N6 Ni S4 -","- C18 H12 N6 Ni S4 -","- C18 H12 N6 Ni S4 -","1","0.5","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.41328","","","0.0219","0.0192","","","0.0561","0.0577","","","","","","1.047","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108138","16.0654","0.0005","6.3464","0.0002","17.0333","0.0005","90","","116.606","0.001","90","","1552.77","0.08","15","2","15","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H6 N5 Ni S4 -","- C13 H6 N5 Ni S4 -","- C52 H24 N20 Ni4 S16 -","4","1","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.41328","","","0.0286","0.0229","","","0.0599","0.0623","","","","","","1.019","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108139","12.655","0.003","7.6693","0.0019","15.934","0.004","90","","106.636","0.005","90","","1481.7","0.6","296.15","","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H15 Co N2 O7 -","- C13 H15 Co N2 O7 -","- C52 H60 Co4 N8 O28 -","4","1","LC5089","Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.","Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction","Acta Crystallographica Section B","2017","73","4","669","674","10.1107/S2052520617008447","","","0.40651","synchrotron","","0.1163","0.058","","","0.118","0.1419","","","","","","1.013","","","","has coordinates,has Fobs","199402","2020-10-21","18:00:00",""
"2108140","12.899","0.009","7.638","0.007","16.085","0.011","90","","108.337","0.011","90","","1504","2","296.15","","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H17 Co N2 O6 -","- C15 H17 Co N2 O6 -","- C60 H68 Co4 N8 O24 -","4","1","","Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.","Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction","Acta Crystallographica Section B","2017","73","4","669","674","10.1107/S2052520617008447","","","0.40651","synchrotron","","0.1385","0.0859","","","0.174","0.1976","","","","","","1.106","","","","has coordinates,has Fobs","199402","2020-10-21","18:00:00",""
"2108141","12.631","0.002","7.5996","0.0014","16.109","0.003","90","","109.223","0.003","90","","1460.1","0.4","296.15","","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H15 Co N2 O5 -","- C15 H15 Co N2 O5 -","- C60 H60 Co4 N8 O20 -","4","1","","Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.","Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction","Acta Crystallographica Section B","2017","73","4","669","674","10.1107/S2052520617008447","","","0.40651","synchrotron","","0.1074","0.0722","","","0.1623","0.1788","","","","","","1.082","","","","has coordinates,has Fobs","199402","2020-10-21","18:00:00",""
"2108142","11.4405","0.0003","11.4405","0.0003","11.4405","0.0003","90","","90","","90","","1497.39","0.07","30","0.3","30","0.3","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","pyrope","","","- Al2 Mg3 O12 Si3 -","- Al2 Mg3 O12 Si3 -","- Al16 Mg24 O96 Si24 -","8","0.0833333","PI5032","Destro, Riccardo; Ruffo, Riccardo; Roversi, Pietro; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Anharmonic motions <i>versus</i> dynamic disorder at the Mg ion from the charge densities in pyrope (Mg~3~Al~2~Si~3~O~12~) crystals at 30K: six of one, half a dozen of the other","Acta Crystallographica Section B","2017","73","4","722","736","10.1107/S2052520617006102","","","0.71073","MoKα","","0.0084","0.0084","","","0.0081","0.0081","","","","","","0.7596","","","","has coordinates","199403","2020-10-21","18:00:00",""
"2108143","9.34","","19.482","","8.634","","90","","115.13","","90","","1422.35","","","","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C28 H38 N4 O4 S2 -","- C28 H38 N4 O4 S2 -","- C56 H76 N8 O8 S4 -","2","0.5","XF5001","Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean-Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed","When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical","Acta Crystallographica Section B","2017","73","4","544","549","10.1107/S2052520617008241","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates,has Fobs","199404","2020-10-21","18:00:00",""
"2108144","8.8423","0.0005","12.2033","0.0016","9.1817","0.0012","90","","92.78","0.006","90","","989.59","0.19","293","2","293","2","","","1800000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.1033","0.0691","","","0.1865","0.2239","","","","","","1.052","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108145","8.7168","0.0004","11.8642","0.0013","8.8601","0.001","90","","92.569","0.005","90","","915.37","0.15","293","2","293","2","","","4350000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.0943","0.0687","","","0.1754","0.2044","","","","","","1.073","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108146","8.6563","0.0004","11.7038","0.0012","8.714","0.001","90","","92.652","0.006","90","","881.88","0.14","293","2","293","2","","","5800000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.0859","0.0635","","","0.1495","0.1734","","","","","","1.066","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108147","8.5923","0.0005","11.5463","0.0014","8.584","0.001","90","","92.826","0.006","90","","850.58","0.15","293","2","293","2","","","7950000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.086","0.0596","","","0.1321","0.153","","","","","","1.053","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108148","8.5652","0.0005","11.4704","0.0016","8.5109","0.0012","90","","92.95","0.008","90","","835.06","0.17","293","2","293","2","","","9500000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.0883","0.0525","","","0.1262","0.1499","","","","","","1.039","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108149","8.6187","0.0003","11.5861","0.0006","8.6105","0.0003","90","","92.788","0.003","90","","858.8","0.06","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31073","","","0.138","0.068","","","","0.063","","","","","","1.798","","","","has coordinates","199406","2020-10-21","18:00:00",""
"2108150","8.063","0.0003","10.4358","0.0005","16.0092","0.0007","90","","90","","90","","1347.08","0.1","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","LC5080","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","0.71073","MoKα","","0.0124","0.011","","","0.0141","0.0141","","","","","","0.844","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108151","8.0754","0.0016","10.387","0.002","16","0.003","90","","90","","90","","1342.1","0.4","10","","10","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","","neutron","","0.0827","0.0811","","","0.0868","0.0885","","","","","","2.74","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108152","8.0778","0.0002","10.4023","0.0003","16.0137","0.0004","90","","90","","90","","1345.59","0.06","10","","10","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","0.71073","MoKα","","0.0154","0.0148","","","0.018","0.018","","","","","","0.836","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108153","8.067","0.0002","10.4871","0.0003","16.0561","0.0004","90","","90","","90","","1358.34","0.06","200","","200","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","0.71073","MoKα","","0.0232","0.0171","","","0.0185","0.0185","","","","","","0.893","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108154","8.0835","0.0002","10.5221","0.0003","16.0738","0.0004","90","","90","","90","","1367.16","0.06","300","","300","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","0.71073","MoKα","","0.0336","0.0194","","","0.0222","0.0222","","","","","","1.043","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108155","5.6052","0.0003","8.5753","0.0004","22.881","0.001","90","","90","","90","","1099.8","0.09","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H9 N O5 -","- C13 H9 N O5 -","- C52 H36 N4 O20 -","4","1","","Goel, Sahil; Yadav, Harsh; Sinha, Nidhi; Singh, Budhendra; Bdikin, Igor; Kumar, Binay","X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal","Acta Crystallographica Section B","2018","74","1","12","23","10.1107/S2052520617013038","","","0.71073","MoKα","","0.1038","0.0542","","","0.0912","0.1127","","","","","","1.042","","","","has coordinates","206143","2020-10-21","18:00:00",""
"2108156","2.93172","0.00016","11.8414","0.0006","8.6047","0.0004","90","","90","","90","","298.72","0.03","293","1","293","1","","","","","","","","4","C m c m","-C 2c 2","63","cesbronite","","","- Cu3 H4 O8 Te -","- Cu2.982 O8 Te1.018 -","- Cu5.964 O16 Te2.036 -","2","0.125","","Missen, O. P.; Mills, S. J.; Welch, M. D.; Spratt, J.; Rumsey, M. S.; Birch, W. D.; Brugger, J.","The crystal structure of cesbronite, Cu~3~TeO~4~(OH)~4~: a novel sheet tellurate topology","Acta Crystallographica Section B","2018","74","1","24","31","10.1107/S205252061701647X","","","0.71073","MoKα","","0.0436","0.0321","","","0.0663","0.0682","","","","","","1.036","","","","has coordinates,has Fobs","206144","2020-10-21","18:00:00",""
"2108157","6.912","0.005","6.993","0.005","9.656","0.005","101.858","0.005","102.627","0.005","100.669","0.005","432.6","0.5","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Potassium dimanganese trivanadate","Potassium dimanganese trivanadate","","- K Mn2 O10 V3 -","- K Mn2 O10 V3 -","- K2 Mn4 O20 V6 -","2","1","","Yakubovich, Olga; Shvanskaya, Larisa; Pchelkina, Zlata; Dimitrova, Olga; Volkov, Anatoliy; Volkova, Olga; Vasiliev, Alexander","A novel representative in the rare family of trivanadates, KMn~2~V~3~O~10~: synthesis, crystal structure and magnetic properties","Acta Crystallographica Section B","2018","74","1","97","103","10.1107/S205252061701811X","","","0.71073","MoKα","","0.0272","0.024","","","0.0591","0.0612","","","","","","1.113","","","","has coordinates,has Fobs","206145","2020-10-21","18:00:00",""
"2108158","5.707","0.002","4.82","0.002","11.436","0.002","90","","94.75","0.05","90","","313.5","0.18","293","2","293","2","0.5","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- H3 O4 P -","- H3 O4 P -","- H12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","","","0.71073","MoKα","","0.0989","0.072","","","0.186","0.2169","","","","","","0.982","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108159","4.619","0.005","8.479","0.017","14.38","0.03","90","","90","","90","","563.2","1.7","293","2","293","2","1.8","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- H3 O4 P -","- H3 O4 P -","- H24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","","","0.71073","MoKα","","0.169","0.1219","","","0.2702","0.3223","","","","","","1.104","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108160","5.7493","0.0005","4.83921","0.00033","11.617","0.0008","90","","95.15","0.007","90","","321.9","0.04","295","","295","","0.01","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1901","","1.13","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108161","5.6927","0.0004","4.81609","0.00027","11.4468","0.0007","90","","94.704","0.006","90","","312.77","0.03","295","","295","","0.44","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.2216","","1.27","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108162","5.6334","0.0004","4.78996","0.00032","11.3055","0.0008","90","","94.255","0.007","90","","304.22","0.04","295","","295","","0.93","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1966","","1.33","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108163","5.5686","0.0004","4.7647","0.0004","11.1762","0.0009","90","","93.81","0.007","90","","295.88","0.04","295","","295","","1.5","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.159","","1.3","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108164","5.5356","0.0005","4.7522","0.0004","11.1169","0.0009","90","","93.561","0.008","90","","291.88","0.04","295","","295","","1.79","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1683","","1.28","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108165","5.5049","0.0005","4.7401","0.0004","11.0668","0.001","90","","93.355","0.009","90","","288.28","0.04","295","","295","","2.09","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1481","","1.35","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108166","5.4357","0.0006","4.7148","0.0005","10.9698","0.0012","90","","92.874","0.011","90","","280.78","0.05","295","","295","","2.79","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1492","","1.35","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108167","5.403","0.0007","4.7036","0.0006","10.9238","0.0014","90","","92.633","0.013","90","","277.32","0.06","295","","295","","3.17","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1145","","1.36","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108168","5.7466","0.0008","4.8378","0.0007","11.6028","0.0015","90","","95.107","0.013","90","","321.29","0.08","295","","295","","0.04","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.3058","","0.87","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108169","4.6648","0.0004","8.6057","0.0007","14.5932","0.0011","90","","90","","90","","585.83","0.08","295","","295","","0.86","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1366","","1.32","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108170","4.6494","0.0005","8.558","0.0009","14.5078","0.0014","90","","90","","90","","577.26","0.1","295","","295","","1.24","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1263","","1.34","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108171","4.6332","0.0006","8.5169","0.001","14.4323","0.0015","90","","90","","90","","569.51","0.12","295","","295","","1.65","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0979","","1.31","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108172","4.6206","0.0005","8.481","0.0009","14.388","0.0014","90","","90","","90","","563.83","0.1","295","","295","","1.97","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1002","","1.2","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108173","4.6022","0.0005","8.4597","0.0009","14.3291","0.0014","90","","90","","90","","557.88","0.1","295","","295","","2.32","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1086","","1.2","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108174","4.598","0.0006","8.4429","0.001","14.3036","0.0016","90","","90","","90","","555.27","0.12","295","","295","","2.45","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1559","","1.02","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108175","4.5932","0.0005","8.4323","0.0008","14.2795","0.0013","90","","90","","90","","553.06","0.09","295","","295","","2.63","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0949","","1.23","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108176","4.5868","0.0007","8.4232","0.0013","14.2653","0.0019","90","","90","","90","","551.15","0.14","295","","295","","2.78","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1234","","0.96","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108177","4.5831","0.0005","8.411","0.0009","14.2424","0.0014","90","","90","","90","","549.02","0.1","295","","295","","2.91","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0952","","1.2","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108178","4.5791","0.0008","8.4031","0.0014","14.2214","0.0021","90","","90","","90","","547.22","0.15","295","","295","","3.04","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.156","","1","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108179","4.5689","0.0007","8.3733","0.0012","14.1755","0.0018","90","","90","","90","","542.31","0.13","295","","295","","3.42","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1236","","1.07","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108180","4.5639","0.0006","8.3606","0.001","14.1535","0.0015","90","","90","","90","","540.05","0.11","295","","295","","3.6","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1029","","1.2","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108181","4.5599","0.0009","8.3496","0.0015","14.1332","0.0023","90","","90","","90","","538.1","0.17","295","","295","","3.74","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1292","","1.01","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108182","4.5549","0.0007","8.3362","0.0012","14.1067","0.0018","90","","90","","90","","535.64","0.13","295","","295","","3.96","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1104","","1.14","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108183","4.5456","0.0007","8.3104","0.0013","14.0631","0.0019","90","","90","","90","","531.24","0.14","295","","295","","4.36","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.106","","1.17","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108184","4.5338","0.0007","8.2726","0.0012","13.9867","0.0018","90","","90","","90","","524.59","0.13","295","","295","","5.02","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0868","","1.27","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108185","4.5214","0.0006","8.2332","0.0011","13.9189","0.0016","90","","90","","90","","518.14","0.11","295","","295","","5.66","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0562","","1.09","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108186","4.5121","0.0007","8.2009","0.0012","13.8569","0.0017","90","","90","","90","","512.75","0.13","295","","295","","6.26","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0511","","1.06","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108187","11.0366","0.0004","13.2899","0.0005","6.3763","0.0002","90","","99.548","0.002","90","","922.29","0.06","100","1","100","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","compound 1alpha","","","- C10 H11 N O2 -","- C10 H11 N O2 -","- C40 H44 N4 O8 -","4","0.5","","Truong, Khai-Nghi; Merkens, Carina; Meven, Martin; Faßbänder, Björn; Dronskowski, Richard; Englert, Ulli","Phase transition and proton ordering at 50K in 3-(pyridin-4-yl)pentane-2,4-dione","Acta Crystallographica Section B","2017","73","6","1172","1178","10.1107/S2052520617015591","","","0.793","neutrons","","0.126","0.0815","","","0.1867","0.2208","","","","","","1.086","","","","has coordinates,has disorder,has Fobs","205693","2020-10-21","18:00:00",""
"2108188","6.2755","0.0002","8.6368","0.0002","8.657","0.0002","101.482","0.003","96.2307","0.0013","96.0785","0.0013","453.17","0.02","2.5","0.5","2.5","0.5","","","","","","","","4","P -1","-P 1","2","compound 1beta","","","- C10 H11 N O2 -","- C10 H11 N O2 -","- C20 H22 N2 O4 -","2","1","","Truong, Khai-Nghi; Merkens, Carina; Meven, Martin; Faßbänder, Björn; Dronskowski, Richard; Englert, Ulli","Phase transition and proton ordering at 50K in 3-(pyridin-4-yl)pentane-2,4-dione","Acta Crystallographica Section B","2017","73","6","1172","1178","10.1107/S2052520617015591","","","0.793","neutrons","","0.146","0.1069","","","0.2514","0.2844","","","","","","1.084","","","","has coordinates,has Fobs","205693","2020-10-21","18:00:00",""
"2108189","12.1963","0.0002","7.4652","0.0002","16.4793","0.0004","90","","96.055","0.001","90","","1492.03","0.06","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","'Potassium tetrachlorobis(dimethyl sulfoxide)iridate(III) monohydrate'","'Potassium tetrachlorobis(dimethyl sulfoxide)iridate(III) monohydrate'","","- C4 H14 Cl4 Ir K O3 S2 -","- C4 H14 Cl4 Ir K O3 S2 -","- C16 H56 Cl16 Ir4 K4 O12 S8 -","4","1","LO5014","Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia","Conformational and structural diversity of iridium dimethyl sulfoxide complexes","Acta Crystallographica Section B","2017","73","6","1032","1042","10.1107/S2052520617011490","","x-ray","0.71073","MoKα","","0.0302","0.0295","","","0.0613","0.0617","","","","","","1.133","","","","has coordinates,has Fobs","205694","2020-10-21","18:00:00",""
"2108190","12.753","0.0004","7.8356","0.0002","15.3277","0.0005","90","","111.581","0.002","90","","1424.29","0.08","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","'Potassium tetrachlorobis(dimethyl sulfoxide)iridate(III) 0.25-hydrate'","'Potassium tetrachlorobis(dimethyl sulfoxide)iridate(III) 0.25-hydrate'","","- C4 H12.5 Cl4 Ir K O2.25 S2 -","- C4 H12.5 Cl4 Ir K O2.25 S2 -","- C16 H50 Cl16 Ir4 K4 O9 S8 -","4","1","","Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia","Conformational and structural diversity of iridium dimethyl sulfoxide complexes","Acta Crystallographica Section B","2017","73","6","1032","1042","10.1107/S2052520617011490","","x-ray","0.71073","MoKα","","0.0602","0.0458","","","0.1099","0.1185","","","","","","0.953","","","","has coordinates,has disorder,has Fobs","205694","2020-10-21","18:00:00",""
"2108191","19.821","0.0004","10.083","0.0002","19.572","0.0005","90","","108.657","0.002","90","","3706.01","0.15","293","2","293","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","'N-Butylammonium tetrachlorobis(dimethyl sulfoxide)iridate(III) hemihydrate'","'N-Butylammonium tetrachlorobis(dimethyl sulfoxide)iridate(III) hemihydrate'","","- C8 H25 Cl4 Ir N O2.5 S2 -","- C8 H25 Cl4 Ir N O2.5 S2 -","- C64 H200 Cl32 Ir8 N8 O20 S16 -","8","1","","Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia","Conformational and structural diversity of iridium dimethyl sulfoxide complexes","Acta Crystallographica Section B","2017","73","6","1032","1042","10.1107/S2052520617011490","","","0.71073","MoKα","","0.0579","0.0508","","","0.1275","0.1324","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","205694","2020-10-21","18:00:00",""
"2108192","8.9902","0.0007","15.199","0.0014","10.7569","0.0009","90","","91.425","0.007","90","","1469.4","0.2","293","2","293","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","Potassium tetrachlorobis(dimethylsulfoxide)iridate(III)","Potassium tetrachlorobis(dimethylsulfoxide)iridate(III)","","- C4 H12 Cl4 Ir K O2 S2 -","- C4 H12 Cl4 Ir K O2 S2 -","- C16 H48 Cl16 Ir4 K4 O8 S8 -","4","1","","Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia","Conformational and structural diversity of iridium dimethyl sulfoxide complexes","Acta Crystallographica Section B","2017","73","6","1032","1042","10.1107/S2052520617011490","","","0.71073","MoKα","","0.1127","0.072","","","0.1577","0.1829","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","205694","2020-10-21","18:00:00",""
"2108193","31.231","0.0018","4.7296","0.0004","9.8739","0.0005","90","","91.719","0.005","90","","1457.82","0.17","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C6 H13 N O2 -","- C6 H12.35 N O2 -","- C48 H98.8 N8 O16 -","8","1","FX5009","Czech, Christian; Glinnemann, Jürgen; Johansson, Kristoffer E.; Bolte, Michael; Schmidt, Martin U.","On the stacking disorder of <small>DL</small>-norleucine","Acta Crystallographica Section B","2017","73","6","1075","1084","10.1107/S2052520617012057","","","0.71073","MoKα","","0.0421","0.0381","","","0.1142","0.1172","","","","","","0.973","","","","has coordinates,has disorder,has Fobs","205695","2020-10-21","18:00:00",""
"2108194","5.7768","0.0003","5.7768","0.0004","22.0983","0.0012","90","0.005","90","0.004","120","0.006","638.65","0.08","293","","293","","","","","","","","synthesised by authors","5","R -3 :H","-R 3","148","","","","- H7.84 K1.29 N1.71 O8 S2 -","- H7.7999 K1.3 N1.7 O8 S2 -","- H23.3997 K3.9 N5.1 O24 S6 -","3","0.166667","","Selezneva, Elena V.; Makarova, Irina P.; Malyshkina, Inna A.; Gavrilova, Nadezhda D.; Grebenev, Vadim V.; Novik, Vitalii K.; Komornikov, Vladimir A.","New superprotonic crystals with dynamically disordered hydrogen bonds: cation replacements as the alternative to temperature increase","Acta Crystallographica Section B","2017","73","6","1105","1113","10.1107/S2052520617012847","","x-ray","0.71073","MoKα","","0.0272","0.0272","","","0.0382","0.0382","","","","2.46","2.46","2.46","","","","has coordinates,has Fobs","205696","2020-10-21","18:00:00",""
"2108195","8.4102","0.0002","8.4102","0.0002","36.562","0.001","90","","90","","120","","2239.61","0.1","150","2","150","2","","","","","","","synthesized by the authors","5","P 31","P 31","144","","","","- C15 H19 N2 O2.5 S -","- C15 H19 N2 O2.5 S -","- C90 H114 N12 O15 S6 -","6","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0463","0.0454","","","0.1121","0.1129","","","","","","1.073","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2108196","6.2287","0.0001","8.9737","0.0003","25.9694","0.0007","90","","90","","90","","1451.55","0.07","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C60 H72 N8 O8 S4 -","4","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0404","0.0324","","","0.0688","0.0727","","","","","","1.039","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108197","7.3126","0.0001","27.1077","0.0005","7.3745","0.0001","90","","106.064","0.0011","90","","1404.75","0.04","150","2","150","2","","","","","","","synthesized by the authors","5","P 1 21 1","P 2yb","4","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C60 H72 N8 O8 S4 -","4","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0429","0.0343","","","0.0787","0.0827","","","","","","1.053","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108198","9.8928","0.0002","9.0312","0.0002","16.447","0.0005","90","","97.8246","0.0015","90","","1455.76","0.06","150","2","150","2","","","","","","","synthesized by the authors","5","P 1 21 1","P 2yb","4","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C60 H72 N8 O8 S4 -","4","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.051","0.039","","","0.0778","0.0824","","","","","","1.034","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108199","7.4536","0.0001","7.4603","0.0002","13.6011","0.0003","79.6877","0.0012","89.2981","0.0014","69.3688","0.0012","695.31","0.03","150","2","150","2","","","","","","","synthesized by the authors","5","P 1","P 1","1","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C30 H36 N4 O4 S2 -","2","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0309","0.0289","","","0.077","0.0785","","","","","","1.04","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108200","9.8689","0.0002","10.6838","0.0002","13.6421","0.0002","90","","90","","90","","1438.39","0.04","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C60 H72 N8 O8 S4 -","4","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0362","0.0311","","","0.0739","0.077","","","","","","1.057","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108201","7.743","0.0002","7.743","0.0002","43.5343","0.0014","90","","90","","90","","2610.06","0.13","150","2","150","2","","","","","","","synthesized by the authors","5","P 43 21 2","P 4nw 2abw","96","","","","- C14 H16 N2 O2 S -","- C14 H16 N2 O2 S -","- C112 H128 N16 O16 S8 -","8","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.71073","MoKα","","0.0344","0.0304","","","0.0732","0.0754","","","","","","1.106","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108202","10.0987","0.0004","11.0883","0.0004","12.0825","0.0005","90","","90","","90","","1352.97","0.09","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 N2 O2 S -","- C14 H16 N2 O2 S -","- C56 H64 N8 O8 S4 -","4","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.71073","MoKα","","0.0305","0.0277","","","0.0674","0.0689","","","","","","1.068","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108203","7.7112","0.0007","11.6576","0.0012","14.8171","0.0014","90","","90","","90","","1332","0.2","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 N2 O2 S -","- C14 H16 N2 O2 S -","- C56 H64 N8 O8 S4 -","4","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.71073","MoKα","","0.0403","0.0348","","","0.0788","0.082","","","","","","1.042","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108204","13.4996","0.0005","14.5841","0.0005","20.5461","0.0008","90","","90","","90","","4045.1","0.3","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 N2 O2 S -","- C14 H16 N2 O2 S -","- C168 H192 N24 O24 S12 -","12","3","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.71073","MoKα","","0.0502","0.039","","","0.0944","0.1023","","","","","","1.064","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108205","5.1174","0.0004","7.3666","0.0004","11.7174","0.001","90","","90","","90","","441.72","0.06","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.2","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108206","4.9209","0.0004","7.1818","0.0005","11.5243","0.001","90","","90","","90","","407.28","0.06","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.089","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108207","4.8571","0.0004","7.1033","0.0005","11.4462","0.001","90","","90","","90","","394.91","0.05","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.04","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108208","4.7757","0.0004","6.993","0.0005","11.3384","0.001","90","","90","","90","","378.66","0.05","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.009","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108209","4.7321","0.0004","6.9298","0.0005","11.2798","0.0011","90","","90","","90","","369.89","0.05","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.056","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108210","9.507","0.002","7.9958","0.0017","43.262","0.009","90","","90","","90","","3288.6","1.2","130","2","130","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C18 H16 Cl N3 O2 -","- C18 H16 Cl N3 O2 -","- C144 H128 Cl8 N24 O16 -","8","1","","Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.","Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids","Acta Crystallographica Section B","2018","74","1","42","48","10.1107/S2052520617017371","","","0.71073","MoKα","","0.0539","0.0384","","","0.0914","0.106","","","","","","1.123","","","","has coordinates,has Fobs","206006","2020-10-21","18:00:00",""
"2108211","9.304","0.004","15.756","0.008","15.829","0.007","94.54","0.02","93.95","0.02","104.56","0.02","2229.4","1.8","130","2","130","2","","","","","","","","4","P -1","-P 1","2","","","","- C49 H54 N6 O13 -","- C49 H54 N6 O13 -","- C98 H108 N12 O26 -","2","1","","Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.","Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids","Acta Crystallographica Section B","2018","74","1","42","48","10.1107/S2052520617017371","","","0.71073","MoKα","","0.1404","0.0645","","","0.1493","0.1981","","","","","","1.021","","","","has coordinates,has Fobs","206006","2020-10-21","18:00:00",""
"2108212","10.145","0.004","18.472","0.007","9.421","0.003","90","","91.423","0.019","90","","1764.9","1.1","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C40 H36 N6 O8 -","- C40 H36 N6 O8 -","- C80 H72 N12 O16 -","2","0.5","","Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.","Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids","Acta Crystallographica Section B","2018","74","1","42","48","10.1107/S2052520617017371","","","0.71073","MoKα","","0.0882","0.0474","","","0.1088","0.1311","","","","","","1.026","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2108213","7.889","0.004","9.157","0.004","14.832","0.007","86.153","0.019","83.38","0.02","69.517","0.018","996.6","0.8","130","2","130","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H44 N6 O8 -","- C44 H44 N6 O8 -","- C44 H44 N6 O8 -","1","0.5","","Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.","Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids","Acta Crystallographica Section B","2018","74","1","42","48","10.1107/S2052520617017371","","","0.71073","MoKα","","0.0832","0.049","","","0.1235","0.151","","","","","","1.069","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108214","7.5496","0.0016","16.434","0.004","17.094","0.004","90","","93.547","0.012","90","","2116.8","0.8","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C48 H52 N6 O8 -","- C48 H52 N6 O8 -","- C96 H104 N12 O16 -","2","0.5","","Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.","Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids","Acta Crystallographica Section B","2018","74","1","42","48","10.1107/S2052520617017371","","","0.71073","MoKα","","0.0977","0.0571","","","0.1368","0.1577","","","","","","1.034","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108215","11.6446","0.0002","11.6446","0.0002","11.6548","0.0002","90","","90","","90","","1580.35","0.05","293","2","293","2","","","","","","","","5","I 41/a c d :2","-I 4bd 2c","142","","","","- Al16 F4.77 Mn24 O91.23 Si20.61 -","- Al16 F4.8 Mn24 O91.2 Si20.88 -","- Al16 F4.8 Mn24 O91.2 Si20.88 -","1","0.03125","","Antao, Sytle M.; Cruickshank, Laura A.","Crystal structure refinements of tetragonal (OH,F)-rich spessartine and henritermierite garnets","Acta Crystallographica Section B","2018","74","1","104","114","10.1107/S2052520617018248","","x-ray","0.71073","MoKα","","0.0387","0.029","","","0.0743","0.0774","","","","","","1.232","","","","has coordinates,has Fobs","206007","2020-10-21","18:00:00",""
"2108216","12.4908","0.0002","12.4908","0.0002","11.9092","0.0002","90","","90","","90","","1858.07","0.05","293","2","293","2","","","","","","","","6","I 41/a c d :2","-I 4bd 2c","142","","","","- Al0.48 Ca24 H32 Mn15.52 O96 Si16.19 -","- Al0.48 Ca24 H32 Mn15.52 O96 Si16.16 -","- Al0.48 Ca24 H32 Mn15.52 O96 Si16.16 -","1","0.03125","","Antao, Sytle M.; Cruickshank, Laura A.","Crystal structure refinements of tetragonal (OH,F)-rich spessartine and henritermierite garnets","Acta Crystallographica Section B","2018","74","1","104","114","10.1107/S2052520617018248","","x-ray","0.71073","MoKα","","0.0227","0.0204","","","0.0428","0.0432","","","","","","1.209","","","","has coordinates,has Fobs","206007","2020-10-21","18:00:00",""
"2108217","9.5161","0.0001","9.5161","0.0001","7.5441","0.0001","90","","90","","120","","591.638","0.012","90","","90","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.056 Fe3 O12 Y0.944 -","- B4 Bi0.056 Fe3 O12 Y0.944 -","- B12 Bi0.168 Fe9 O36 Y2.832 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0258","0.0181","","","0.0138","0.014","","","","1.14","1.14","0.98","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108218","9.5191","0.0001","9.5191","0.0001","7.5517","0.0001","90","","90","","120","","592.607","0.012","295","","295","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.053 Fe3 O12 Y0.947 -","- B4 Bi0.0535 Fe3 O12 Y0.9465 -","- B12 Bi0.1605 Fe9 O36 Y2.8395 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0505","0.0195","","","0.0125","0.0141","","","","0.85","0.85","0.67","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108219","9.5261","0.0001","9.5261","0.0001","7.5589","0.0001","90","","90","","120","","594.045","0.012","350","","350","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.054 Fe3 O12 Y0.946 -","- B4 Bi0.0539 Fe3 O12 Y0.9461 -","- B12 Bi0.1617 Fe9 O36 Y2.8383 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0652","0.0197","","","0.0137","0.0159","","","","0.96","0.96","0.7","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108220","9.5194","0.0001","9.5194","0.0001","7.5552","0.0001","90","","90","","120","","592.92","0.012","360","","360","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.05 Fe3 O12 Y0.95 -","- B4 Bi0.05 Fe3 O12 Y0.95 -","- B12 Bi0.15 Fe9 O36 Y2.85 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0584","0.0182","","","0.0136","0.0147","","","","1.01","1.01","0.67","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108221","9.5259","0.0001","9.5259","0.0001","7.5624","0.0001","90","","90","","120","","594.295","0.012","365","","365","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.05 Fe3 O12 Y0.95 -","- B4 Bi0.0499 Fe3 O12 Y0.9501 -","- B12 Bi0.1497 Fe9 O36 Y2.8503 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0696","0.0179","","","0.0124","0.0146","","","","0.96","0.96","0.68","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108222","9.5245","0.0001","9.5245","0.0001","7.557","0.0001","90","","90","","120","","593.696","0.012","370","","370","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.053 Fe3 O12 Y0.947 -","- B4 Bi0.0534 Fe3 O12 Y0.9466 -","- B12 Bi0.1602 Fe9 O36 Y2.8398 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.072","0.0174","","","0.0123","0.0136","","","","0.98","0.98","0.61","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108223","9.5272","0.0001","9.5272","0.0001","7.5618","0.0001","90","","90","","120","","594.41","0.012","375","","375","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.05 Fe3 O12 Y0.95 -","- B4 Bi0.0499 Fe3 O12 Y0.9501 -","- B12 Bi0.1497 Fe9 O36 Y2.8503 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0193","0.0166","","","0.0122","0.0124","","","","1.04","1.04","0.99","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108224","9.5265","0.0001","9.5265","0.0001","7.5561","0.0001","90","","90","","120","","593.875","0.012","380","","380","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.051 Fe3 O12 Y0.949 -","- B4 Bi0.0509 Fe3 O12 Y0.9491 -","- B12 Bi0.1527 Fe9 O36 Y2.8473 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0201","0.0173","","","0.0118","0.012","","","","0.95","0.95","0.91","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108225","9.5321","0.0001","9.5321","0.0001","7.5627","0.0001","90","","90","","120","","595.093","0.012","430","","430","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.053 Fe3 O12 Y0.947 -","- B4 Bi0.0488 Fe3 O12 Y0.9512 -","- B12 Bi0.1464 Fe9 O36 Y2.8536 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0202","0.017","","","0.0134","0.0136","","","","1.08","1.08","1.01","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108226","9.5394","0.0001","9.5394","0.0001","7.5765","0.0001","90","","90","","120","","597.092","0.012","500","0.2","500","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.054 Fe3 O12 Y0.946 -","- B4 Bi0.0543 Fe3 O12 Y0.9457 -","- B12 Bi0.1629 Fe9 O36 Y2.8371 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.71073","MoKα","","0.0253","0.0194","","","0.0136","0.014","","","","1.04","1.04","0.97","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108227","9.5131","0.0001","9.5131","0.0001","7.5396","0.0001","90","","90","","120","","590.912","0.012","90","","90","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.05 Fe3 O12 Y0.95 -","- B4 Bi0.05 Fe3 O12 Y0.95 -","- B12 Bi0.15 Fe9 O36 Y2.85 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.6742","Synchrotron","","0.0219","0.0218","","","0.0297","0.0299","","","","1.32","1.32","1.32","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108228","9.5217","0.0001","9.5217","0.0001","7.5547","0.0001","90","","90","","120","","593.167","0.012","295","","295","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.058 Fe3 O12 Y0.942 -","- B4 Bi0.058 Fe3 O12 Y0.942 -","- B12 Bi0.174 Fe9 O36 Y2.826 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.6742","Synchrotron","","0.0131","0.013","","","0.0207","0.0209","","","","1.09","1.09","1.1","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108229","9.5282","0.0001","9.5282","0.0001","7.5609","0.0001","90","","90","","120","","594.464","0.012","380","","380","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.047 Fe3 O12 Y0.953 -","- B4 Bi0.047 Fe3 O12 Y0.953 -","- B12 Bi0.141 Fe9 O36 Y2.859 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.6742","Synchrotron","","0.012","0.012","","","0.0173","0.0173","","","","1.09","1.09","1.09","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108230","9.5254","0.0001","9.5254","0.0001","7.5674","0.0001","90","","90","","120","","594.626","0.012","500","","500","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.042 Fe3 O12 Y0.958 -","- B4 Bi0.042 Fe3 O12 Y0.958 -","- B12 Bi0.126 Fe9 O36 Y2.874 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.","Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618002962","","x-ray","0.6742","Synchrotron","","0.0102","0.0102","","","0.0163","0.0163","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","211196","2020-10-21","18:00:00",""
"2108231","5.2475","0.0001","5.2475","0.0001","23.6795","0.0007","90","","90","","120","","564.69","0.02","296","2","296","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C2 H2 O8 Pb3 -","- C2 O8 Pb3.0002 -","- C6 O24 Pb9.0006 -","3","0.0833333","PS5067","Siidra, Oleg; Nekrasova, Diana; Depmeier, Wulf; Chukanov, Nikita; Zaitsev, Anatoly; Turner, Rick","Hydrocerussite-related minerals and materials: structural principles, chemical variations and infrared spectroscopy","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618000768","","","0.71073","MoKα","","0.0211","0.0208","","","0.0554","0.0557","","","","","","1.178","","","","has coordinates,has Fobs","207152","2020-10-21","18:00:00",""
"2108232","5.257","0.003","5.257","0.003","23.636","0.015","90","","90","","120","","565.7","0.6","296","2","150","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C0.67 H0.67 O2.67 Pb -","- C2 O8 Pb3.0002 -","- C6 O24 Pb9.0006 -","3","0.0833333","","Siidra, Oleg; Nekrasova, Diana; Depmeier, Wulf; Chukanov, Nikita; Zaitsev, Anatoly; Turner, Rick","Hydrocerussite-related minerals and materials: structural principles, chemical variations and infrared spectroscopy","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618000768","","","0.71073","MoKα","","0.0377","0.0296","","","0.0624","0.0651","","","","","","1.171","","","","has coordinates,has Fobs","207152","2020-10-21","18:00:00",""
"2108233","8.1618","0.0001","12.8632","0.0002","14.1898","0.0002","93.5211","0.0015","116.117","0.0011","90.5754","0.0009","1333.97","0.03","100","","100","","","","","","","","Lake Co., Oregon","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.67 Ca0.67 Na0.33 O8 Si2.33 -","- Al1.67 Ca0.67 Na0.33 O8 Si2.32995 -","- Al13.36 Ca5.36 Na2.64 O64 Si18.6396 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0707","0.0633","","","0.2027","0.2123","","","","1.4","1.4","1.4","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108234","8.1618","0.0001","12.8632","0.0002","14.1898","0.0002","93.5211","0.0015","116.117","0.0011","90.5754","0.0009","1333.97","0.03","100","","100","","","","","","","","Lake Co., Oregon","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.67 Ca0.67 Na0.33 O8 Si2.33 -","- Al1.67 Ca0.67 Na0.33 O8.0005 Si2.32995 -","- Al13.36 Ca5.36 Na2.64 O64.004 Si18.6396 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0622","0.0553","","","0.1849","0.194","","","","1.28","1.28","1.28","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108235","8.1635","0.0002","12.8615","0.0002","14.1936","0.0003","93.5104","0.0019","116.124","0.002","90.5297","0.0013","1334.41","0.05","100","","100","","","","","","","","Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al13.28 Ca5.28 Na2.72 O64 Si18.72 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0813","0.0751","","","0.254","0.2596","","","","1.95","1.95","1.92","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108236","8.1635","0.0002","12.8615","0.0002","14.1936","0.0003","93.5104","0.0019","116.124","0.002","90.5297","0.0013","1334.41","0.05","100","","100","","","","","","","","Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al1.66 Ca0.66 Na0.34 O8.0005 Si2.34 -","- Al13.28 Ca5.28 Na2.72 O64.004 Si18.72 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0736","0.0675","","","0.2388","0.2443","","","","1.83","1.83","1.81","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108237","8.1652","0.0001","12.8633","0.0001","14.1832","0.0001","93.4685","0.001","116.073","0.0011","90.73","0.0007","1334.35","0.03","100","","100","","","","","","","","Split Rock, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.75 Ca0.75 Na0.25 O8 Si2.24995 -","- Al14 Ca6 Na2 O64 Si17.9996 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0682","0.0604","","","0.2058","0.2158","","","","1.42","1.42","1.42","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108238","8.1652","0.0001","12.8633","0.0001","14.1832","0.0001","93.4685","0.001","116.073","0.0011","90.73","0.0007","1334.35","0.03","100","","100","","","","","","","","Split Rock, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.75 Ca0.75 Na0.25 O8 Si2.24995 -","- Al14 Ca6 Na2 O64 Si17.9996 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0531","0.046","","","0.1739","0.1836","","","","1.2","1.2","1.21","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108239","8.1618","0.0001","12.8632","0.0002","14.1898","0.0002","93.5211","0.0015","116.117","0.0011","90.5754","0.0009","1333.97","0.03","100","","100","","","","","","","","Lake Co., Oregon","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.67 Ca0.67 Na0.33 O8 Si2.33 -","- Al1.67 Ca0.67 Na0.33 O8 Si2.32995 -","- Al13.36 Ca5.36 Na2.64 O64 Si18.6396 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.041","0.0334","","","0.1105","0.114","","","","1.97","1.97","1.8","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108240","8.1635","0.0002","12.8615","0.0002","14.1936","0.0003","93.5104","0.0019","116.124","0.002","90.5297","0.0013","1334.41","0.05","100","","100","","","","","","","","Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al13.28 Ca5.28 Na2.72 O64 Si18.72 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0473","0.0399","","","0.1239","0.1262","","","","2.26","2.26","2.05","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108241","8.1652","0.0001","12.8633","0.0001","14.1832","0.0001","93.4685","0.001","116.073","0.0011","90.73","0.0007","1334.35","0.03","100","","100","","","","","","","","Split Rock, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.75 Ca0.75 Na0.25 O8 Si2.24995 -","- Al14 Ca6 Na2 O64 Si17.9996 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0361","0.03","","","0.0941","0.0971","","","","1.69","1.69","1.54","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108242","8.1662","0.0001","12.868","0.0001","14.1927","0.0001","93.4772","0.001","116.143","0.001","90.6664","0.0006","1335.14","0.02","100","","100","","","","","","","","Crystal Bay, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.74995 Ca0.75005 Na0.25005 O8 Si2.25005 -","- Al13.9996 Ca6.0004 Na2.0004 O64 Si18.0004 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0295","0.0268","","","0.099","0.1003","","","","2.06","2.06","1.96","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108243","8.172","0.0003","12.8675","0.0002","14.189","0.0001","93.4437","0.0013","116.073","0.002","90.649","0.002","1336.58","0.06","293","","100","","","","","","","","Crystal Bay, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.75 Ca0.75 Na0.24995 O8 Si2.25 -","- Al14 Ca6 Na1.9996 O64 Si18 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0295","0.0257","","","0.0913","0.0927","","","","1.78","1.78","1.65","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108244","8.1602","0.0001","12.8612","0.0001","14.1975","0.0001","93.5348","0.0011","116.118","0.0011","90.4334","0.0008","1334.33","0.03","100","","100","","","","","","","","Mexico","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.6 Ca0.6 Na0.4 O8 Si2.4 -","- Al3.866 Ca0.789 O8 -","- Al30.928 Ca6.312 O64 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0497","0.0273","","","0.0804","0.0883","","","","1.63","1.63","1.27","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108245","8.3553","0.0005","15.4882","0.0009","8.8208","0.0006","90","","91.899","0.004","90","","1140.86","0.12","293.15","","293.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- B4 Er6 O15 -","- B3 Er6 O15 -","- B12 Er24 O60 -","4","1","","Wang, Yan; Zhang, Wei; Li, Ziyi; Li, Jianfu; Zhu, Zhaojie; You, Zhenyu; Tu, Chaoyang","Crystal growth, structure and characterization of Er~6~B~4~O~15~ as self-activated eye-safe laser material within the near-infrared waveband","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618001488","","","0.71073","MoKα","","0.062","0.053","","","0.1288","0.1371","","","","","","1.044","","","","has coordinates,has Fobs","207154","2020-10-21","18:00:00",""
"2108246","13.3772","0.0002","13.3772","0.0002","13.3772","0.0002","90","","90","","90","","2393.84","0.06","293","","293","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","potassium zinc silicon oxide","","","- K2 O12 Si5 Zn -","- K2 O11.9998 Si4.99968 Zn1.0002 -","- K16 O95.9981 Si39.9974 Zn8.0016 -","8","0.0833333","PS5069","Bell, Anthony M. T.; Henderson, C. Michael B.","Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles","Acta Crystallographica Section B","2018","74","3","","","10.1107/S2052520618004092","powder diffraction","","1.5418","CuKα","","","","","","","","","8.3117","1.2673","","","","","","","has coordinates,has Fobs","207633","2020-10-21","18:00:00",""
"2108247","13.5635","0.0003","13.5635","0.0003","13.5635","0.0003","90","","90","","90","","2495.26","0.1","293","","293","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","rubidium manganese silicon oxide","","","- Mn O12 Rb2 Si5 -","- Mn1.0002 O11.9998 Rb2 Si4.99968 -","- Mn8.0016 O95.9981 Rb16 Si39.9974 -","8","0.0833333","PS5069","Bell, Anthony M. T.; Henderson, C. Michael B.","Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles","Acta Crystallographica Section B","2018","74","3","","","10.1107/S2052520618004092","powder diffraction","","1.5418","CuKα","","","","","","","","","8.9738","1.1962","","","","","","","has coordinates,has Fobs","207633","2020-10-21","18:00:00",""
"2108248","13.2574","0.0005","13.6739","0.0006","12.924","0.0005","90","","93.048","0.003","90","","2339.55","0.16","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","potassium iron silicon oxide","","","- Fe K2 O12 Si5 -","- Fe K2 O12 Si5 -","- Fe8 K16 O96 Si40 -","8","2","PS5069","Bell, Anthony M. T.; Henderson, C. Michael B.","Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles","Acta Crystallographica Section B","2018","74","3","","","10.1107/S2052520618004092","powder diffraction","","1.5418","CuKα","","","","","","","","","6.9441","1.3541","","","","","","","has coordinates,has Fobs","207633","2020-10-21","18:00:00",""
"2108249","13.1773","0.0002","13.6106","0.0002","13.02481","0.0002","90","","91.6981","0.0009","90","","2334.99","0.06","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","potassium zinc silicon oxide","","","- K2 O12 Si5 Zn -","- K2 O12 Si5 Zn -","- K16 O96 Si40 Zn8 -","8","2","PS5069","Bell, Anthony M. T.; Henderson, C. Michael B.","Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles","Acta Crystallographica Section B","2018","74","3","","","10.1107/S2052520618004092","powder diffraction","","1.5418","CuKα","","","","","","","","","3.3852","4.1009","","","","","","","has coordinates,has Fobs","207633","2020-10-21","18:00:00",""
"2108250","13.18783","0.00014","13.63495","0.00016","12.98764","0.00014","90","","91.9994","0.0008","90","","2333.96","0.04","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","potassium cobalt silicon oxide","","","- Co K2 O12 Si5 -","- Co K2 O12 Si5 -","- Co8 K16 O96 Si40 -","8","2","PS5069","Bell, Anthony M. T.; Henderson, C. Michael B.","Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles","Acta Crystallographica Section B","2018","74","3","","","10.1107/S2052520618004092","powder diffraction","","1.79026","CoKα","","","","","","","","","6.6909","2.6259","","","","","","","has coordinates,has Fobs","207633","2020-10-21","18:00:00",""
"2108251","13.3767","0.0003","13.3767","0.0003","13.3767","0.0003","90","","90","","90","","2393.57","0.09","293","","293","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","potassium cobalt silicon oxide","","","- Co K2 O12 Si5 -","- Co1.0002 K2 O11.9998 Si4.99968 -","- Co8.0016 K16 O95.9981 Si39.9974 -","8","0.0833333","PS5069","Bell, Anthony M. T.; Henderson, C. Michael B.","Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles","Acta Crystallographica Section B","2018","74","3","","","10.1107/S2052520618004092","powder diffraction","","1.79026","CoKα","","","","","","","","","8.1583","1.1548","","","","","","","has coordinates,has Fobs","207633","2020-10-21","18:00:00",""
"2108252","5.4345","0.0012","16.4324","0.0012","5.4558","0.0012","90","","90","","90","","487.21","0.16","296","","296","","","","","","","","Synthetic","3","P c a 21","P 2c -2ac","29","Bismuth tungstate","","","- Bi2 O6 W -","- Bi2 O6 W -","- Bi8 O24 W4 -","4","1","","Okudera, Hiroki; Sakai, Yuka; Yamagata, Kentaro; Takeda, Hiroaki","Structure of russellite (Bi~2~WO~6~): origin of ferroelectricity and the effect of the stereoactive lone electron pair on the structure","Acta Crystallographica Section B","2018","74","3","295","303","10.1107/S2052520618006133","powder diffraction","","0.71069","Mo-Kα","","","0.0168","","","","0.0204","","","","","","0.5164","","","","has coordinates,has Fobs","208047","2020-10-21","18:00:00",""
"2108253","5.341","0.003","13.536","0.006","21.406","0.008","90","","90","","90","","1547.6","1.2","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-Val-L-Leu","(S)-2-((S)-2-Amino-3-methyl-butyrylamino)-4-methyl-pentanoic acid acetonitrile solvate","","- C13 H25 N3 O3 -","- C13 H25 N3 O3 -","- C52 H100 N12 O12 -","4","1","","Görbitz, Carl Henrik","Hydrophobic dipeptides: the final piece in the puzzle","Acta Crystallographica Section B","2018","74","3","311","318","10.1107/S2052520618007151","","","0.71073","MoKα","","0.1615","0.0816","","","0.1576","0.1837","","","","","","1.014","","","","has coordinates,has Fobs","208048","2020-10-21","18:00:00",""
"2108254","54.631","0.003","8.004","0.0002","6.5754","0.0003","90","","90","","90","","2875.2","0.2","298","","298","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","2,4,6-tris((E)-2-(4-(dimethylamino)phenyl)ethenyl)-1,3,5-triazine","","- C33 H36 N6 -","- C33 H36 N6 -","- C132 H144 N24 -","4","1","","Gorelik, Tatiana E.; van de Streek, Jacco; Meier, Herbert; Andernach, Lars; Opatz, Till","Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction","Acta Crystallographica Section B","2018","74","3","287","294","10.1107/S2052520618006686","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","0.965782","1.2092","","","","","","","has coordinates","208049","2020-10-21","18:00:00",""
"2108255","8.7198","0.0002","20.996","0.008","10.9186","0.0003","90","","94.357","0.002","90","","1993.2","0.8","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Pridinol mesylate","1,1-Di\#173;phenyl-3-piperidino-1-propanol, methanesulfonate.","","- C21 H29 N O4 S -","- C21 H29 N O4 S -","- C84 H116 N4 O16 S4 -","4","1","","Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto","A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate","Acta Crystallographica Section B","2018","74","3","304","310","10.1107/S2052520618007023","","","0.71073","MoKα","","0.0652","0.0453","","","0.106","0.1171","","","","","","1.037","","","","has coordinates,has Fobs","208050","2020-10-21","18:00:00",""
"2108256","8.2086","0.0002","17.9355","0.0006","15.0983","0.0005","90","","94.77","0.002","90","","2215.15","0.12","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Pridinol mesylate hydrate","1,1-Di\#173;phenyl-3-piperidino-1-propanol, methanesulfonate, hydrate.","","- C21 H31 N O5 S -","- C21 H31 N O5 S -","- C84 H124 N4 O20 S4 -","4","1","","Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto","A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate","Acta Crystallographica Section B","2018","74","3","304","310","10.1107/S2052520618007023","","","0.71073","MoKα","","0.0737","0.0511","","","0.1163","0.133","","","","","","1.03","","","","has coordinates,has Fobs","208050","2020-10-21","18:00:00",""
"2108257","8.6448","0.0017","9.026","0.0018","10.773","0.002","93.169","0.005","100.097","0.004","99.996","0.004","811.8","0.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H15 Fe N2 O7 -","- C14 H15 Fe N2 O7 -","- C28 H30 Fe2 N4 O14 -","2","1","","Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A.","Control of crystal structure using temperature and time","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618007795","","","0.71073","MoKα","","0.0358","0.0299","","","0.0718","0.0752","","","","","","1.049","","","","has coordinates,has Fobs","208648","2020-10-21","18:00:00",""
"2108258","13.2415","0.0013","13.2415","0.0013","14.9977","0.0017","90","","90","","90","","2629.7","0.5","173","2","173","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C48 H40 Fe4 N4 O24 -","- C48 H40 Fe4 N4 O24 -","- C96 H80 Fe8 N8 O48 -","2","0.25","","Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A.","Control of crystal structure using temperature and time","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618007795","powder diffraction","","0.71073","MoKα","","0.0369","0.0294","","","0.0637","0.067","","","","","","1.039","","","","has coordinates,has Fobs","288502","2023-12-22","13:28:23",""
"2108259","14.5961","0.0007","14.7434","0.0008","15.214","0.0008","112.713","0.001","106.08","0.001","105.946","0.001","2619.1","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C48 H40 Fe4 N4 O24 -","- C48 H40 Fe4 N4 O24 -","- C96 H80 Fe8 N8 O48 -","2","1","","Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A.","Control of crystal structure using temperature and time","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618007795","powder diffraction","","0.71073","MoKα","","0.103","0.0485","","","0.0998","0.1203","","","","","","1.007","","","","has coordinates,has Fobs","208648","2020-10-21","18:00:00",""
"2108260","7.1015","0.0012","11.7489","0.0017","8.1954","0.0014","90","","98.087","0.014","90","","676.98","0.19","295.9","0.7","295.9","","","","","","","","","6","C 1 m 1","C -2y","8","","","","- Cu0.184 F3 H8 Mg0.816 O12 U3 -","- Cu0.184 F3 Mg0.816 O12 U3 -","- Cu0.368 F6 Mg1.632 O24 U6 -","2","0.5","","Plášil, Jakub; Kampf, Anthony R.; Škoda, Radek; Čejka, Jiří","Nollmotzite, Mg[U^V^(U^VI^O~2~)~2~O~4~F~3~]·4H~2~O, the first natural uranium oxide containing fluorine","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618007321","","x-ray","0.71073","MoKα","","0.0551","0.0369","","","0.0757","0.088","","","","1.09","1.09","1.09","","","","has coordinates,has Fobs","208715","2020-10-21","18:00:00",""
"2108261","6.1147","0.0004","7.9668","0.0005","19.4856","0.0013","90","","90","","90","","949.23","0.11","298","2","298","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C12 H13 N -","- C12 H13 N -","- C48 H52 N4 -","4","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0926","0.0557","","","0.1253","0.1423","","","","","","1.073","","","","has coordinates,has disorder,has Fobs","209231","2020-10-21","18:00:00",""
"2108262","8.7856","0.0008","11.6453","0.001","10.6401","0.0011","90","","90.47","0.004","90","","1088.56","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H14 Br N -","- C13 H14 Br N -","- C52 H56 Br4 N4 -","4","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.045","0.0403","","","0.0975","0.1002","","","","","","1.08","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108263","23.769","0.004","11.2921","0.0019","8.2022","0.0011","90","","90","","90","","2201.5","0.6","100","2","100","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C13 H14 Br N -","- C13 H14 Br N -","- C104 H112 Br8 N8 -","8","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0434","0.0386","","","0.0953","0.0968","","","","","","1.368","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108264","9.54","0.0004","6.2063","0.0002","18.8852","0.0008","90","","98.474","0.001","90","","1105.95","0.07","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H14 Br N -","- C13 H14 Br N -","- C52 H56 Br4 N4 -","4","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0306","0.0244","","","0.0577","0.0602","","","","","","1.11","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108265","8.6883","0.0015","11.7901","0.0019","10.3129","0.0017","90","","90.892","0.005","90","","1056.3","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H14 Cl N -","- C13 H14 Cl N -","- C52 H56 Cl4 N4 -","4","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.1067","0.0586","","","0.1263","0.1447","","","","","","1.055","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108266","12.1278","0.0011","8.1084","0.0007","11.2668","0.001","90","","108.995","0.002","90","","1047.61","0.16","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H14 Cl N -","- C13 H14 Cl N -","- C52 H56 Cl4 N4 -","4","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0484","0.0374","","","0.0925","0.0977","","","","","","1.041","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108267","9.8035","0.0005","22.7092","0.0012","9.9786","0.0006","90","","101.405","0.002","90","","2177.7","0.2","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H14 Cl N -","- C13 H14 Cl N -","- C104 H112 Cl8 N8 -","8","2","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0574","0.0403","","","0.0898","0.0965","","","","","","1.031","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2108268","11.9582","0.0011","9.106","0.0009","18.7079","0.0019","90","","90","","90","","2037.1","0.3","100","2","100","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C13 H14 F N -","- C13 H14 F N -","- C104 H112 F8 N8 -","8","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0493","0.0419","","","0.1074","0.1124","","","","","","1.033","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108269","9.8202","0.0006","22.0098","0.0016","9.8725","0.0007","90","","101.926","0.003","90","","2087.8","0.2","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H14 F N -","- C13 H14 F N -","- C104 H112 F8 N8 -","8","2","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0571","0.0463","","","0.119","0.1265","","","","","","1.042","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108270","10.1791","0.0018","8.7625","0.0015","22.946","0.004","90","","90","","90","","2046.7","0.6","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C12 H12 Br N -","- C12 H12 Br N -","- C96 H96 Br8 N8 -","8","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.1031","0.049","","","0.112","0.1335","","","","","","1.018","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108271","24.4539","0.0018","6.168","0.0004","16.2352","0.0012","90","","124.277","0.002","90","","2023.5","0.3","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H12 Br N -","- C12 H12 Br N -","- C96 H96 Br8 N8 -","8","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0332","0.0266","","","0.068","0.0712","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","209231","2020-10-21","18:00:00",""
"2108272","10.8001","0.0009","8.8083","0.0007","21.0408","0.0017","90","","90","","90","","2001.6","0.3","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C12 H12 Cl N -","- C12 H12 Cl N -","- C96 H96 Cl8 N8 -","8","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0548","0.0399","","","0.1013","0.1089","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","209231","2020-10-21","18:00:00",""
"2108273","5.7132","0.0012","8.1116","0.0018","10.878","0.002","90","","96.698","0.008","90","","500.68","0.18","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C12 H12 Cl N -","- C12 H12 Cl N -","- C24 H24 Cl2 N2 -","2","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0378","0.0327","","","0.0762","0.0779","","","","","","1.086","","","","has coordinates,has disorder,has Fobs","209231","2020-10-21","18:00:00",""
"2108274","24.4577","0.0012","6.0867","0.0003","16.309","0.001","90","","125.8","0.003","90","","1969.2","0.2","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H12 Cl N -","- C12 H12 Cl N -","- C96 H96 Cl8 N8 -","8","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0442","0.0365","","","0.0968","0.1011","","","","","","1.066","","","","has coordinates,has disorder,has Fobs","209231","2020-10-21","18:00:00",""
"2108275","17.4633","0.0007","11.1118","0.0007","9.6718","0.0004","90","","91.282","0.003","90","","1876.33","0.16","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H12 F N -","- C12 H12 F N -","- C96 H96 F8 N8 -","8","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0522","0.0443","","","0.1164","0.1218","","","","","","1.034","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108276","6.1937","0.0006","7.4492","0.0008","19.92","0.002","90","","90","","90","","919.07","0.16","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H12 F N -","- C12 H12 F N -","- C48 H48 F4 N4 -","4","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0548","0.0437","","","0.1035","0.1087","","","","","","1.07","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108277","6.0226","0.0004","7.8459","0.0006","20.1968","0.0014","90","","90","","90","","954.35","0.12","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H12 F N -","- C12 H12 F N -","- C48 H48 F4 N4 -","4","1","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0638","0.0473","","","0.1088","0.1156","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","209231","2020-10-21","18:00:00",""
"2108278","10.5411","0.0011","8.1081","0.0008","21.98","0.002","90","","98.61","0.002","90","","1857.4","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H12 F N -","- C12 H12 F N -","- C96 H96 F8 N8 -","8","2","","Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak","Similarities and differences in the crystal packing of halogen-substituted indole derivatives","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008090","","","0.71073","MoKα","","0.0545","0.0457","","","0.1165","0.1215","","","","","","1.045","","","","has coordinates,has Fobs","209231","2020-10-21","18:00:00",""
"2108279","9.6268","0.0012","19.292","0.002","24.606","0.003","90","","90","","90","","4569.8","0.9","296","2","296","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C13 H11 N15 O18 -","- C13 H11 N15 O18 -","- C104 H88 N120 O144 -","8","1","LO5028","Liu, Yan; An, Chongwei; Luo, Jin; Wang, Jingyu","High-density HNIW/TNT cocrystal synthesized using a green chemical method","Acta Crystallographica Section B","2018","74","4","","","10.1107/S2052520618008442","","","0.71073","MoKα","","0.0429","0.0372","","","0.099","0.1022","","","","","","1.083","","","","has coordinates,has Fobs","209232","2020-10-21","18:00:00",""
"2108280","7.7154","0.0002","5.9019","0.0001","7.6969","0.0002","90","","100.411","0.002","90","","344.712","0.014","100","","100","","","","","","","","Sigma Aldrich","2","P 1 21/a 1","-P 2yab","14","","azulene","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","","Dittrich, B.; Fabbiani, F. P. A.; Henn, J.; Schmidt, M. U.; Macchi, P.; Meindl, K.; Spackman, M. A.","Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618010120","","","0.7107","MoKα","","0.0526","0.0428","","","","0.0275","","","","","","3.0429","","","","has coordinates,has Fobs","287891","2023-11-30","15:38:08",""
"2108281","13.8822","0.0017","11.6188","0.0014","22.115","0.003","90","","90","","90","","3567","0.8","110","0.2","110","0.2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C18 H24 Au Fe P -","- C18 H24 Au Fe P -","- C144 H192 Au8 Fe8 P8 -","8","1","","Makal, Anna","Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I)","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618010399","","","0.71073","MoKα","","0.0308","0.0198","","","0.0402","0.0435","","","","","","1.008","","","","has coordinates,has Fobs","210218","2020-10-21","18:00:00",""
"2108282","13.8732","0.0018","11.6316","0.0015","22.124","0.003","90","","90","","90","","3570.1","0.8","125","0.2","125","0.2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C18 H24 Au Fe P -","- C18 H24 Au Fe P -","- C144 H192 Au8 Fe8 P8 -","8","1","","Makal, Anna","Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I)","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618010399","","x-ray","0.71073","MoKα","","0.0526","0.0419","","","0.0812","0.0837","","","","","","1.263","","","","has coordinates,has Fobs","210218","2020-10-21","18:00:00",""
"2108283","13.872","0.018","11.644","0.016","21.96","0.03","90","","90","","90","","3547","8","140","0.2","140","0.2","","","","","","","","5","P b 21 a","P -2a -2ab","29","","","","- C18 H24 Au Fe P -","- C18 H24 Au Fe P -","- C144 H192 Au8 Fe8 P8 -","8","2","","Makal, Anna","Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I)","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618010399","","x-ray","0.71073","MoKα","","0.0932","0.0863","","","0.2106","0.2137","","","","","","1.132","","","","has coordinates,has Fobs","210218","2020-10-21","18:00:00",""
"2108284","14.0011","0.0019","11.6244","0.0016","21.893","0.003","90","","90","","90","","3563.2","0.8","200","0.2","200","0.2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C18 H24 Au Fe P -","- C18 H24 Au Fe P -","- C144 H192 Au8 Fe8 P8 -","8","1","","Makal, Anna","Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I)","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618010399","","x-ray","0.71073","MoKα","","0.0385","0.0224","","","0.0425","0.0471","","","","","","1.018","","","","has coordinates,has Fobs","210218","2020-10-21","18:00:00",""
"2108285","23.238","0.004","7.5293","0.0011","6.2437","0.0009","90","","92.83","0.006","90","","1091.1","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H8 F3 O -","- C14 H8 F3 O -","- C56 H32 F12 O4 -","4","1","UM5015","Sonina, Alina A.; Koskin, Igor P.; Sherin, Peter S.; Rybalova, Tatyana V.; Shundrina, Inna K.; Mostovich, Evgeny A.; Kazantsev, Maxim S.","Crystal packing control of a trifluoromethyl-substituted furan/phenylene co-oligomer","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618011782","","","0.71073","MoKα","","0.0838","0.0424","","","0.0796","0.0925","","","","","","1.046","","","","has coordinates,has Fobs","211082","2020-10-21","18:00:00",""
"2108286","11.505","0.001","6.235","0.0006","16.0118","0.0016","90","","109.293","0.006","90","","1084.08","0.18","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H8 F3 O -","- C14 H8 F3 O -","- C56 H32 F12 O4 -","4","1","UM5015","Sonina, Alina A.; Koskin, Igor P.; Sherin, Peter S.; Rybalova, Tatyana V.; Shundrina, Inna K.; Mostovich, Evgeny A.; Kazantsev, Maxim S.","Crystal packing control of a trifluoromethyl-substituted furan/phenylene co-oligomer","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618011782","","","0.71073","MoKα","","0.0506","0.032","","","0.0768","0.087","","","","","","1.029","","","","has coordinates,has Fobs","211082","2020-10-21","18:00:00",""
"2108287","20.5435","0.0012","6.2569","0.0003","35.797","0.002","90","","106.649","0.003","90","","4408.4","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H16 F6 O2 -","- C28 H16 F6 O2 -","- C224 H128 F48 O16 -","8","2","UM5015","Sonina, Alina A.; Koskin, Igor P.; Sherin, Peter S.; Rybalova, Tatyana V.; Shundrina, Inna K.; Mostovich, Evgeny A.; Kazantsev, Maxim S.","Crystal packing control of a trifluoromethyl-substituted furan/phenylene co-oligomer","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618011782","","","0.71073","MoKα","","0.157","0.0581","","","0.1158","0.1503","","","","","","1.022","","","","has coordinates,has Fobs","211082","2020-10-21","18:00:00",""
"2108288","3.8682","0.0003","14.9766","0.0009","13.4758","0.0009","90","","90.378","0.006","90","","780.67","0.09","270","0.1","270","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,2,3,4-Tetrachlorobenzene","","- C6 H2 Cl4 -","- C6 H2 Cl4 -","- C24 H8 Cl16 -","4","1","","Bujak, Maciej","Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding","Acta Crystallographica Section B","2018","74","5","458","466","10.1107/S2052520618012295","","","0.71073","MoKα","","0.0761","0.0651","","","0.1556","0.1595","","","","","","1.089","","","","has coordinates,has Fobs","211192","2020-10-21","18:00:00",""
"2108289","3.79937","0.00012","14.8635","0.0004","13.3272","0.0004","90","","89.674","0.003","90","","752.6","0.04","90","0.1","90","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,2,3,4-Tetrachlorobenzene","","- C6 H2 Cl4 -","- C6 H2 Cl4 -","- C24 H8 Cl16 -","4","1","","Bujak, Maciej","Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding","Acta Crystallographica Section B","2018","74","5","458","466","10.1107/S2052520618012295","","","0.71073","MoKα","","0.0562","0.0524","","","0.1302","0.1312","","","","","","1.362","","","","has coordinates,has Fobs","211192","2020-10-21","18:00:00",""
"2108290","3.83433","0.00011","23.9377","0.0006","17.2355","0.0004","90","","94.293","0.003","90","","1577.52","0.07","270","0.1","270","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,2,3,5-Tetrachlorobenzene","","- C6 H2 Cl4 -","- C6 H2 Cl4 -","- C48 H16 Cl32 -","8","2","","Bujak, Maciej","Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding","Acta Crystallographica Section B","2018","74","5","458","466","10.1107/S2052520618012295","","","0.71073","MoKα","","0.0381","0.0246","","","0.0575","0.0599","","","","","","0.978","","","","has coordinates,has Fobs","211192","2020-10-21","18:00:00",""
"2108291","3.76927","0.0001","23.6053","0.0006","17.174","0.0004","90","","94.902","0.002","90","","1522.46","0.07","90","0.1","90","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,2,3,5-Tetrachlorobenzene","","- C6 H2 Cl4 -","- C6 H2 Cl4 -","- C48 H16 Cl32 -","8","2","","Bujak, Maciej","Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding","Acta Crystallographica Section B","2018","74","5","458","466","10.1107/S2052520618012295","","","0.71073","MoKα","","0.0229","0.0184","","","0.0462","0.0472","","","","","","1.06","","","","has coordinates,has Fobs","211192","2020-10-21","18:00:00",""
"2108292","6.71198","0.00009","13.3641","0.00017","19.5439","0.0003","90","","90","","90","","1753.08","0.04","100","1","100","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H24 Ca O15 -","- C12 H24 Ca O15 -","- C48 H96 Ca4 O60 -","4","1","","Bugris, V.; Dudás, Cs.; Kutus, B.; Harmat, V.; Csankó, K.; Brockhauser, S.; Pálinkó, I.; Turner, Peter; Sipos, P.","Crystal and solution structures of calcium complexes relevant to problematic waste disposal: calcium gluconate and calcium isosaccharinate","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013720","","","0.71073","MoKα","","0.0254","0.0233","","","0.0565","0.0572","","","","","","1.191","","","","has coordinates,has Fobs","212029","2020-10-21","18:00:00",""
"2108293","6.7573","0.0004","19.5874","0.001","5.7344","0.001","90","","90","","90","","758.99","0.15","100","1","100","1","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- C12 H22 Ca O12 -","- C12 H22 Ca O12 -","- C24 H44 Ca2 O24 -","2","0.5","","Bugris, V.; Dudás, Cs.; Kutus, B.; Harmat, V.; Csankó, K.; Brockhauser, S.; Pálinkó, I.; Turner, Peter; Sipos, P.","Crystal and solution structures of calcium complexes relevant to problematic waste disposal: calcium gluconate and calcium isosaccharinate","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013720","","","0.7749","Synchrotron","","0.0333","0.0333","","","0.0819","0.0819","","","","","","1.072","","","","has coordinates,has Fobs","212029","2020-10-21","18:00:00",""
"2108294","8.4553","0.0014","10.1812","0.0016","13.408","0.002","90","","98.646","0.002","90","","1141.1","0.3","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N'-(4-Hydroxybenzylidene)isonicotinohydrazide","","- C13 H11 N3 O2 -","- C13 H11 N3 O2 -","- C52 H44 N12 O8 -","4","1","","Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck","Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014221","","","0.71073","MoKα","","0.0677","0.0398","","","0.1017","0.1113","","","","","","1.076","","","","has coordinates","212030","2020-10-21","18:00:00",""
"2108295","7.0488","0.0015","12.15","0.003","28.649","0.006","90","","90","","90","","2453.6","1","294","2","294","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","2'-(4-Hydroxybenzylidene)isonicotinohydrazide monohydrate","2'-(4-Hydroxybenzylidene)isonicotinohydrazide monohydrate","","- C13 H13 N3 O3 -","- C13 H13 N3 O3 -","- C104 H104 N24 O24 -","8","1","","Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck","Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014221","","","0.71073","MoKα","","0.1173","0.0414","","","0.084","0.1083","","","","","","0.96","","","","has coordinates","212030","2020-10-21","18:00:00",""
"2108296","10.0223","0.0009","11.1984","0.0003","12.4505","0.001","109.836","0.006","101.25","0.007","97.494","0.006","1259.58","0.17","297","2","297","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H10 I N3 O -","- C13 H10 I N3 O -","- C52 H40 I4 N12 O4 -","4","2","LO5039","Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck","Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014221","","","0.71073","MoKα","","0.03","0.0285","","","0.0783","0.0795","","","","","","1.046","","","","has coordinates","212031","2020-10-21","18:00:00",""
"2108297","15.0197","0.0004","15.0197","0.0004","12.8791","0.0006","90","","90","","90","","2905.41","0.17","297","2","297","2","","","","","","","","4","I 41","I 4bw","80","","","","- C15 H11 I N4 -","- C15 H11 I N4 -","- C120 H88 I8 N32 -","8","1","","Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck","Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014221","","","0.71073","MoKα","","0.0408","0.0353","","","0.0799","0.083","","","","","","1.058","","","","has coordinates","212031","2020-10-21","18:00:00",""
"2108298","14.8761","0.0007","4.0269","0.0002","23.183","0.0012","90","","105.81","0.005","90","","1336.23","0.12","297","2","297","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H11 Br N4 -","- C15 H11 Br N4 -","- C60 H44 Br4 N16 -","4","1","","Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck","Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014221","","","0.71073","MoKα","","0.0433","0.0384","","","0.1073","0.1112","","","","","","1.079","","","","has coordinates","212031","2020-10-21","18:00:00",""
"2108299","9.51859","0.00016","15.70955","0.00019","21.6869","0.0003","90","","98.0651","0.0015","90","","3210.83","0.08","297","2","297","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 Cl2 N4 O -","- C16 H14 Cl2 N4 O -","- C128 H112 Cl16 N32 O8 -","8","2","","Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck","Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014221","","","0.71073","MoKα","","0.0566","0.0526","","","0.1329","0.1361","","","","","","1.016","","","","has coordinates","212031","2020-10-21","18:00:00",""
"2108300","18.763","0.003","6.5126","0.0007","10.1237","0.0015","90","","95.458","0.015","90","","1231.5","0.3","297","2","297","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H10 Br N3 O -","- C13 H10 Br N3 O -","- C52 H40 Br4 N12 O4 -","4","1","","Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck","Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014221","","","0.71073","MoKα","","0.0613","0.0475","","","0.116","0.125","","","","","","1.043","","","","has coordinates","212031","2020-10-21","18:00:00",""
"2108301","4.7568","0.0002","19.9611","0.0009","13.4063","0.0006","90","","98.457","0.002","90","","1259.1","0.1","104","2","104","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C56 H36 Cl4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0346","0.0295","","","0.0755","0.0789","","","","","","1.06","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108302","4.808","0.0009","9.7371","0.0018","27.708","0.005","90","","91.735","0.002","90","","1296.6","0.4","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C56 H36 Cl4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0337","0.0314","","","0.0765","0.0779","","","","","","1.077","","","","has coordinates,has disorder,has Fobs","212032","2020-10-21","18:00:00",""
"2108303","4.8189","0.0002","9.4501","0.0005","14.0283","0.0007","96.048","0.002","93.4","0.002","93.414","0.002","632.77","0.05","105","2","105","2","","","","","","","","6","P -1","-P 1","2","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C28 H18 Cl2 F6 N2 O2 -","2","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0409","0.0376","","","0.0939","0.0964","","","","","","1.03","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108304","7.7658","0.0006","19.1333","0.0013","8.8369","0.0005","90","","90","","90","","1313.03","0.15","104","2","104","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C56 H36 Cl4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0557","0.042","","","0.091","0.0962","","","","","","1.038","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108305","25.6147","0.0013","5.3354","0.0003","9.3918","0.0004","90","","96.775","0.002","90","","1274.56","0.11","107","2","107","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C56 H36 Cl4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0486","0.0397","","","0.1006","0.1063","","","","","","1.053","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108306","5.1563","0.0005","10.7617","0.0012","11.9075","0.0013","99.948","0.006","91.911","0.007","102.379","0.007","633.98","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C28 H18 Cl2 F6 N2 O2 -","2","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.065","0.0554","","","0.1354","0.1397","","","","","","1.138","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108307","9.445","0.002","15.275","0.004","18.954","0.005","90","","97.374","0.002","90","","2711.9","1.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C112 H72 Cl8 F24 N8 O8 -","8","2","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.058","0.0446","","","0.103","0.111","","","","","","1.024","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108308","12.8325","0.001","10.3856","0.0008","9.7379","0.0008","90","","93.059","0.003","90","","1295.95","0.18","104","2","104","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C56 H36 Cl4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0563","0.0407","","","0.1014","0.1104","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","212032","2020-10-21","18:00:00",""
"2108309","16.952","0.003","5.2521","0.0007","28.76","0.004","90","","94.966","0.004","90","","2551","0.7","105","2","105","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 Cl F3 N O -","- C14 H9 Cl F3 N O -","- C112 H72 Cl8 F24 N8 O8 -","8","2","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0796","0.0457","","","0.1016","0.1165","","","","","","1.051","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108310","4.7992","0.0003","10.0208","0.0007","27.428","0.002","90","","91.755","0.002","90","","1318.44","0.16","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C14 H9 Br F3 N O -","- C14 H9 Br F3 N O -","- C56 H36 Br4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0311","0.0251","","","0.0594","0.0623","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","212032","2020-10-21","18:00:00",""
"2108311","4.8056","0.0002","27.8678","0.001","9.8421","0.0004","90","","94.227","0.003","90","","1314.48","0.09","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C14 H9 Br F3 N O -","- C14 H9 Br F3 N O -","- C56 H36 Br4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0376","0.0327","","","0.0708","0.0727","","","","","","1.121","","","","has coordinates,has disorder,has Fobs","212032","2020-10-21","18:00:00",""
"2108312","7.8062","0.0003","19.3","0.0007","8.8433","0.0003","90","","90","","90","","1332.33","0.08","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C14 H9 Br F3 N O -","- C14 H9 Br F3 N O -","- C56 H36 Br4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0231","0.0221","","","0.056","0.0566","","","","","","1.044","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108313","4.8588","0.0004","4.9939","0.0004","26.0286","0.0019","90","","91.448","0.005","90","","631.37","0.09","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C14 H9 Br F3 N O -","- C14 H9 Br F3 N O -","- C28 H18 Br2 F6 N2 O2 -","2","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0665","0.047","","","0.0712","0.0758","","","","","","0.987","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108314","13.018","0.003","10.488","0.002","9.7309","0.0019","90","","94.432","0.014","90","","1324.6","0.5","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 Br F3 N O -","- C14 H9 Br F3 N O -","- C56 H36 Br4 F12 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0513","0.0383","","","0.0933","0.0981","","","","","","1.089","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108315","16.9434","0.0005","5.2417","0.0001","29.141","0.0008","90","","94.775","0.002","90","","2579.09","0.12","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 Br F3 N O -","- C14 H9 Br F3 N O -","- C112 H72 Br8 F24 N8 O8 -","8","2","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0752","0.0663","","","0.1652","0.1696","","","","","","1.211","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108316","20.7974","0.0015","6.5752","0.0005","9.6889","0.0007","90","","93.899","0.004","90","","1321.86","0.17","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 F3 I N O -","- C14 H9 F3 I N O -","- C56 H36 F12 I4 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0206","0.0187","","","0.0447","0.0455","","","","","","1.088","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108317","11.0022","0.001","4.7359","0.0004","26.562","0.003","90","","97.636","0.003","90","","1371.7","0.2","104","2","104","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 F3 I N O -","- C14 H9 F3 I N O -","- C56 H36 F12 I4 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.051","0.0379","","","0.0885","0.0936","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","212032","2020-10-21","18:00:00",""
"2108318","20.584","0.0016","7.1797","0.0005","9.1451","0.0007","90","","97.122","0.004","90","","1341.1","0.17","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 F3 I N O -","- C14 H9 F3 I N O -","- C56 H36 F12 I4 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0488","0.0394","","","0.0791","0.0825","","","","","","1.053","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108319","7.9499","0.0004","19.6384","0.001","8.8397","0.0004","90","","90","","90","","1380.08","0.12","110","2","110","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C14 H9 F3 I N O -","- C14 H9 F3 I N O -","- C56 H36 F12 I4 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0195","0.0172","","","0.0367","0.0372","","","","","","1.087","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108320","26.9793","0.0016","5.2899","0.0004","9.5068","0.0006","90","","95.747","0.002","90","","1349.97","0.16","107","2","107","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 F3 I N O -","- C14 H9 F3 I N O -","- C56 H36 F12 I4 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0237","0.0208","","","0.0489","0.0504","","","","","","1.071","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108321","4.9085","0.0003","4.9644","0.0003","26.7593","0.0016","90","","92.549","0.002","90","","651.42","0.07","101","2","101","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C14 H9 F3 I N O -","- C14 H9 F3 I N O -","- C28 H18 F6 I2 N2 O2 -","2","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0216","0.0208","","","0.0528","0.0533","","","","","","1.03","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108322","13.292","0.003","10.708","0.002","9.762","0.002","90","","96.305","0.007","90","","1381","0.5","101","2","101","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 F3 I N O -","- C14 H9 F3 I N O -","- C56 H36 F12 I4 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.0356","0.0267","","","0.0614","0.0644","","","","","","1.047","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108323","14.7689","0.0014","5.2518","0.0005","17.2537","0.0017","90","","93.217","0.003","90","","1336.1","0.2","107","2","107","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 F3 I N O -","- C14 H9 F3 I N O -","- C56 H36 F12 I4 N4 O4 -","4","1","AW5013","Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak","Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013422","","","0.71073","MoKα","","0.057","0.0446","","","0.0999","0.1105","","","","","","1.204","","","","has coordinates,has Fobs","212032","2020-10-21","18:00:00",""
"2108324","7.522","0.005","8.11","0.005","20.892","0.014","92.574","0.016","98.836","0.017","103.844","0.016","1218.3","1.4","220","","220","","","","","","","","","6","P -1","-P 1","2","","","","- C24 H22 Cl N9 O5 S -","- C24 H22 Cl N9 O5 S -","- C48 H44 Cl2 N18 O10 S2 -","2","1","","Peng, Bo; Wang, Jian-Rong; Mei, Xuefeng","Triamterene‒furosemide salt: structural aspects and physicochemical evaluation","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013185","","","0.71073","MoKα","","0.1224","0.0594","","","0.1502","0.1926","","","","","","0.948","","","","has coordinates,has Fobs","212104","2020-10-21","18:00:00",""
"2108325","3.9978","0.0002","3.9978","0.0002","3.9978","0.0002","90","","90","","90","","63.894","0.006","300","0.03","300","0.03","","","","","","","synthetic","4","P m -3 m","-P 4 2 3","221","","barium lithium fluoride oxide","","- Ba F2.8 Li O0.1 -","- Ba F2.7999 Li O0.0999 -","- Ba F2.7999 Li O0.0999 -","1","0.0208333","","Wiedemann, Dennis; Meutzner, Falk; Fabelo, Oscar; Ganschow, Steffen","The inverse perovskite BaLiF~3~: single-crystal neutron diffraction and analyses of potential ion pathways","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014579","","neutron","0.8386","neutron","","0.0123","0.0123","","","0.0455","0.0455","","","","1.14","1.14","1.13","","","","has coordinates,has disorder","212105","2020-10-21","18:00:00",""
"2108326","4.0406","0.0002","4.0406","0.0002","4.0406","0.0002","90","","90","","90","","65.969","0.006","685","3","685","3","","","","","","","synthetic","4","P m -3 m","-P 4 2 3","221","","barium lithium fluoride oxide","","- Ba F2.8 Li O0.1 -","- Ba F2.7999 Li O0.0999 -","- Ba F2.7999 Li O0.0999 -","1","0.0208333","","Wiedemann, Dennis; Meutzner, Falk; Fabelo, Oscar; Ganschow, Steffen","The inverse perovskite BaLiF~3~: single-crystal neutron diffraction and analyses of potential ion pathways","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014579","","neutron","0.8386","neutron","","0.0114","0.0114","","","0.0383","0.0383","","","","0.86","0.86","0.85","","","","has coordinates,has disorder","212105","2020-10-21","18:00:00",""
"2108327","4.0581","0.0003","4.0581","0.0003","4.0581","0.0003","90","","90","","90","","66.83","0.009","827","3","827","3","","","","","","","synthetic","4","P m -3 m","-P 4 2 3","221","","barium lithium fluoride oxide","","- Ba F2.8 Li O0.1 -","- Ba F2.7999 Li O0.0999 -","- Ba F2.7999 Li O0.0999 -","1","0.0208333","","Wiedemann, Dennis; Meutzner, Falk; Fabelo, Oscar; Ganschow, Steffen","The inverse perovskite BaLiF~3~: single-crystal neutron diffraction and analyses of potential ion pathways","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014579","","neutron","0.8386","neutron","","0.0189","0.0154","","","0.0513","0.054","","","","1.02","1.02","1.02","","","","has coordinates,has disorder","212105","2020-10-21","18:00:00",""
"2108328","4.0763","0.0004","4.0763","0.0004","4.0763","0.0004","90","","90","","90","","67.733","0.012","909.4","0.9","909.4","0.9","","","","","","","synthetic","4","P m -3 m","-P 4 2 3","221","","barium lithium fluoride oxide","","- Ba F2.8 Li O0.1 -","- Ba F2.7999 Li O0.0999 -","- Ba F2.7999 Li O0.0999 -","1","0.0208333","","Wiedemann, Dennis; Meutzner, Falk; Fabelo, Oscar; Ganschow, Steffen","The inverse perovskite BaLiF~3~: single-crystal neutron diffraction and analyses of potential ion pathways","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014579","","neutron","0.8386","neutron","","0.0148","0.0113","","","0.041","0.045","","","","0.95","0.95","0.98","","","","has coordinates,has disorder","212105","2020-10-21","18:00:00",""
"2108329","3.997","0.0008","3.997","0.0008","3.997","0.0008","90","","90","","90","","63.86","0.02","279","2","279","2","","","","","","","synthetic","4","P m -3 m","-P 4 2 3","221","","barium lithium fluoride oxide","","- Ba F2.8 Li O0.1 -","- Ba F2.7999 Li O0.0999 -","- Ba F2.7999 Li O0.0999 -","1","0.0208333","","Wiedemann, Dennis; Meutzner, Falk; Fabelo, Oscar; Ganschow, Steffen","The inverse perovskite BaLiF~3~: single-crystal neutron diffraction and analyses of potential ion pathways","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618014579","","x-ray","0.71075","MoKα","","0.0097","0.0097","","","0.0225","0.0225","","","","1.09","1.09","1.09","","","","has coordinates,has disorder","212105","2020-10-21","18:00:00",""
"2108330","13.08438","0.0001","8.50319","0.0001","14.05022","0.0001","90","","119.309","0.0006","90","","1363.12","0.02","100","2","100","0.1","","","","","","","from Peter Herich","4","C 1 2/c 1","-C 2yc","15","","tetrakis(mu2-acetato)-diaqua-di-copper(II)","","- C8 H16 Cu2 O10 -","- C8 H16 Cu2 O10 -","- C32 H64 Cu8 O40 -","4","0.5","","Herich, Peter; Bučinský, Lukáš; Breza, Martin; Gall, Marián; Fronc, Marek; Petřiček, Václav; Kožíšek, Jozef","Electronic structure of two isostructural `paddle-wheel' complexes: a comparative study","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013707","","","0.7107","MoKα","","0.025","0.019","","","","0.046","","","","","","1.199","","","","has coordinates","288248","2023-12-12","12:55:27",""
"2108331","13.10149","0.00013","8.56324","0.00011","14.14837","0.00015","90","","119.121","0.0014","90","","1386.68","0.03","100","2","100","0.1","","","","","","","from Peter Herich","4","C 1 2/c 1","-C 2yc","15","","tetrakis(mu2-acetato)-diaqua-di-chromium(II)","","- C8 H16 Cr2 O10 -","- C8 H16 Cr2 O10 -","- C32 H64 Cr8 O40 -","4","0.5","","Herich, Peter; Bučinský, Lukáš; Breza, Martin; Gall, Marián; Fronc, Marek; Petřiček, Václav; Kožíšek, Jozef","Electronic structure of two isostructural `paddle-wheel' complexes: a comparative study","Acta Crystallographica Section B","2018","74","6","","","10.1107/S2052520618013707","","","0.7107","MoKα","","0.024","0.018","","","","0.03","","","","","","1.259","","","","has coordinates","212223","2020-10-21","18:00:00",""
"2108332","14.3328","0.0007","9.1209","0.0004","10.3732","0.0005","90","","90.007","0.002","90","","1356.07","0.11","304","2","304","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- H0 Na2 O14 Si4 V -","- Na2 O14 Si4 V -","- Na8 O56 Si16 V4 -","4","2","","Danisi, Rosa Micaela; Armbruster, Thomas","Dehydration of microporous vanadosilicates: the case of VSH-13Na","Acta Crystallographica Section B","2018","74","6","483","491","10.1107/S2052520618011423","","","0.71073","MoKα","","0.1282","0.1095","","","0.2699","0.2867","","","","","","1.05","","","","has coordinates,has Fobs","212434","2020-10-21","18:00:00",""
"2108333","14.364","0.004","9.134","0.003","10.373","0.003","90","","90.056","0.007","90","","1360.9","0.7","304","2","304","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- H0 Na2 O14 Si4 V -","- Na2 O14 Si4 V -","- Na8 O56 Si16 V4 -","4","2","","Danisi, Rosa Micaela; Armbruster, Thomas","Dehydration of microporous vanadosilicates: the case of VSH-13Na","Acta Crystallographica Section B","2018","74","6","483","491","10.1107/S2052520618011423","","","0.71073","MoKα","","0.1093","0.0935","","","0.2457","0.2629","","","","","","1.046","","","","has coordinates","212434","2020-10-21","18:00:00",""
"2108334","12.584","0.016","9.525","0.013","9.696","0.014","90","","90.1","0.04","90","","1162","3","398","2","398","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- H0 Na2 O11 Si4 V -","- Na2 O11 Si4 V -","- Na8 O44 Si16 V4 -","4","2","","Danisi, Rosa Micaela; Armbruster, Thomas","Dehydration of microporous vanadosilicates: the case of VSH-13Na","Acta Crystallographica Section B","2018","74","6","483","491","10.1107/S2052520618011423","","","0.71073","MoKα","","0.1772","0.1128","","","0.2798","0.3221","","","","","","1.055","","","","has coordinates","212434","2020-10-21","18:00:00",""
"2108335","14.5448","0.0002","6.5214","0.0004","23.8246","0.0006","90","","90","","90","","2259.82","0.15","100","","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C112 H96 N16 O16 -","8","1","","Kutniewska, Sylwia E.; Jarzembska, Katarzyna N.; Kamiński, Radosław; Stasyuk, Anton J.; Gryko, Daniel T.; Cyrański, Michał K.","Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and 1,2-phenylenediboronic acid","Acta Crystallographica Section B","2018","74","6","725","737","10.1107/S2052520618015469","","x-ray","1.54184","Cukα","","0.0479","0.0328","","","0.0707","0.0751","","","","1.83","1.83","1.7","","","","has coordinates,has Fobs","212435","2020-10-21","18:00:00",""
"2108336","12.8423","0.0007","7.0971","0.0004","12.6239","0.0007","90","","107.188","0.0016","90","","1099.19","0.11","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H9 Br N2 O -","- C13 H9 Br N2 O -","- C52 H36 Br4 N8 O4 -","4","1","","Kutniewska, Sylwia E.; Jarzembska, Katarzyna N.; Kamiński, Radosław; Stasyuk, Anton J.; Gryko, Daniel T.; Cyrański, Michał K.","Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and 1,2-phenylenediboronic acid","Acta Crystallographica Section B","2018","74","6","725","737","10.1107/S2052520618015469","","x-ray","0.71073","Mokα","","0.0457","0.0251","","","0.0451","0.05","","","","1.27","1.27","1.21","","","","has coordinates,has Fobs","212435","2020-10-21","18:00:00",""
"2108337","10.7147","0.0011","34.282","0.003","10.9168","0.0011","90","","93.176","0.002","90","","4003.8","0.7","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H20 B2 N2 O4 -","- C22 H20 B2 N2 O4 -","- C176 H160 B16 N16 O32 -","8","4","","Kutniewska, Sylwia E.; Jarzembska, Katarzyna N.; Kamiński, Radosław; Stasyuk, Anton J.; Gryko, Daniel T.; Cyrański, Michał K.","Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and 1,2-phenylenediboronic acid","Acta Crystallographica Section B","2018","74","6","725","737","10.1107/S2052520618015469","","x-ray","0.71073","Mokα","","0.1796","0.0548","","","0.0778","0.1016","","","","1.39","1.39","1.19","","","","has coordinates,has Fobs","212435","2020-10-21","18:00:00",""
"2108338","21.8035","0.0016","10.4647","0.0008","19.3032","0.0014","90","","111.794","0.003","90","","4089.6","0.5","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C43 H38 B4 N4 O9 -","- C43 H38 B4 N4 O9 -","- C172 H152 B16 N16 O36 -","4","0.5","","Kutniewska, Sylwia E.; Jarzembska, Katarzyna N.; Kamiński, Radosław; Stasyuk, Anton J.; Gryko, Daniel T.; Cyrański, Michał K.","Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and 1,2-phenylenediboronic acid","Acta Crystallographica Section B","2018","74","6","725","737","10.1107/S2052520618015469","","","1.54184","Cukα","","0.0732","0.06","","","0.1492","0.1541","","","","2.85","2.85","2.59","","","","has coordinates,has Fobs","212435","2020-10-21","18:00:00",""
"2108339","8.9492","0.0007","14.5926","0.0012","15.0762","0.0012","66.778","0.003","82.477","0.003","86.204","0.003","1793.5","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C19 H13 B2 Br N2 O3 -","- C19 H13 B2 Br N2 O3 -","- C76 H52 B8 Br4 N8 O12 -","4","2","","Kutniewska, Sylwia E.; Jarzembska, Katarzyna N.; Kamiński, Radosław; Stasyuk, Anton J.; Gryko, Daniel T.; Cyrański, Michał K.","Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and 1,2-phenylenediboronic acid","Acta Crystallographica Section B","2018","74","6","725","737","10.1107/S2052520618015469","","x-ray","0.71073","Mokα","","0.1069","0.048","","","0.0958","0.1019","","","","2.43","2.43","1.97","","","","has coordinates,has Fobs","212435","2020-10-21","18:00:00",""
"2108340","6.9097","0.0003","5.5036","0.0002","24.8544","0.0009","90","","93.808","0.001","90","","943.08","0.06","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- Br2 Cu O6 Pb2 Se2 -","- Br2 Cu O6 Pb2 Se2 -","- Br8 Cu4 O24 Pb8 Se8 -","4","1","PS5074","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.1082","0.044","","","0.0565","0.0684","","","","","","0.924","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108341","11.154","0.006","12.95","0.007","19.834","0.009","90","","123.74","0.02","90","","2382","2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- Br6 Cu O12 Pb6 Se4 -","- Br6 Cu O12 Pb6 Se4 -","- Br24 Cu4 O48 Pb24 Se16 -","4","1","","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.0855","0.036","","","0.056","0.0692","","","","","","0.576","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108342","8.275","0.008","9.303","0.009","11.891","0.012","90","","90","","90","","915.4","1.6","296","2","296","2","","","","","","","","5","C m c m","-C 2c 2","63","","","","- Br0.67 Cu0.67 O2 Pb0.33 Se0.67 -","- Br0.666667 Cu0.666667 O2 Pb0.333333 Se0.666667 -","- Br8 Cu8 O24 Pb4 Se8 -","12","0.75","","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.0546","0.0361","","","0.0683","0.0745","","","","","","1.018","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108343","19.434","0.008","8.542","0.003","9.039","0.003","90","","100.684","0.01","90","","1474.5","0.9","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Br Cu2 O6 Pb0.5 Se2 -","- Br Cu2 O6 Pb0.5 Se2 -","- Br8 Cu16 O48 Pb4 Se16 -","8","1","","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.0529","0.0347","","","0.0776","0.0836","","","","","","1.012","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108344","19.502","0.007","5.2408","0.0019","16.469","0.006","90","","102.769","0.009","90","","1641.6","1","296","2","296","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- Br0.4 Cu1.5 O7.5 Pb1.2 Se2.5 -","- Br0.4 Cu1.5 O7.5 Pb1.2 Se2.5 -","- Br3.2 Cu12 O60 Pb9.6 Se20 -","8","1","","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.0502","0.0389","","","0.0915","0.0962","","","","","","1.023","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108345","19.049","0.01","6.226","0.003","12.726","0.007","90","","109.843","0.012","90","","1419.7","1.3","296","2","296","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- Br1.75 Cu2.5 O4 Pb0.5 Se -","- Br1.75 Cu2.5 O4 Pb0.5 Se -","- Br14 Cu20 O32 Pb4 Se8 -","8","1","","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.0804","0.0407","","","0.061","0.0713","","","","","","0.944","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108346","19.146","0.005","6.2686","0.0018","17.296","0.005","90","","99.27","0.007","90","","2048.7","1","296","2","296","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- Br1.17 Cu1.92 O3 Pb0.25 Se0.75 -","- Br1.175 Cu1.925 O3 Pb0.25 Se0.75 -","- Br18.8 Cu30.8 O48 Pb4 Se12 -","16","2","","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.0452","0.0284","","","0.0577","0.0632","","","","","","1.06","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108347","38.0763","0.0016","6.2308","0.0003","11.1897","0.0005","90","","94.955","0.003","90","","2644.8","0.2","296","2","296","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- Br1.83 Cu3.17 O5.33 Pb0.67 Se1.33 -","- Br1.83333 Cu3.16667 O5.33333 Pb0.666667 Se1.33333 -","- Br22 Cu38 O64 Pb8 Se16 -","12","1.5","","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.0742","0.0411","","","0.0816","0.0934","","","","","","0.998","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108348","23.943","0.012","20.268","0.01","6.313","0.004","90","","90","","90","","3064","3","293","2","293","2","","","","","","","","5","C m m m","-C 2 2","65","","","","- Br22.16 Cu28 O64 Pb17.06 Se16 -","- Br22.16 Cu28 O64 Pb17.06 Se16 -","- Br22.16 Cu28 O64 Pb17.06 Se16 -","1","0.0625","","Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.","Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets","Acta Crystallographica Section B","2018","74","6","712","724","10.1107/S2052520618016542","","","0.71073","MoKα","","0.0963","0.0726","","","0.2085","0.2308","","","","","","1.198","","","","has coordinates,has Fobs","212436","2020-10-21","18:00:00",""
"2108349","7.1255","0.00011","7.1255","0.00011","66.2902","0.0013","90","","90","","120","","2914.81","0.09","293","","293","2","","","","","","","in spurrite rocks, Hatrurim Complex, Negev Desert, Israel","8","R -3 m :H","-R 3 2""","166","","","aravaite","- C0.919 Ba2 Ca17.621 F3.462 Na0.379 O39.7 P2.96 Si6 -","- C0.92 Ba2 Ca17.622 F3.456 Na0.378 O39.72 P2.96 Si6 -","- C2.76 Ba6 Ca52.866 F10.368 Na1.134 O119.16 P8.88 Si18 -","3","0.0833333","","Krüger, Biljana; Krüger, Hannes; Galuskin, Evgeny V.; Galuskina, Irina O.; Vapnik, Yevgeny; Olieric, Vincent; Pauluhn, Anuschka","Aravaite, Ba~2~Ca~18~(SiO~4~)~6~(PO~4~)~3~(CO~3~)F~3~O: modular structure and disorder of a new mineral with single and triple antiperovskite layers","Acta Crystallographica Section B","2018","74","6","492","501","10.1107/S2052520618012271","","x-ray","0.70848","","","0.0851","0.082","","","0.1829","0.1842","","","","3.81","3.81","3.6","","","","has coordinates,has Fobs","212437","2020-10-21","18:00:00",""
"2108350","11.78316","0.00015","11.78316","0.00015","11.78316","0.00015","90","","90","","90","","1636.01","0.04","143","","300","","","","","","","","","4","P a -3","-P 2ac 2ab 3","205","","","","- F7 H12 N3 Ti -","- F7 H12 N3 Ti -","- F56 H96 N24 Ti8 -","8","0.333333","BP5070","Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.","Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","6","924","931","10.1107/s2052520614021192","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","1.79","2.191","","","","","","","has coordinates,has Fobs","218953","2020-10-21","18:00:00",""
"2108351","7.40203","0.00019","12.96634","0.00034","7.28776","0.00017","90","","90.6602","0.0024","90","","699.41","0.03","293.2","","293.2","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H12 Al N -","- C4 H12 Al N -","- C16 H48 Al4 N4 -","4","1","RA5011","Bernert, Thomas; Ley, Morten Brix; Ruiz-Fuertes, Javier; Fischer, Michael; Felderhoff, Michael; Weidenthaler, Claudia","Title (type here to add)","Acta Crystallographica, Section B","2016","72","02","232","240","10.1107/S2052520616000093","powder diffraction","x-ray","0.7093","MoKα~1~","","","","","","","","0.28094","","1.17","","","","","","","has coordinates","213158","2020-10-21","18:00:00",""
"2108352","9.502","0","9.502","0","6.8356","0.0048","90","","90","","120","","534.5","0.4","","","295","","","","","","","","","5","P 63/m","-P 6c","176","","Chlorapatite","","- Ca5 Cl0.9 F0.1 O12 P3 -","- Ca5 Cl0.88 F0.12 O12 P3 -","- Ca10 Cl1.76 F0.24 O24 P6 -","2","0.166667","BM5088","Christoph, Staehli; Thuering, Juerg; Galea, Laetitia; Tadier, Solene; Bohner, Marc; Doebelin, Nicola","Hydrogen-substituted beta-tricalcium phosphate synthesized in organic media","Acta Crystallographica, Section B","2016","72","06","875","884","10.1107/S2052520616015675","powder diffraction","x-ray","1.5406","","","","","","","","","","","1.0638","","","","","","","has coordinates,has Fobs","213161","2020-10-21","18:00:00",""
"2108353","9.797","0.003","10.56","0.003","10.656","0.003","87.528","0.01","69.844","0.008","87.528","0.009","1033.5","0.5","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C38 H42 N8 Se6 -","- C38 H42 N8 Se6 -","- C38 H42 N8 Se6 -","1","0.5","","Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc","Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs","Acta Crystallographica Section B","2019","75","1","34","38","10.1107/S2052520618017778","","x-ray","0.71073","MoKα","","0.087","0.0407","","","0.0787","0.0923","","","","","","1.002","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2108354","10.008","0.002","10.4345","0.0019","10.76","0.002","93.538","0.005","117.528","0.005","95.282","0.005","985.3","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H34 N6 O2 Se6 -","- C36 H34 N6 O2 Se6 -","- C36 H34 N6 O2 Se6 -","1","0.5","","Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc","Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs","Acta Crystallographica Section B","2019","75","1","34","38","10.1107/S2052520618017778","","x-ray","0.71073","MoKα","","0.1368","0.0538","","","0.114","0.1404","","","","","","1.003","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2108355","10.187","0.003","10.415","0.002","11.232","0.003","75.891","0.008","82.213","0.009","61.753","0.008","1017.8","0.5","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H34 N8 O4 Se6 -","- C36 H34 N8 O4 Se6 -","- C36 H34 N8 O4 Se6 -","1","0.5","","Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc","Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs","Acta Crystallographica Section B","2019","75","1","34","38","10.1107/S2052520618017778","","x-ray","0.71073","MoKα","","0.0913","0.0419","","","0.089","0.1061","","","","","","0.973","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2108356","8.6339","0.0002","8.6339","0.0002","21.8874","0.0007","90","","90","","90","","1631.58","0.07","296","2","296","2","","","","","","","","3","I 41/a c d","-I 4bd 2c","142","","","","- Al72 Au2.5 Ir29.5 -","- Al72 Au2.5008 Ir29.52 -","- Al72 Au2.5008 Ir29.52 -","1","","","Kadok, Joris; de Weerd, Marie-Cécile; Boulet, Pascal; Fournée, Vincent; Ledieu, Julian","A new ternary compound with the BGa~8~Ir~4~ structure type in the Al‒Au‒Ir system","Acta Crystallographica Section B","2019","75","1","49","52","10.1107/S2052520618016712","","","0.71073","MoKα","","0.025","0.0165","","","0.0388","0.0432","","","","","","1.127","","","","has coordinates,has Fobs","213456","2020-10-21","18:00:00",""
"2108357","6.6235","0.0003","9.4208","0.0004","12.5188","0.0005","90","","90","","90","","781.16","0.06","173","2","173","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C6 H3 Cu F N4 O2 -","- C6 H3 Cu F N4 O2 -","- C24 H12 Cu4 F4 N16 O8 -","4","1","","Ming, Mei; Shi, Jun","Solvent-mediated structural transformations of copper(II) coordination polymers induced by different short-chain alcohols","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618017481","","","0.71073","MoKα","","0.019","0.0183","","","0.0435","0.0438","","","","","","1.041","","","","has coordinates","213283","2020-10-21","18:00:00",""
"2108358","10.441","0.002","8.058","0.0016","19.542","0.004","90","","95.92","0.03","90","","1635.4","0.6","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H20 Cu3 F4 N10 O10 -","- C26 H20 Cu3 F4 N10 O10 -","- C52 H40 Cu6 F8 N20 O20 -","2","0.5","","Ming, Mei; Shi, Jun","Solvent-mediated structural transformations of copper(II) coordination polymers induced by different short-chain alcohols","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618017481","","","0.71073","MoKα","","0.0402","0.0295","","","0.0704","0.0744","","","","","","1.054","","","","has coordinates,has Fobs","213283","2020-10-21","18:00:00",""
"2108359","10.3405","0.0015","8.6279","0.0013","19.594","0.003","90","","98.153","0.003","90","","1730.4","0.4","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C28 H24 Cu3 F4 N10 O10 -","- C28 H24 Cu3 F4 N10 O10 -","- C56 H48 Cu6 F8 N20 O20 -","2","0.5","","Ming, Mei; Shi, Jun","Solvent-mediated structural transformations of copper(II) coordination polymers induced by different short-chain alcohols","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618017481","","","0.71073","MoKα","","0.0578","0.0464","","","0.1265","0.1345","","","","","","1.123","","","","has coordinates,has disorder,has Fobs","213283","2020-10-21","18:00:00",""
"2108360","7.2091","0.0008","12.3296","0.0013","13.5573","0.0014","99.68","0.002","101.459","0.002","90.199","0.002","1163.4","0.2","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H24 Cu5 F6 N18 O14 -","- C38 H24 Cu5 F6 N18 O14 -","- C38 H24 Cu5 F6 N18 O14 -","1","0.5","","Ming, Mei; Shi, Jun","Solvent-mediated structural transformations of copper(II) coordination polymers induced by different short-chain alcohols","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618017481","","","0.71073","MoKα","","0.0374","0.0307","","","0.0725","0.0757","","","","","","1.033","","","","has coordinates,has Fobs","213283","2020-10-21","18:00:00",""
"2108361","6.7486","0.0003","10.5419","0.0004","15.658","0.0007","81.293","0.003","79.732","0.002","79.974","0.003","1071.02","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H22 N10 O10 -","- C16 H22 N10 O10 -","- C32 H44 N20 O20 -","2","1","","Gryl, Marlena; Kozieł, Marcin; Stadnicka, Katarzyna M.","A proposal for coherent nomenclature of multicomponent crystals","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618015858","","","0.71073","MoKα","","0.0861","0.0449","","","0.0984","0.111","","","","","","1.024","","","","has coordinates,has Fobs","213284","2020-10-21","18:00:00",""
"2108362","4.064","0.008","16.58","0.03","17.57","0.03","90","","91.53","0.05","90","","1183","4","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C17 H10 N2 -","- C17 H10 N2 -","- C68 H40 N8 -","4","1","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.0984","0.055","","","0.1099","0.1284","","","","","","1.017","","","","has coordinates,has Fobs","213457","2020-10-21","18:00:00",""
"2108363","4.1239","0.0008","16.404","0.003","17.252","0.003","90","","90","","90","","1167.1","0.4","280","","280","","","","","","","","","3","P c c n","-P 2ab 2ac","56","","","","- C17 H10 N2 -","- C17 H10 N2 -","- C68 H40 N8 -","4","0.5","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.0994","0.0425","","","0.0933","0.1185","","","","","","1.004","","","","has coordinates,has Fobs","213457","2020-10-21","18:00:00",""
"2108364","7.394","0.009","10.953","0.013","29.06","0.03","90","","90","","90","","2353","5","150","","150","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C17 H10 N2 -","- C17 H10 N2 -","- C136 H80 N16 -","8","2","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.1344","0.0975","","","0.2419","0.2756","","","","","","1.034","","","","has coordinates,has Fobs","213457","2020-10-21","18:00:00",""
"2108365","8.2204","0.0015","10.898","0.002","26.905","0.005","90","","98.691","0.004","90","","2382.6","0.8","270","","270","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C17 H10 N2 -","- C17 H10 N2 -","- C136 H80 N16 -","8","2","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.1679","0.0911","","","0.2233","0.2797","","","","","","1.056","","","","has coordinates,has Fobs","213457","2020-10-21","18:00:00",""
"2108366","19.316","0.004","3.7013","0.0008","7.7676","0.0018","90","","90","","90","","555.3","0.2","100","","100","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- C16 H9 N3 -","- C16 H9 N3 -","- C32 H18 N6 -","2","0.5","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.0469","0.0405","","","0.0998","0.1041","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","213457","2020-10-21","18:00:00",""
"2108367","4.0049","0.0013","16.518","0.005","17.179","0.005","90","","90.007","0.01","90","","1136.4","0.6","300","","300","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C16 H9 N3 -","- C16 H9 N3 -","- C64 H36 N12 -","4","1","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.1504","0.0533","","","0.1061","0.1469","","","","","","0.956","","","","has coordinates,has disorder,has Fobs","213457","2020-10-21","18:00:00",""
"2108368","4.0741","0.0008","16.416","0.003","17.23","0.003","90","","90","","90","","1152.3","0.4","380","","380","","","","","","","","","3","P c c n","-P 2ab 2ac","56","","","","- C16 H9 N3 -","- C16 H9 N3 -","- C64 H36 N12 -","4","0.5","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.1582","0.0502","","","0.1083","0.1521","","","","","","0.932","","","","has coordinates,has disorder,has Fobs","213457","2020-10-21","18:00:00",""
"2108369","5.79842","0.00012","5.79842","0.00012","9.2341","0.0003","90","","90","","120","","268.871","0.012","100","","100","","","","","","","","","4","P 32 2 1","P 32 2""","154","","N2H4WO3","","- H4 N2 O3 W -","- H4 N2 O3 W -","- H12 N6 O9 W3 -","3","0.5","","Giovannelli, F.; Mathieu, C.; Fritsch, K.; Adil, K.; Goutenoire, F.; Habicht, K.; Delorme, F.","Room-temperature synthesis of a new stable (N~2~H~4~)WO~3~ compound: a route for hydrazine trapping","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000064","powder diffraction","","","neutron","","","","","","","","","4.4464","1.932","","","","","","","has coordinates,has Fobs","214119","2020-10-21","18:00:00",""
"2108370","21.2256","0.0007","5.67647","0.00016","32.0621","0.0007","90","","100.17","0.003","90","","3802.35","0.19","100","2","100","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","XK5052","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0683","0.0425","","","0.0901","0.0993","","","","","","0.983","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108371","21.2633","0.0008","5.67322","0.00019","32.053","0.0008","90","","100.076","0.003","90","","3807","0.2","125","2","125","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0844","0.0465","","","0.0938","0.1072","","","","","","0.986","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108372","21.33","0.0007","5.67423","0.00016","32.0776","0.0007","90","","99.937","0.003","90","","3824.15","0.19","150","2","150","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0784","0.0455","","","0.0971","0.1118","","","","","","0.985","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108373","21.3889","0.0008","5.67352","0.00019","32.0754","0.0008","90","","99.818","0.003","90","","3835.4","0.2","175","2","175","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.09","0.0497","","","0.1067","0.1325","","","","","","1.044","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108374","21.4563","0.0009","5.67251","0.00019","32.0779","0.0008","90","","99.653","0.003","90","","3849","0.2","200","2","200","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0927","0.05","","","0.1077","0.1355","","","","","","1.043","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108375","21.5229","0.0009","5.6692","0.0002","32.0754","0.0009","90","","99.486","0.004","90","","3860.2","0.2","225","2","225","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.1004","0.0512","","","0.1092","0.1425","","","","","","1.069","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108376","21.6021","0.0009","5.6701","0.0002","32.0856","0.0009","90","","99.299","0.004","90","","3878.4","0.2","250","2","250","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.1031","0.0526","","","0.115","0.1505","","","","","","1.052","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108377","21.6777","0.0009","5.665","0.00018","32.0878","0.0008","90","","99.115","0.003","90","","3890.8","0.2","275","2","275","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.1053","0.0512","","","0.112","0.1448","","","","","","1.05","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108378","21.7528","0.0011","5.6663","0.0002","32.0956","0.001","90","","98.955","0.004","90","","3907.8","0.3","293","2","293","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0992","0.0518","","","0.1149","0.1406","","","","","","1.028","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108379","13.8451","0.0002","13.8451","0.0002","13.8451","0.0002","90","","90","","90","","2653.92","0.07","293","2","293","2","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Al84 Cu26 Li40 Mg12 -","- Al84 Cu26 Li40 Mg12 -","- Al84 Cu26 Li40 Mg12 -","1","0.0208333","RA5047","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Ehrenberg, Helmut","Li~20~Mg~6~Cu~13~Al~42~: a new ordered quaternary superstructure to the icosahedral <i>T</i>-Mg~32~(Zn,Al)~49~ phase with fullerene-like Al~60~ cluster","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000349","","","0.71073","MoKα","","0.0241","0.0231","","","0.0618","0.0619","","","","","","1.04","","","","has coordinates,has Fobs","214141","2020-10-21","18:00:00",""
"2108380","7.1062","0.0002","11.5821","0.0003","17.3894","0.0005","90","","94.9978","0.0011","90","","1425.79","0.07","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","Tapentadol","(2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium","","- C14 H24 Cl N O -","- C14 H24 Cl N O -","- C56 H96 Cl4 N4 O4 -","4","2","","Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R.","Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001148","","","0.71073","MoKα","","0.0605","0.0462","","","0.1062","0.1129","","","","","","1.035","","","","has coordinates,has Fobs","214142","2020-10-21","18:00:00",""
"2108381","7.135","0.0002","11.6402","0.0004","17.4546","0.0005","90","","94.7791","0.0014","90","","1444.61","0.08","250","2","250","2","","","","","","","","5","P 1 21 1","P 2yb","4","Tapentadol","(2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium","","- C14 H24 Cl N O -","- C14 H24 Cl N O -","- C56 H96 Cl4 N4 O4 -","4","2","","Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R.","Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001148","","","0.71073","MoKα","","0.0798","0.0543","","","0.125","0.136","","","","","","1.042","","","","has coordinates,has Fobs","214142","2020-10-21","18:00:00",""
"2108382","7.0653","0.0002","11.8351","0.0003","17.6593","0.0005","90","","90","","90","","1476.64","0.07","325","2","325","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Tapentadol","(2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium","","- C14 H24 Cl N O -","- C14 H24 Cl N O -","- C56 H96 Cl4 N4 O4 -","4","1","","Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R.","Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001148","","","0.71073","MoKα","","0.0754","0.0452","","","0.0906","0.1027","","","","","","0.896","","","","has coordinates,has Fobs","214142","2020-10-21","18:00:00",""
"2108383","23.2416","0.0014","5.2305","0.0003","25.4061","0.0014","90","","102.634","0.005","90","","3013.7","0.3","150","2","150","2","","","","","","","","3","C 1 2 1","C 2y","5","","","","- C15 H12 O9.5 -","- C15 H12 O9.5 -","- C120 H96 O76 -","8","2","","Terekhov, Roman P.; Selivanova, Irina A.; Tyukavkina, Nonna A.; Shylov, Genadiy V.; Utenishev, Andrey N.; Porozov, Yuri B.","Taxifolin tubes: crystal engineering and characteristics","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000969","","","0.71073","MoKα","","0.1305","0.0705","","","0.1635","0.1903","","","","","","1.053","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2108384","12.078","0.002","30.555","0.002","10.2038","0.0009","90","","107.272","0.012","90","","3595.8","0.8","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C40 H50 N2 O12 -","- C40 H50 N2 O12 -","- C160 H200 N8 O48 -","4","1","XK5050","Shishkina, Svitlana V.; Isaiev, Ivan A.; Urzhuntseva, Viktoriya V.; Palchykov, Vitalii A.","The formation of the salt and neutral molecule cocrystal from equimolar solution of heliamine and bicyclo[2.2.1]hept-5-ene-<i>endo</i>-2,3-dicarboxylic acid","Acta Crystallographica Section B","2019","75","2","","","10.1107/S205252061900115X","","","0.71073","MoKα","","0.0762","0.0632","","","0.1438","0.1534","","","","","","1.096","","","","has coordinates","265222","2021-05-14","10:05:23",""
"2108385","23.479","0.006","8.602","0.002","16.899","0.004","90","","129.963","0.005","90","","2615.9","1.1","273","","273","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C26 H26 N4 O4 -","- C26 H26 N4 O4 -","- C104 H104 N16 O16 -","4","1","","Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang","Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000477","","","0.71073","MoKα","","0.0953","0.0596","","","0.1518","0.1742","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","214247","2020-10-21","18:00:00",""
"2108386","22.9673","0.0011","8.8676","0.0004","16.7749","0.0008","90","","118.613","0.002","90","","2999.2","0.3","273","2","273","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C30 H34 N4 O6 -","- C30 H34 N4 O6 -","- C120 H136 N16 O24 -","4","1","","Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang","Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000477","","","0.71076","MoKα","","0.0602","0.0516","","","0.1426","0.1518","","","","","","1.06","","","","has coordinates,has Fobs","214247","2020-10-21","18:00:00",""
"2108387","11.77","0.008","14.079","0.01","16.502","0.012","90","","90","","90","","2735","3","273","","273","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H29 N5 O4 -","- C28 H29 N5 O4 -","- C112 H116 N20 O16 -","4","1","","Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang","Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000477","","","0.71076","MoKα","","0.0477","0.0386","","","0.0985","0.1053","","","","","","1.021","","","","has coordinates,has Fobs","214247","2020-10-21","18:00:00",""
"2108388","13.854","0.003","13.854","0.003","27.167","0.008","90","","90","","120","","4515.7","1.9","293","2","293.15","","","","","","","","","4","P 65 2 2","P 65 2 (0 0 1)","179","","","","- C26 H26 N4 O4 -","- C26 H26 N4 O4 -","- C156 H156 N24 O24 -","6","0.5","","Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang","Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000477","","","1.54178","CuKα","","0.0743","0.0421","","","0.0986","0.1133","","","","","","1.021","","","","has coordinates,has Fobs","214247","2020-10-21","18:00:00",""
"2108389","7.8592","0.0004","12.9355","0.0005","9.9504","0.0003","90","","92.803","0.004","90","","1010.37","0.07","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H24 I2 O12 Sr -","- C12 H24 I2 O12 Sr -","- C24 H48 I4 O24 Sr2 -","2","1","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Cariati, Elena; Lo Presti, Leonardo; Canepa, Carlo","Developing new SrI~2~ and β-<small>D</small>-fructopyranose-based metal‒organic frameworks with nonlinear optical properties","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001951","","x-ray","1.54184","CuKα","","0.0441","0.037","","","0.0873","0.0922","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","214248","2020-10-21","18:00:00",""
"2108390","12.3717","0.0002","17.4352","0.0003","17.6607","0.0003","90","","90","","90","","3809.47","0.11","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C36 H86 I8 O43 Sr4 -","- C36 H86 I8 O43 Sr4 -","- C72 H172 I16 O86 Sr8 -","2","0.5","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Cariati, Elena; Lo Presti, Leonardo; Canepa, Carlo","Developing new SrI~2~ and β-<small>D</small>-fructopyranose-based metal‒organic frameworks with nonlinear optical properties","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001951","","x-ray","1.54184","CuKα","","0.0363","0.0321","","","0.0798","0.0826","","","","","","1.031","","","","has coordinates,has Fobs","214248","2020-10-21","18:00:00",""
"2108391","9.1192","0.0003","13.0908","0.0005","13.5504","0.0008","90","","90","","90","","1617.61","0.13","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H18 I2 O9 Sr -","- C6 H18 I2 O9 Sr -","- C24 H72 I8 O36 Sr4 -","4","1","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Cariati, Elena; Lo Presti, Leonardo; Canepa, Carlo","Developing new SrI~2~ and β-<small>D</small>-fructopyranose-based metal‒organic frameworks with nonlinear optical properties","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001951","","x-ray","0.71073","MoKα","","0.0519","0.0389","","","0.074","0.08","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","214248","2020-10-21","18:00:00",""
"2108392","7.369","0.0018","3.9249","0.001","5.698","0.009","90","","90","","90","","164.8","0.3","293","","293","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ge Te -","- Ge Te -","- Ge4 Te4 -","4","0.5","","Herrmann, Markus Guido; Stoffel, Ralf Peter; Küpers, Michael; Ait Haddouch, Mohammed; Eich, Andreas; Glazyrin, Konstantin; Grzechnik, Andrzej; Dronskowski, Richard; Friese, Karen","New insights on the GeSe<i>~{ıt x~</i>}Te~1{-~<i>x</i>} phase diagram from theory and experiment","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001847","","Synchrotron","0.2905","synchrotron","","0.0472","0.0465","","","0.0532","0.0536","","","","2.4","2.4","2.39","","","","has coordinates","214414","2020-10-21","18:00:00",""
"2108393","14.9725","0.0014","5.2733","0.0006","17.0318","0.0017","90","","90","","90","","1344.7","0.2","100","0.1","100","0.1","","","","","","","","7","I m m a","-I 2b 2","74","","","","- C7 H11 F Ge3.84 N2 O24 Si8.16 -","- C7 H11 F Ge3.8408 N2 O24 Si8.1592 -","- C14 H22 F2 Ge7.6816 N4 O48 Si16.3184 -","2","0.125","","Wang, Xiaoge; Shen, Yihan; Liu, Rongli; Liu, Xiaolong; Lin, Cong; Shi, Dier; Chen, Yanping; Liao, Fuhui; Lin, Jianhua; Sun, Junliang","Elucidation of correlated disorder in zeolite IM-18","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003172","","","0.71073","MoKα","","0.0366","0.0288","","","0.0685","0.0717","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","215127","2020-10-21","18:00:00",""
"2108394","6.92715","0.00015","8.3336","0.0002","10.4706","0.0002","109.898","0.002","98.979","0.0019","100.773","0.002","542.32","0.02","278.55","0.1","278.55","0.1","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.71073","MoKα","","0.0748","0.0548","","","0.1654","0.1793","","","","","","1.058","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108395","6.7049","0.0009","8.1989","0.0012","10.329","0.002","109.691","0.017","99.378","0.015","100.628","0.012","509.66","0.16","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.2224","0.1596","","","0.4088","0.4539","","","","","","1.579","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108396","6.695","0.0008","8.1846","0.0011","10.306","0.002","109.649","0.018","99.384","0.016","100.652","0.011","506.97","0.16","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.133","0.0947","","","0.2525","0.2823","","","","","","1.088","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108397","6.6139","0.0017","8.1151","0.0016","10.272","0.002","109.439","0.019","99.563","0.019","100.637","0.019","495.3","0.2","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.1498","0.0799","","","0.2021","0.2387","","","","","","1.056","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108398","6.6007","0.0014","8.1331","0.0019","10.232","0.003","109.52","0.03","99.88","0.03","100.617","0.018","492.5","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.2872","0.2242","","","0.4548","0.5024","","","","","","1.18","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108399","6.477","0.002","8.041","0.002","10.205","0.003","109.37","0.03","99.57","0.03","100.71","0.03","477.6","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.2634","0.1689","","","0.3776","0.4342","","","","","","1.089","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108400","13.119","0.0008","4.777","0.0003","27.3921","0.0017","90","","95.8533","0.0012","90","","1707.7","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","cis-perinone","bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C104 H48 N16 O8 -","4","1","","Zherebtsov, D. A.; Schmidt, M. U.; Niewa, R.; Sakthidharan, C. P.; Podgornov, F. V.; Matveychuk, Y. V.; Nayfert, S. A.; Polozov, M. A.; Ivashevskaya, S. N.; Stash, A. I.; Chen, Yu-Sheng; Zhivulin, D. E.; Zhivulin, V. E.; Merzlov, S. V.; Bartashevich, E. V.; Avdin, V. V.; Hsu, Hua Shu; Guo, Feng Wei","Two new polymorphs of <i>cis</i>-perinone: crystal structures, physical and electric properties","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003287","","","0.41328","synchrotron","","0.094","0.0656","","","0.1794","0.2031","","","","","","1.063","","","","has coordinates,has Fobs","215439","2020-10-21","18:00:00",""
"2108401","16.971","0.002","7.3707","0.0009","14.0809","0.0017","90","","94.09","0.01","90","","1756.9","0.4","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C104 H48 N16 O8 -","4","1","","Zherebtsov, D. A.; Schmidt, M. U.; Niewa, R.; Sakthidharan, C. P.; Podgornov, F. V.; Matveychuk, Y. V.; Nayfert, S. A.; Polozov, M. A.; Ivashevskaya, S. N.; Stash, A. I.; Chen, Yu-Sheng; Zhivulin, D. E.; Zhivulin, V. E.; Merzlov, S. V.; Bartashevich, E. V.; Avdin, V. V.; Hsu, Hua Shu; Guo, Feng Wei","Two new polymorphs of <i>cis</i>-perinone: crystal structures, physical and electric properties","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003287","","","1.54178","CuKα","","0.1211","0.1098","","","0.3105","0.321","","","","","","1.095","","","","has coordinates,has Fobs","215439","2020-10-21","18:00:00",""
"2108402","18.1075","0.0002","14.16642","0.00016","18.5436","0.0003","90","","117.163","0.002","90","","4232.16","0.12","223","","223","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C24 H22 Cl2 N2 O2 -","- C24 H22 Cl2 N2 O2 -","- C192 H176 Cl16 N16 O16 -","8","1","","So, Hee-Soo; Matsumoto, Shinya","Three differently coloured polymorphs of 3,6-bis(4-chlorophenyl)-2,5-dipropyl-2,5-dihydropyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004773","","","1.54187","CuKα","","0.0492","0.0459","","","0.1354","0.1391","","","","","","1.097","","","","has coordinates,has Fobs","215524","2020-10-21","18:00:00",""
"2108403","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.016","0.014","","","","0.022","","","","","","1.567","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108404","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","","","0.0178","0.0178","","0.0155","0.0155","","0.0213","","2.1921","2.1921","2.1921","","","","","has coordinates,has disorder,has Fobs","288574","2023-12-31","01:38:45",""
"2108405","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.016","0.014","","","","0.022","","","","","","1.562","","","","has coordinates","215525","2020-10-21","18:00:00",""
"2108406","10.227","0.002","12.324","0.003","17.353","0.004","101.55","0.03","91.23","0.03","112.04","0.03","1975","0.9","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","neutrons","","0.142","0.071","","","","0.114","","","","","","1.63","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108407","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.016","0.014","","","","0.022","","","","","","1.575","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108408","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.015","0.014","","","","0.021","","","","","","1.541","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108409","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.016","0.014","","","","0.022","","","","","","1.592","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108410","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.025","0.025","","","","0.017","","","","","","1.223","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108411","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.025","0.025","","","","0.017","","","","","","1.223","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108412","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.026","0.026","","","","0.019","","","","","","1.321","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108413","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.0269","0.0269","","0.0164","0.0164","","0.0264","","1.938","1.938","1.938","","","","","has coordinates,has disorder,has Fobs","288574","2023-12-31","01:38:45",""
"2108414","10.7687","0.0003","14.7934","0.0004","13.4133","0.0003","90","","103.813","0.001","90","","2075.02","0.09","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","neutrons","","0.067","0.067","","","","0.118","","","","","","1.385","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108415","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.026","0.026","","","","0.018","","","","","","1.287","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108416","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.027","0.027","","","","0.02","","","","","","1.386","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108417","10.1517","0.0004","11.96","0.0005","8.9955","0.0004","90","","114.322","0.002","90","","995.25","0.07","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H16 N2 O6 -","- C6 H16 N2 O6 -","- C24 H64 N8 O24 -","4","1","","Gomathi, V.; Theivarasu, C.","Supramolecular networks and Hirshfeld surfaces of oxydiacetic acid and iminodiacetic acid salts","Acta Crystallographica Section B","2019","75","3","449","458","10.1107/S205252061900252X","","","0.71073","MoKα","","0.042","0.035","","","0.0877","0.0955","","","","","","1.03","","","","has coordinates,has Fobs","215585","2020-10-21","18:00:00",""
"2108418","8.3828","0.0006","23.9943","0.0017","17.2844","0.001","90","","98.635","0.003","90","","3437.2","0.4","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H14 N2 O5 -","- C10 H14 N2 O5 -","- C120 H168 N24 O60 -","12","3","","Gomathi, V.; Theivarasu, C.","Supramolecular networks and Hirshfeld surfaces of oxydiacetic acid and iminodiacetic acid salts","Acta Crystallographica Section B","2019","75","3","449","458","10.1107/S205252061900252X","","","0.71073","MoKα","","0.0951","0.044","","","0.1016","0.1308","","","","","","1.02","","","","has coordinates,has Fobs","215585","2020-10-21","18:00:00",""
"2108419","5.1027","0.0002","16.024","0.0007","8.7273","0.0004","90","","94.459","0.002","90","","711.43","0.05","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 N4 O8 -","- C10 H22 N4 O8 -","- C20 H44 N8 O16 -","2","0.5","","Gomathi, V.; Theivarasu, C.","Supramolecular networks and Hirshfeld surfaces of oxydiacetic acid and iminodiacetic acid salts","Acta Crystallographica Section B","2019","75","3","449","458","10.1107/S205252061900252X","","","0.71073","MoKα","","0.035","0.0317","","","0.0793","0.0814","","","","","","1.073","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108420","14.8764","0.0009","8.9742","0.0004","26.8271","0.0009","90","","90","","90","","3581.5","0.3","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C18 H16 Cl2 Co N4 -","- C18 H16 Cl2 Co N4 -","- C144 H128 Cl16 Co8 N32 -","8","2","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0291","0.0272","","","0.066","0.0677","","","","","","1.051","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108421","7.5817","0.0004","18.625","0.001","14.2346","0.0011","90","","100.448","0.007","90","","1976.7","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H16 Co I2 N4 -","- C18 H16 Co I2 N4 -","- C72 H64 Co4 I8 N16 -","4","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0251","0.0216","","","0.0542","0.0574","","","","","","1.061","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108422","9.4982","0.0009","14.9627","0.0011","14.5081","0.0014","90","","107.938","0.01","90","","1961.6","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 Co N6 O6 -","- C18 H16 Co N6 O6 -","- C72 H64 Co4 N24 O24 -","4","1","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","1.54184","CuKα","","0.0676","0.0483","","","0.0952","0.104","","","","","","1.049","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108423","17.5108","0.0014","13.8088","0.0013","18.915","0.0016","90","","114.745","0.009","90","","4153.7","0.7","100","2","100","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C20 H16 Co N6 S2 -","- C20 H16 Co N6 S2 -","- C160 H128 Co8 N48 S16 -","8","1","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0863","0.054","","","0.1253","0.1509","","","","","","1.03","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108424","11.355","0.0012","12.68","0.003","13.4516","0.0014","90","","90","","90","","1936.8","0.5","100","2","100","2","","","","","","","","6","P n n 2","P 2 -2n","34","","","","- C38 H37 Co I2 N9 O -","- C38 H37 Co I2 N9 O -","- C76 H74 Co2 I4 N18 O2 -","2","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0278","0.0267","","","0.0643","0.0654","","","","","","1.041","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108425","11.3655","0.0006","12.5153","0.0007","13.6247","0.0006","90","","90","","90","","1938.01","0.17","100","2","100","2","","","","","","","","5","P n n 2","P 2 -2n","34","","","","- C38 H37 Co N11 O7 -","- C38 H37 Co N11 O7 -","- C76 H74 Co2 N22 O14 -","2","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0289","0.0272","","","0.0706","0.072","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","215998","2020-10-21","18:00:00",""
"2108426","8.6822","0.0008","9.457","0.0009","13.6578","0.0012","103.023","0.008","95.901","0.007","107.217","0.008","1026.15","0.18","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H40 Co N10 O2 S2 -","- C40 H40 Co N10 O2 S2 -","- C40 H40 Co N10 O2 S2 -","1","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.05","0.0385","","","0.0859","0.0933","","","","","","1.055","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108427","24.4747","0.0019","5.5932","0.0005","14.8644","0.0016","90","","94.172","0.008","90","","2029.4","0.3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H16 Co N6 S2 -","- C20 H16 Co N6 S2 -","- C80 H64 Co4 N24 S8 -","4","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.044","0.0327","","","0.0693","0.0766","","","","","","1.024","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108428","18.5453","0.0015","30.1766","0.0025","39.798","0.004","90","","90","","90","","22272","3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C149 N30 O78 S6 -","- C149 N30 O78 S6 -","- C596 N120 O312 S24 -","4","1","","Fili, Stavroula; Valmas, Alexandros; Spiliopoulou, Maria; Kontou, Paraskevi; Fitch, Andrew; Beckers, Detlef; Degen, Thomas; Barlos, Kleomenis; Barlos, Kostas K.; Karavassili, Fotini; Margiolaki, Irene","Revisiting the structure of a synthetic somatostatin analogue for peptide drug design","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619006012","powder diffraction","x-ray","1.29995","","","","","","","","","0.31202","","8.9","","","","","","","has coordinates","215999","2020-10-21","18:00:00",""
"2108429","13.4747","0.0004","12.9393","0.0004","7.7611","0.0002","90","","123.733","0.002","90","","1125.34","0.06","320.03","0.16","320.03","0.16","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C5 H7 Cl4 N2 Sb -","- C5 H7 Cl4 N2 Sb -","- C20 H28 Cl16 N8 Sb4 -","4","0.5","","Gagor, Anna","Phase transitions in ferroelectric 4-aminopyridinium tetrachloroantimonate(III) ‒ revisited","Acta Crystallographica Section B","2018","74","2","217","225","10.1107/S2052520618003669","","x-ray","0.71073","MoKα","","0.0295","0.0295","","","0.0944","0.0944","","","","1.95","1.95","1.95","","","","has coordinates,has Fobs","216064","2020-10-21","18:00:00",""
"2108430","13.3923","","12.815","","7.8256","","90","","123.735","","90","","1116.9","","290","0.11","290","0.11","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C5 H7 Cl4 N2 Sb -","- C4.9928 H7 Cl4 N2 Sb -","- C19.9712 H28 Cl16 N8 Sb4 -","4","0.5","","Gagor, Anna","Phase transitions in ferroelectric 4-aminopyridinium tetrachloroantimonate(III) ‒ revisited","Acta Crystallographica Section B","2018","74","2","217","225","10.1107/S2052520618003669","","x-ray","0.71073","MoKα","","0.0274","0.0274","","","0.0945","0.0945","","","","1.82","1.82","1.82","","","","has coordinates,has Fobs","216065","2020-10-21","18:00:00",""
"2108431","13.33","0.02","12.69","0.009","7.87","0.02","90","","123.8","0.2","90","","1106","4","260","0.12","260","0.12","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C5 H7 Cl4 N2 Sb -","- C5 H7 Cl4 N2 Sb -","- C20 H28 Cl16 N8 Sb4 -","4","1","","Gagor, Anna","Phase transitions in ferroelectric 4-aminopyridinium tetrachloroantimonate(III) ‒ revisited","Acta Crystallographica Section B","2018","74","2","217","225","10.1107/S2052520618003669","","x-ray","0.71073","MoKα","","0.0362","0.0362","","","0.1205","0.1205","","","","2.26","2.26","2.26","","","","has coordinates,has Fobs","216066","2020-10-21","18:00:00",""
"2108432","13.3","0.02","12.66","0.018","7.89","0.02","90","","123.8","0.2","90","","1104","4","244.97","0.13","244.97","0.13","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C5 H7 Cl4 N2 Sb -","- C5 H7 Cl4 N2 Sb -","- C20 H28 Cl16 N8 Sb4 -","4","1","","Gagor, Anna","Phase transitions in ferroelectric 4-aminopyridinium tetrachloroantimonate(III) ‒ revisited","Acta Crystallographica Section B","2018","74","2","217","225","10.1107/S2052520618003669","","x-ray","0.71073","MoKα","","0.0521","0.0521","","","0.0672","0.0672","","","","1.9","1.9","1.9","","","","has coordinates,has Fobs","216067","2020-10-21","18:00:00",""
"2108433","13.208","0.0004","12.526","0.004","7.9251","0.0003","90","","123.914","0.002","90","","1088.1","0.4","199.9","0.2","199.9","0.2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H7 Cl4 N2 Sb -","- C5 H7 Cl4 N2 Sb -","- C20 H28 Cl16 N8 Sb4 -","4","1","","Gagor, Anna","Phase transitions in ferroelectric 4-aminopyridinium tetrachloroantimonate(III) ‒ revisited","Acta Crystallographica Section B","2018","74","2","217","225","10.1107/S2052520618003669","","x-ray","0.71073","MoKα","","0.0187","0.0139","","","0.0268","0.0304","","","","1.1","1.1","1.2","","","","has coordinates,has Fobs","216068","2020-10-21","18:00:00",""
"2108434","6.9149","0.0002","7.0012","0.0001","12.3713","0.0003","90.881","0.001","104.312","0.001","101.783","0.001","566.74","0.02","100","2","100","","","","","","","","","4","P -1","-P 1","2","","","","- C2 H6 N4 S -","- C2 H6 N4 S -","- C8 H24 N16 S4 -","4","2","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","x-ray","0.71073","MoKα","","","0.028","","","","0.0734","","","","","","1.043","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108435","9.8299","0.0011","9.8507","0.0011","10.2105","0.0012","64.634","0.004","78.716","0.005","87.703","0.004","875.04","0.18","15","2","15","","","","","","","","","4","P -1","-P 1","2","","","","- C10 H16 N18 S -","- C10 H16 N18 S -","- C20 H32 N36 S2 -","2","1","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","","0.4428","","","0.1615","0.0805","","","0.2335","0.2648","","","","","","1.097","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108436","3.534","0.003","28.13","0.02","10.698","0.005","90","","97.025","0.013","90","","1055.5","1.3","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H9.67 N11 -","- C6 H9.6667 N11 -","- C24 H38.6668 N44 -","4","1","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","","0.56086","AgKα","","0.0935","0.0641","","","0.1799","0.2139","","","","","","1.137","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108437","6.032","0.0012","7.796","0.0016","10.531","0.002","90","","105.9","0.03","90","","476.28","0.18","100","2","100.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 N10 -","- C6 H8 N10 -","- C12 H16 N20 -","2","0.5","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","","0.71073","MoKα","","0.1324","0.0575","","","0.1369","0.165","","","","","","0.915","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108438","11.1348","0.0009","12.1287","0.0011","13.1868","0.0012","63.474","0.006","71.339","0.007","63.549","0.006","1410.2","0.2","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","","","- C7 H15 N13 O S -","- C7 H15 N13 O S -","- C28 H60 N52 O4 S4 -","4","2","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","","1.54178","CuKα","","0.0884","0.0736","","","0.2152","0.2293","","","","","","1.102","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108439","22.5199","0.0006","2.83987","0.00006","14.8815","0.0004","90","","105.092","0.0016","90","","918.9","0.04","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","sodium manganese oxide","","- Mn13 Na3.98 O26 -","- Mn13 Na3.984 O26 -","- Mn26 Na7.968 O52 -","2","0.25","DK5050","Mugnaioli, Enrico; Gemmi, Mauro; Merlini, Marco; Gregorkiewitz, Miguel","(Na,Ω)5[MnO2]13 does not have the romanèchite framework: a new tunnel structure determined and refined by EDT and synchrotron powder diffraction.","Acta Crystallographica, Section B","2016","72","06","893","903","10.1107/S2052520616015651","powder diffraction","x-ray","0.415352","synchrotron","","","","","","","","0.035","","0.83","","","","","","","has coordinates","216842","2020-10-21","18:00:00",""
"2108440","22.6338","","2.8255","","14.9075","","90","","104.599","","90","","922.58","","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Mn13 Na3.94 O26 -","- Mn13 Na3.936 O26 -","- Mn26 Na7.872 O52 -","2","0.25","DK5050","Mugnaioli, Enrico; Gemmi, Mauro; Merlini, Marco; Gregorkiewitz, Miguel","(Na,Ω)5[MnO2]13 does not have the romanèchite framework: a new tunnel structure determined and refined by EDT and synchrotron powder diffraction.","Acta Crystallographica, Section B","2016","72","06","893","903","10.1107/S2052520616015651","","electron","0.0335","electron","","0.2389","0.0665","","","0.0722","0.086","","","","2.1","2.1","1.49","","","","has coordinates","216842","2020-10-21","18:00:00",""
"2108441","7.47882","0.00009","26.0041","0.0003","14.78241","0.00016","90","","102.507","0.0012","90","","2806.66","0.06","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","clofaziminium hydrogen fumarate","N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin- 2-ylidene]propan-2-aminium (2E)-3-carboxyprop-2-enoate","","- C31 H26 Cl2 N4 O4 -","- C31 H26 Cl2 N4 O4 -","- C124 H104 Cl8 N16 O16 -","4","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","1.54184","CuKα","","0.0536","0.0485","","","0.1303","0.1355","","","","","","1.006","","","","has coordinates,has Fobs","217185","2020-10-21","18:00:00",""
"2108442","10.6376","0.0006","12.2781","0.0005","12.7975","0.0008","90.079","0.004","113.211","0.006","108.284","0.004","1443.58","0.16","295","2","295","2","","","","","","","","5","P -1","-P 1","2","Clofaziminium hydrogen succinate","N-[10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin -2-ylidene]propan-2-aminium 3-carboxypropanoate","","- C31 H28 Cl2 N4 O4 -","- C31 H28 Cl2 N4 O4 -","- C62 H56 Cl4 N8 O8 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","0.71073","MoKα","","0.0713","0.045","","","0.1063","0.1223","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","217185","2020-10-21","18:00:00",""
"2108443","7.997","0.0003","13.5824","0.0003","16.6638","0.0007","80.214","0.003","80.034","0.004","83.036","0.003","1748.86","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Clofaziminium saccharinate acetonitrile solvate","1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-ide; N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium; acetonitrile","","- C36.79 H31.18 Cl2 N6.39 O3 S -","- C36.786 H31.179 Cl2 N6.393 O3 S -","- C73.572 H62.358 Cl4 N12.786 O6 S2 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","1.54184","CuKα","","0.0601","0.0528","","","0.1342","0.1421","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","217185","2020-10-21","18:00:00",""
"2108444","8.2115","0.0007","13.5327","0.0012","14.325","0.003","89.04","0.01","88.864","0.01","83.781","0.007","1582","0.4","295","2","295","2","","","","","","","","6","P -1","-P 1","2","Clofaziminium saccharinate","1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-ide; N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium","","- C34 H27 Cl2 N5 O3 S -","- C34 H27 Cl2 N5 O3 S -","- C68 H54 Cl4 N10 O6 S2 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","1.54184","CuKα","","0.1123","0.0638","","","0.1582","0.1895","","","","","","1.079","","","","has coordinates,has disorder,has Fobs","217185","2020-10-21","18:00:00",""
"2108445","9.4861","0.0004","12.5322","0.0005","15.3641","0.0005","98.415","0.003","103.379","0.003","110.45","0.004","1612.41","0.13","295","2","295","2","","","","","","","","5","P -1","-P 1","2","clofaziminium 2,4-dihydroxybenzoate methanol solvate","N-[10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium methanol 2,4-dihydroxybenzoate","","- C35 H32 Cl2 N4 O5 -","- C35 H32 Cl2 N4 O5 -","- C70 H64 Cl4 N8 O10 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","1.54184","CuKα","","0.0422","0.0374","","","0.1054","0.1113","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","217185","2020-10-21","18:00:00",""
"2108446","11.799","0.0004","12.0736","0.0004","14.6803","0.0005","72.472","0.003","80.688","0.003","72.03","0.003","1891.44","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","bis-clofaziminium terephthalate terephthalic acid","N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate","","- C35 H28 Cl2 N4 O4 -","- C35 H28 Cl2 N4 O4 -","- C70 H56 Cl4 N8 O8 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","0.71073","MoKα","","0.058","0.044","","","0.1087","0.1178","","","","","","1.031","","","","has coordinates,has Fobs","217185","2020-10-21","18:00:00",""
"2108447","10.4028","0.0003","10.8454","0.0003","15.4229","0.0005","71.183","0.003","73.984","0.003","76.148","0.002","1561.33","0.09","295","2","295","2","","","","","","","","5","P -1","-P 1","2","bis-clofaziminium terephthalate terephthalic acid","N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate","","- C35 H28 Cl2 N4 O4 -","- C35 H28 Cl2 N4 O4 -","- C70 H56 Cl4 N8 O8 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","0.71073","MoKα","","0.0521","0.0395","","","0.1008","0.1092","","","","","","1.025","","","","has coordinates,has Fobs","217185","2020-10-21","18:00:00",""
"2108448","9.8367","0.0005","17.1456","0.0008","9.8764","0.0004","90","","93.73","0.004","90","","1662.19","0.13","290","","290","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 -","- C24 H16 -","- C96 H64 -","4","1","","Williams, Alice E.; Thompson, Amber L.; Watkin, David J.","The role of multiple observations in small-molecule single-crystal service X-ray structure determination","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619006681","","","1.54184","CuKα","","0.1018","0.0589","","0.1733","0.1361","0.1733","","","","","","1.0215","","","","has coordinates,has Fobs","217186","2020-10-21","18:00:00",""
"2108449","13.0927","0.0003","9.997","0.0002","20.4884","0.0004","90","","106.827","0.001","90","","2566.86","0.09","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- B9 Ba6 Lu5 O27 -","- B9 Ba6 Lu5 O27 -","- B36 Ba24 Lu20 O108 -","4","0.5","RA5058","Filatov, Stanislav K.; Biryukov, Yaroslav P.; Bubnova, Rimma S.; Shablinskii, Andrey P.","The novel borate Lu~5~Ba~6~B~9~O~27~ with a new structure type: synthesis, disordered crystal structure and negative linear thermal expansion","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007443","","x-ray","0.71069","MoKα","","0.0502","0.028","","","0.0271","0.0301","","","","1.26","1.26","1.18","","","","has coordinates,has Fobs","217187","2020-10-21","18:00:00",""
"2108450","5.1473","0.0002","5.20878","0.00023","5.31657","0.00022","90","","99.2056","0.0033","90","","140.708","0.01","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.0369","","1.1","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108451","5.14204","0.00019","5.20869","0.00021","5.30989","0.00021","90","","99.1726","0.0033","90","","140.398","0.01","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.11471","","1.27","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108452","5.12418","0.00021","5.20803","0.00023","5.28293","0.00024","90","","99.048","0.004","90","","139.231","0.011","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.06266","","1.27","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108453","5.10541","0.00027","5.20827","0.00032","5.25387","0.00031","90","","98.868","0.005","90","","138.032","0.014","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.07094","","1.37","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108454","5.09098","0.00029","5.2093","0.00033","5.23197","0.00032","90","","98.706","0.005","90","","137.155","0.015","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.06231","","1.36","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108455","5.07006","0.00032","5.2095","0.0004","5.1975","0.0004","90","","98.441","0.006","90","","135.792","0.017","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.07915","","1.43","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108456","5.059","0.00033","5.2097","0.0004","5.1763","0.0004","90","","98.276","0.006","90","","135.005","0.017","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.09108","","1.52","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108457","21.246","0.005","4.2897","0.0009","9.5257","0.0012","90","","90","","90","","868.2","0.3","298","","298","","","","","","","","","4","P n m a","-P 2ac 2n","62","daliranite","","","- As2 Hg Pb S5 -","- As2 Hg Pb S5 -","- As8 Hg4 Pb4 S20 -","4","0.5","","Lanza, Arianna E.; Gemmi, Mauro; Bindi, Luca; Mugnaioli, Enrico; Paar, Werner H.","Daliranite, PbHgAs~2~S~5~: determination of the incommensurately modulated structure and revision of the chemical formula","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007340","","electron","0.0335","electron","","0.3222","0.2435","","","0.2946","0.3025","","","","16.27","16.27","13.93","","","","has coordinates,has Fobs","217346","2020-10-21","18:00:00",""
"2108458","21.246","0.005","4.2897","0.0009","9.5257","0.0012","90","","90","","90","","868.2","0.3","298","","298","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- As2 Hg Pb S5 -","- As2 Hg Pb S5 -","- As8 Hg4 Pb4 S20 -","4","0.5","","Lanza, Arianna E.; Gemmi, Mauro; Bindi, Luca; Mugnaioli, Enrico; Paar, Werner H.","Daliranite, PbHgAs~2~S~5~: determination of the incommensurately modulated structure and revision of the chemical formula","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007340","","electron","0.0335","electron","","0.3818","0.2715","","","0.2989","0.3097","","","","12.87","12.87","10.7","","","","has coordinates,has Fobs","217346","2020-10-21","18:00:00",""
"2108459","8.6793","0.0004","9.0674","0.0004","10.6085","0.0004","90","","90","","90","","834.87","0.06","100","1","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Hippuric Acid","Benzoylaminoethanoic acid","","- C9 H9 N O3 -","- C9 H9 N O3 -","- C36 H36 N4 O12 -","4","1","","Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood","Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007911","","","0.71073","MoKα","","0.0281","0.0281","","","0.0407","0.0425","","","","","","0.965","","","","has coordinates,has Fobs","217347","2020-10-21","18:00:00",""
"2108460","8.6793","0.0004","9.0674","0.0004","10.6085","0.0004","90","","90","","90","","834.87","0.06","100","1","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Hippuric Acid","Benzoylaminoethanoic acid","","- C9 H9 N O3 -","- C9 H9 N O3 -","- C36 H36 N4 O12 -","4","1","","Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood","Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007911","","","0.71073","MoKα","","0.0405","0.0405","","","0.1012","0.1013","","","","","","1.082","","","","has coordinates,has Fobs","217347","2020-10-21","18:00:00",""
"2108461","8.6793","0.0004","9.0674","0.0004","10.6085","0.0004","90","","90","","90","","834.87","0.06","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Hippuric Acid","Benzoylaminoethanoic acid","","- C9 H9 N O3 -","- C9 H9 N O3 -","- C36 H36 N4 O12 -","4","1","","Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood","Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007911","","","0.71073","MoKα","","0.0513","0.0363","","","0.0942","0.1067","","","","","","1.107","","","","has coordinates,has Fobs","217347","2020-10-21","18:00:00",""
"2108462","6.3704","0.0003","16.6534","0.0009","7.5759","0.0004","90","","93.9516","0.0016","90","","801.81","0.07","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","0.0741","0.0471","","","0.1319","0.1436","","","","2.25","2.25","1.96","","","","has coordinates,has Fobs","217348","2020-10-21","18:00:00",""
"2108463","6.3704","0.0003","16.6534","0.0009","7.5759","0.0004","90","","93.9516","0.0016","90","","801.81","0.07","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","0.0641","0.0372","","","0.1031","0.1167","","","","1.84","1.84","1.63","","","","has coordinates,has Fobs","217348","2020-10-21","18:00:00",""
"2108464","6.3704","0.0003","16.6534","0.0009","7.5759","0.0004","90","","93.9516","0.0016","90","","801.81","0.07","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","0.0585","0.0313","","","0.0673","0.0762","","","","2","2","1.73","","","","has coordinates,has Fobs","217348","2020-10-21","18:00:00",""
"2108465","7.3634","0.0008","17.5614","0.0018","19.3782","0.0019","68.688","0.003","83.981","0.003","87.9","0.003","2321.6","0.4","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C96 H108 N12 O36 -","12","6","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71075","MoKα","","0.0555","0.0411","","","0.1145","0.1247","","","","1.45","1.45","1.42","","","","has coordinates,has Fobs","217348","2020-10-21","18:00:00",""
"2108466","14.3673","0.0006","16.6534","0.0009","6.3704","0.0003","90","","148.261","0.007","90","","801.81","0.17","300","","300","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","217348","2020-10-21","18:00:00",""
"2108467","14.3673","0.0006","16.6534","0.0009","6.3704","0.0003","90","","148.261","0.007","90","","801.81","0.17","300","","300","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","217348","2020-10-21","18:00:00",""
"2108468","14.3673","0.0006","16.6534","0.0009","6.3704","0.0003","90","","148.261","0.007","90","","801.81","0.17","300","","300","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","217348","2020-10-21","18:00:00",""
"2108469","42.55","0.004","21.687","0.002","19.9952","0.0019","130.368","0.012","170.4","0.04","48.973","0.011","2321","10","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C96 H108 N12 O36 -","12","6","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71075","MoKα","","","","","","","","","","","","","","","","","has coordinates","217348","2020-10-21","18:00:00",""
"2108470","7.534","","11.15","","13.917","","90","","92.94","","90","","1167.55","","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N2 O -","- C15 H12 N2 O -","- C60 H48 N8 O4 -","4","1","","Kolb, Ute; Krysiak, Yaşar; Plana-Ruiz, Sergi","Automated electron diffraction tomography ‒ development and applications","Acta Crystallographica Section B","2019","75","4","463","474","10.1107/S2052520619006711","","","0.0197","electron","","0.4994","0.4385","","","0.8388","0.8689","","","","","","3.41","","","","has coordinates,has Fobs","217426","2020-10-21","18:00:00",""
"2108471","8.71353","0.00013","29.496","0.0006","17.6717","0.0002","90","","97.937","0.0014","90","","4498.37","0.13","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H24 N2 O7 S -","- C22 H24 N2 O7 S -","- C176 H192 N16 O56 S8 -","8","4","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0554","0.0448","","","0.1097","0.1187","","","","","","1.034","","","","has coordinates,has Fobs","218152","2020-10-21","18:00:00",""
"2108472","12.89179","0.00007","12.89179","0.00007","29.5087","0.0003","90","","90","","90","","4904.29","0.06","100.01","0.1","100.01","0.1","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25 H28 N2 O8.5 S -","- C25 H28 N2 O8.5 S -","- C200 H224 N16 O68 S8 -","8","1","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0473","0.0471","","","0.1321","0.1322","","","","","","1.082","","","","has coordinates,has disorder,has Fobs","218152","2020-10-21","18:00:00",""
"2108473","12.81222","0.00008","12.81222","0.00008","29.7274","0.0003","90","","90","","90","","4879.84","0.07","100","0.1","100","0.1","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25 H27 N3 O7.5 S -","- C25 H27 N3 O7.5 S -","- C200 H216 N24 O60 S8 -","8","1","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0581","0.0579","","","0.1596","0.1599","","","","","","1.068","","","","has coordinates,has disorder,has Fobs","218152","2020-10-21","18:00:00",""
"2108474","12.85808","0.00014","12.85808","0.00014","29.5715","0.0004","90","","90","","90","","4889.06","0.1","100.01","0.1","100.01","0.1","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C23.5 H25 N3 O7.5 S -","- C23.5 H27 N3 O7.5 S -","- C188 H216 N24 O60 S8 -","8","1","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0638","0.0629","","","0.1775","0.179","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","218152","2020-10-21","18:00:00",""
"2108475","12.88747","0.00007","12.88747","0.00007","29.5246","0.0003","90","","90","","90","","4903.65","0.06","100.01","0.1","100.01","0.1","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25 H28 N2 O8.5 S -","- C25 H28 N2 O8.5 S -","- C200 H224 N16 O68 S8 -","8","1","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0599","0.0596","","","0.1718","0.1722","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","218152","2020-10-21","18:00:00",""
"2108476","24.316","0.006","3.9011","0.001","25.297","0.007","90","","90","","90","","2399.7","1.1","296","2","296","2","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C16 H10 N2 -","- C16 H10 N2 -","- C128 H80 N16 -","8","2","","Sarma, Parishmita; Patir, Khemnath; Sarmah, Kashyap Kumar; Gogoi, Sonit Kumar; Thakuria, Ranjit; Das, Pranab Jyoti","Stimuli-responsive aggregation-induced fluorescence in a series of biphenyl-based Knoevenagel products: effects of substituent active methylene groups on π‒π interactions","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619009156","","","0.71073","MoKα","","0.1194","0.0769","","","0.1726","0.1961","","","","","","1.073","","","","has coordinates","218153","2020-10-21","18:00:00",""
"2108477","7.7437","0.0005","12.8797","0.0009","16.2007","0.0011","108.298","0.003","102.962","0.003","94.992","0.004","1473.21","0.18","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H15 N O2 -","- C18 H15 N O2 -","- C72 H60 N4 O8 -","4","2","","Sarma, Parishmita; Patir, Khemnath; Sarmah, Kashyap Kumar; Gogoi, Sonit Kumar; Thakuria, Ranjit; Das, Pranab Jyoti","Stimuli-responsive aggregation-induced fluorescence in a series of biphenyl-based Knoevenagel products: effects of substituent active methylene groups on π‒π interactions","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619009156","","","0.71073","MoKα","","0.0746","0.0492","","","0.1348","0.1629","","","","","","1.043","","","","has coordinates","218153","2020-10-21","18:00:00",""
"2108478","9.221","0.002","9.847","0.002","34.947","0.006","90","","90","","90","","3173.2","1.1","296","2","296","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C19 H16 O4 -","- C19 H16 O4 -","- C152 H128 O32 -","8","1","","Sarma, Parishmita; Patir, Khemnath; Sarmah, Kashyap Kumar; Gogoi, Sonit Kumar; Thakuria, Ranjit; Das, Pranab Jyoti","Stimuli-responsive aggregation-induced fluorescence in a series of biphenyl-based Knoevenagel products: effects of substituent active methylene groups on π‒π interactions","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619009156","","","0.71073","MoKα","","0.1394","0.0832","","","0.1754","0.2187","","","","","","1.101","","","","has coordinates","218153","2020-10-21","18:00:00",""
"2108479","10.5741","0.0002","13.5798","0.0003","16.6564","0.0004","107.731","0.001","98.269","0.001","106.98","0.001","2106.51","0.08","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","TPAP","","- C26 H20 Cl N3 O -","- C26 H20 Cl N3 O -","- C104 H80 Cl4 N12 O4 -","4","2","","Guo, Chunyang; Zhang, Qi; Zhu, Bingqing; Zhu, Bin; Zhou, Weiqun; Ren, Guobin; Mei, Xuefeng","Solvatochromism and mechanochromism observed in a triphenylamine derivative","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619007030","","","0.71073","MoKα","","0.0678","0.0441","","","0.1122","0.1295","","","","","","1.053","","","","has coordinates,has Fobs","218572","2020-10-21","18:00:00",""
"2108480","15.6975","0.0007","23.7324","0.0011","12.0002","0.0004","90","","102.451","0.002","90","","4365.4","0.3","170","2","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H20 Cl N3 O -","- C26 H20 Cl N3 O -","- C208 H160 Cl8 N24 O8 -","8","2","","Guo, Chunyang; Zhang, Qi; Zhu, Bingqing; Zhu, Bin; Zhou, Weiqun; Ren, Guobin; Mei, Xuefeng","Solvatochromism and mechanochromism observed in a triphenylamine derivative","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619007030","","","1.54178","CuKα","","0.0886","0.0461","","","0.0972","0.1153","","","","","","1.006","","","","has coordinates,has Fobs","218572","2020-10-21","18:00:00",""
"2108481","13.9849","0.0012","13.1957","0.0011","15.1425","0.0013","90","","109.763","0.001","90","","2629.8","0.4","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C26 H20 Eu N3 O7 S -","- C26 H20 Eu N3 O7 S -","- C104 H80 Eu4 N12 O28 S4 -","4","1","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0331","0.0244","","","0.0528","0.0565","","","","","","1.036","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108482","39.336","0.004","8.638","0.0009","25.594","0.003","90","","124.837","0.002","90","","7137.9","1.3","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C67 H58 Er4 N6 O30 S2 -","- C67 H58 Er4 N6 O30 S2 -","- C268 H232 Er16 N24 O120 S8 -","4","0.5","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0435","0.0312","","","0.0625","0.0668","","","","","","1.03","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108483","39.474","0.008","8.6567","0.0017","25.67","0.005","90","","124.895","0.002","90","","7195","2","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C67 H58 N6 O30 S2 Yb4 -","- C67 H58 N6 O30 S2 Yb4 -","- C268 H232 N24 O120 S8 Yb16 -","4","0.5","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0602","0.0372","","","0.0669","0.0739","","","","","","1.014","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108484","11.0175","0.0018","16.994","0.003","14.608","0.002","90","","106.227","0.003","90","","2626.1","0.7","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C58 H36 N6 O15 S2 Tb2 -","- C58 H36 N6 O15 S2 Tb2 -","- C116 H72 N12 O30 S4 Tb4 -","2","0.5","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0665","0.0401","","","0.0798","0.0909","","","","","","1.006","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108485","11.0067","0.0012","16.9842","0.0019","14.5971","0.0016","90","","106.203","0.002","90","","2620.4","0.5","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C58 H36 N6 O15 S2 Yb2 -","- C58 H36 N6 O15 S2 Yb2 -","- C116 H72 N12 O30 S4 Yb4 -","2","0.5","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0396","0.03","","","0.0678","0.0725","","","","","","1.019","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108486","9.1596","0.0009","13.4942","0.0013","20.727","0.002","90","","98.039","0.002","90","","2536.7","0.4","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H18 Eu N3 O7 S -","- C29 H18 Eu N3 O7 S -","- C116 H72 Eu4 N12 O28 S4 -","4","1","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0284","0.0229","","","0.0501","0.052","","","","","","1.118","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108487","9.119","0.001","13.463","0.0015","20.674","0.002","90","","97.756","0.002","90","","2514.9","0.5","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H18 N3 O7 S Tb -","- C29 H18 N3 O7 S Tb -","- C116 H72 N12 O28 S4 Tb4 -","4","1","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0271","0.022","","","0.0479","0.0501","","","","","","1.026","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108488","7.1402","0.0004","7.5689","0.0004","11.9955","0.0005","98.844","0.004","102.693","0.004","100.077","0.005","610.09","0.06","160","0.1","160","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C12 H14 N2 O5 -","- C12 H14 N2 O5 -","- C24 H28 N4 O10 -","2","1","","Zong, Shuyi; Wang, Jingkang; Wu, Hao; Liu, Qi; Hao, Yunhui; Huang, Xin; Wu, Dehui; Zhou, Guanchen; Hao, Hongxun","Insight into the role of pre-assembly and desolvation in crystal nucleation: a case of <i>p</i>-nitrobenzoic acid","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619009478","","x-ray","1.54184","CuKα","","0.0499","0.041","","","0.1123","0.1271","","","","","","1.131","","","","has coordinates,has Fobs","218574","2020-10-21","18:00:00",""
"2108489","16.8913","0.0004","5.6406","0.0001","8.3591","0.0003","90","","93.919","0.003","90","","794.57","0.04","293","","293","","","","","","","","","5","C 1 2 1","C 2y","5","","","","- Ca Cu6 O18 P4 Rb2 -","- Ca Cu6 O18 P4 Rb2 -","- Ca2 Cu12 O36 P8 Rb4 -","2","0.5","RA5054","Aksenov, Sergey M.; Borovikova, Elena Yu.; Mironov, Vladimir S.; Yamnova, Natalia A.; Volkov, Anatoly S.; Ksenofontov, Dmitry A.; Gurbanova, Olga A.; Dimitrova, Olga V.; Deyneko, Dina V.; Zvereva, Elena A.; Maximova, Olga V.; Krivovichev, Sergey V.; Burns, Peter C.; Vasiliev, Alexander N.","Rb~2~CaCu~6~(PO~4~)~4~O~2~, a novel oxophosphate with a shchurovskyite-type topology: synthesis, structure, magnetic properties and crystal chemistry of rubidium copper phosphates","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619008527","","x-ray","0.71069","MoKα","","0.0764","0.0502","","","0.0452","0.05","","","","1","1","0.97","","","","has coordinates,has Fobs","218857","2020-10-21","18:00:00",""
"2108490","4.8281","0.001","8.5805","0.0013","15.436","0.002","96.79","0.013","95.002","0.015","91.404","0.015","632.18","0.18","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H12 N2 O2 -","- C16 H12 N2 O2 -","- C32 H24 N4 O4 -","2","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1206","0.0679","","","0.1545","0.1838","","","","","","1.001","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108491","4.8956","0.0007","9.6425","0.0015","14.958","0.002","103.662","0.013","94.58","0.012","98.382","0.012","673.98","0.18","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C17 H14 N2 O2 -","- C17 H14 N2 O2 -","- C34 H28 N4 O4 -","2","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1648","0.0803","","","0.1662","0.2107","","","","","","0.917","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108492","4.6371","0.0013","8.957","0.003","15.788","0.006","99.88","0.03","96.61","0.03","93.21","0.03","639.8","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H11 F N2 O2 -","- C16 H11 F N2 O2 -","- C32 H22 F2 N4 O4 -","2","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.2457","0.0766","","","0.1567","0.1853","","","","","","0.68","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108493","4.6995","0.0014","30.579","0.008","8.853","0.003","90","","92.7","0.02","90","","1270.8","0.7","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 F N2 O2 -","- C16 H11 F N2 O2 -","- C64 H44 F4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1908","0.0706","","","0.1267","0.1674","","","","","","0.896","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108494","4.3746","0.0009","30.823","0.005","9.855","0.003","90","","93.225","0.017","90","","1326.7","0.5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 Cl N2 O2 -","- C16 H11 Cl N2 O2 -","- C64 H44 Cl4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1529","0.073","","","0.1607","0.1972","","","","","","0.949","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108495","4.1661","0.0002","31.0277","0.0016","10.4434","0.0006","90","","92.933","0.004","90","","1348.19","0.12","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 Br N2 O2 -","- C16 H11 Br N2 O2 -","- C64 H44 Br4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.0524","0.0418","","","0.1108","0.1193","","","","","","1.066","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108496","6.9397","0.0005","10.2611","0.0008","20.7644","0.0012","90","","96.919","0.007","90","","1467.84","0.18","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 Br N2 O2 -","- C16 H11 Br N2 O2 -","- C64 H44 Br4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1517","0.0998","","","0.277","0.3255","","","","","","1.057","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108497","6.9395","0.0002","10.2583","0.0004","20.7605","0.0006","90","","96.931","0.003","90","","1467.09","0.08","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 I N2 O2 -","- C16 H11 I N2 O2 -","- C64 H44 I4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.0551","0.0402","","","0.1095","0.1216","","","","","","1.187","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108498","6.9921","0.0013","10.1424","0.0015","20.862","0.003","90","","99.57","0.016","90","","1458.9","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H14 N2 O3 -","- C17 H14 N2 O3 -","- C68 H56 N8 O12 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1251","0.0674","","","0.1687","0.2061","","","","","","0.999","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108499","23.0502","0.0006","6.7836","0.0002","25.4596","0.0007","90","","114.262","0.001","90","","3629.33","0.18","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Bendamustine Hydrochloride","y-[l-methyl-5-bis-([3-chloroethyl)-aminobenzimidazolo-(2)]-butyryl chloride","","- C16 H22 Cl3 N3 O2 -","- C16 H22 Cl3 N3 O2 -","- C128 H176 Cl24 N24 O16 -","8","1","BM5115","Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto","Polymorphic forms of bendamustine hydrochloride: crystal structure, thermal properties and stability at ambient conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010837","","","0.71073","MoKα","","0.0672","0.0436","","","0.1004","0.1117","","","","","","1.028","","","","has coordinates,has Fobs","220586","2020-10-21","18:00:00",""
"2108500","4.649","0.0006","47.213","0.005","8.9051","0.001","90","","96.222","0.007","90","","1943.1","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Bendamustine Hydrochloride Monohydrate","y-[l-methyl-5-bis-([3-chloroethyl)-aminobenzimidazolo-(2)]-butyryl chloride, hydrate","","- C16 H24 Cl3 N3 O3 -","- C16 H24 Cl3 N3 O3 -","- C64 H96 Cl12 N12 O12 -","4","1","BM5115","Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto","Polymorphic forms of bendamustine hydrochloride: crystal structure, thermal properties and stability at ambient conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010837","","","0.71073","MoKα","","0.1493","0.0814","","","0.14","0.1572","","","","","","1.097","","","","has coordinates,has Fobs","220586","2020-10-21","18:00:00",""
"2108501","4.722","0.004","45.671","0.019","8.798","0.007","90","","97.66","0.06","90","","1880","2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Bendamustine Hydrochloride","y-[l-methyl-5-bis-([3-chloroethyl)-aminobenzimidazolo-(2)]-butyryl chloride","","- C16 H22 Cl3 N3 O2 -","- C16 H22 Cl3 N3 O2 -","- C64 H88 Cl12 N12 O8 -","4","1","BM5115","Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto","Polymorphic forms of bendamustine hydrochloride: crystal structure, thermal properties and stability at ambient conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010837","","","0.71073","MoKα","","0.1993","0.1714","","","0.3678","0.3791","","","","","","1.236","","","","has coordinates,has Fobs","220586","2020-10-21","18:00:00",""
"2108502","9.5177","0.0001","9.5177","0.0001","7.538","0.001","90","","90","","120","","591.36","0.08","90","","90","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0183","0.0183","","","0.0454","0.0454","","","","0.98","0.98","0.98","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108503","9.5245","0.0001","9.5245","0.0001","7.5481","0.0001","90","","90","","120","","592.997","0.012","293","0.1","293","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0124","0.0124","","","0.0246","0.0246","","","","0.99","0.99","0.99","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108504","9.5291","0.0001","9.5291","0.0001","7.5601","0.0001","90","","90","","120","","594.514","0.012","350","0.1","350","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0209","0.0209","","","0.0524","0.0524","","","","1.01","1.01","1.01","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108505","9.5301","0.0002","9.5301","0.0002","7.5615","0.0001","90","","90","","120","","594.749","0.019","360","0.1","360","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0138","0.0138","","","0.03","0.03","","","","1.04","1.04","1.04","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108506","9.5351","0.0001","9.5351","0.0001","7.5633","0.0001","90","","90","","120","","595.515","0.012","364.8","0.6","365","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.02","0.02","","","0.0499","0.0499","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108507","9.5349","0.0002","9.5349","0.0002","7.5641","0.0001","90","","90","","120","","595.553","0.019","370","0.1","370","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0155","0.0155","","","0.039","0.039","","","","0.99","0.99","0.99","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108508","9.5359","0.0002","9.5359","0.0002","7.5659","0.0002","90","","90","","120","","595.82","0.02","379.99","0.1","380","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0208","0.0208","","","0.055","0.055","","","","1","1","1","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108509","9.5364","0.0002","9.5364","0.0002","7.5677","0.0002","90","","90","","120","","596.02","0.02","389.99","0.1","390","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0211","0.0211","","","0.0578","0.0578","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108510","9.5394","0.0002","9.5394","0.0002","7.5693","0.0001","90","","90","","120","","596.525","0.019","500","0.1","500","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0231","0.0231","","","0.0637","0.0637","","","","0.99","0.99","0.99","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108511","6.8785","0.0001","8.6396","0.0001","12.8573","0.0002","90","","94.351","0.001","90","","761.875","0.018","90","2","90","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Metronidazole","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C24 H36 N12 O12 -","4","1","","Kalaiarasi, Chinnasamy; Christy, George; Gonnade, Rajesh G.; Hathwar, Venkatesha R.; Kumaradhas, Poomani","Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619011272","","x-ray","0.71073","MoKα","","0.0371","0.0319","","","0.0927","0.0963","","","","","","1.045","","","","has coordinates,has Fobs","220588","2020-10-21","18:00:00",""
"2108512","7.2015","0.0001","12.2326","0.0001","21.3487","0.0003","90","","90","","90","","1880.67","0.04","297.56","0.16","297.56","0.16","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H23 N O4 -","- C21 H23 N O4 -","- C84 H92 N4 O16 -","4","1","","Lee, Min-Jeong; Aitipamula, Srinivasulu; Choi, Guang J.; Chow, Pui Shan","Agomelatine‒hydroquinone (1:1) cocrystal: novel polymorphs and their thermodynamic relationship","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619011739","","x-ray","1.54184","CuKα","","0.0472","0.046","","","0.1212","0.1234","","","","","","1.049","","","","has coordinates,has Fobs","223447","2020-10-21","18:00:00",""
"2108513","7.333","0.0001","29.3095","0.0004","8.8046","0.0001","90","","94.748","0.001","90","","1885.85","0.04","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Polymorph of Agometaline-hydroquinone (1:1) cocrystal","","- C21 H23 N O4 -","- C21 H23 N O4 -","- C84 H92 N4 O16 -","4","2","","Lee, Min-Jeong; Aitipamula, Srinivasulu; Choi, Guang J.; Chow, Pui Shan","Agomelatine‒hydroquinone (1:1) cocrystal: novel polymorphs and their thermodynamic relationship","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619011739","","x-ray","1.54184","CuKα","","0.0519","0.0485","","","0.1281","0.1331","","","","","","1.056","","","","has coordinates,has Fobs","223447","2020-10-21","18:00:00",""
"2108514","21.3047","0.0016","3.7345","0.0002","35.1825","0.0019","90","","93.364","0.006","90","","2794.4","0.3","100","0.1","100","0.1","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- C18 H12 N6 -","- C18 H12 N6 -","- C144 H96 N48 -","8","1","","Yuan, Liangqian; Xing, Mengyao; Pan, Fangfang","Polymorphs of 2,4,6-tris(4-pyridyl)-1,3,5-triazine and their mechanical properties","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012514","","x-ray","0.71073","MoKα","","0.0989","0.0605","","","0.1433","0.1613","","","","","","1.036","","","","has coordinates,has Fobs","280060","2022-12-29","10:53:48",""
"2108515","8.5689","0.0003","6.4113","0.0002","8.8248","0.0004","90","","110.2","0.004","90","","455","0.03","295","1","295","1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C7 H9 Br N2 O2 -","- C7 H9 Br N2 O2 -","- C14 H18 Br2 N4 O4 -","2","0.5","AW5028","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0277","0.0243","","","0.0569","0.0584","","","","","","1.062","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108516","6.5954","0.0002","8.7764","0.0002","8.8564","0.0003","72.14","0.002","84.002","0.002","81.83","0.002","481.98","0.03","295","1","295","1","","","","","","","","5","P -1","-P 1","2","","","","- C7 H9 I N2 O2 -","- C7 H9 I N2 O2 -","- C14 H18 I2 N4 O4 -","2","1","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0253","0.0221","","","0.0483","0.0495","","","","","","1.079","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108517","8.1234","0.0003","6.6252","0.0002","8.5799","0.0003","90","","98.712","0.003","90","","456.44","0.03","295","1","295","1","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C7 H9 N3 O5 -","- C7 H9 N3 O5 -","- C14 H18 N6 O10 -","2","0.5","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0502","0.041","","","0.1105","0.1186","","","","","","1.09","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108518","7.9756","0.0001","7.9803","0.0001","28.2986","0.0003","84.468","0.001","84.229","0.001","89.897","0.001","1783.61","0.04","295","1","295","1","","","","","","","","5","P -1","-P 1","2","","","","- C7 H9 Cl N2 O2 -","- C7 H9 Cl N2 O2 -","- C56 H72 Cl8 N16 O16 -","8","4","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0581","0.052","","","0.1346","0.1383","","","","","","1.13","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108519","12.8927","0.0002","4.97471","0.0001","31.5518","0.0007","90","","90","","90","","2023.65","0.07","295","1","295","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C7 H10 N2 O6 S -","- C7 H10 N2 O6 S -","- C56 H80 N16 O48 S8 -","8","2","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0535","0.0443","","","0.1138","0.1204","","","","","","1.059","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108520","11.2876","0.0003","13.9536","0.0003","17.5279","0.0005","90","","96.808","0.003","90","","2741.23","0.12","295","0.1","295","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H10 I3 N2 O2.5 -","- C7 H10 I3 N2 O2.5 -","- C56 H80 I24 N16 O20 -","8","2","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0684","0.0377","","","0.0602","0.0695","","","","","","1.043","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:44",""
"2108521","8.1905","0.0012","8.1905","0.0012","7.099","0.0014","90","","90","","120","","412.43","0.12","100","2","100","2","","","","","","","","5","P 3","P 3","143","hodgesmithite","","","- Cu6 H16 O21 S2 Zn -","- Cu6.76 H10 O21 S2 -","- Cu6.76 H10 O21 S2 -","1","0.333333","","Elliott, Peter","Hodgesmithite, (Cu,Zn)~6~Zn(SO~4~)~2~(OH)~10~·3H~2~O, a new copper zinc sulfate mineral with a unique, decorated, interrupted-sheet structure","Acta Crystallographica Section B","2019","75","6","","","10.1107/S205252061901343X","","","0.71073","MoKα","","0.0275","0.0272","","","0.0792","0.0797","","","","","","0.759","","","","has coordinates,has Fobs","227861","2020-10-21","18:00:00",""
"2108522","16.638","0.0004","12.0355","0.0003","15.4979","0.0004","90","","107.668","0.001","90","","2957.02","0.13","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H40 Cl N5 O7 S -","- C24 H40 Cl N5 O7 S -","- C96 H160 Cl4 N20 O28 S4 -","4","1","LO5057","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","1.54178","CuKα","","0.0628","0.0519","","","0.1463","0.1564","","","","","","1.031","","","","has coordinates,has Fobs","227862","2020-10-21","18:00:00",""
"2108523","8.0881","0.0004","11.276","0.0007","16.2993","0.0011","98.21","0.005","95.377","0.005","101.106","0.005","1432.44","0.15","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C23 H37 Cl N4 O6 S2 -","- C23 H37 Cl N4 O6 S2 -","- C46 H74 Cl2 N8 O12 S4 -","2","1","","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","1.54184","CuKα","","0.0713","0.0546","","","0.1456","0.1626","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","227862","2020-10-21","18:00:00",""
"2108524","10.4385","0.0011","10.7052","0.0011","14.2725","0.0014","90.444","0.002","95.087","0.003","113.92","0.002","1450.5","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C23 H37 Cl N4 O6 S2 -","- C23 H37 Cl N4 O6 S2 -","- C46 H74 Cl2 N8 O12 S4 -","2","1","","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","0.71073","MoKα","","0.0834","0.0558","","","0.1481","0.1656","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","227862","2020-10-21","18:00:00",""
"2108525","16.508","0.001","11.873","0.001","15.442","0.001","90","","103.917","0.001","90","","2937.8","0.4","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H39 Cl N4 O7 S2 -","- C23 H39 Cl N4 O7 S2 -","- C92 H156 Cl4 N16 O28 S8 -","4","1","","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","0.71073","MoKα","","0.0839","0.0472","","","0.1118","0.1276","","","","","","1.02","","","","has coordinates,has Fobs","227862","2020-10-21","18:00:00",""
"2108526","11.55","0.0013","15.6355","0.0016","18.5836","0.0019","93.782","0.004","99.353","0.004","105.965","0.004","3161.9","0.6","301","2","301","2","","","","","","","","6","P -1","-P 1","2","","","","- C50 H82 Cl2 N8 O14 S4 -","- C50 H82 Cl2 N8 O14 S4 -","- C100 H164 Cl4 N16 O28 S8 -","2","1","","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","0.71073","MoKα","","0.1369","0.0882","","","0.2047","0.2402","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","227862","2020-10-21","18:00:00",""
"2108527","10.0612","0.0005","14.6933","0.0006","14.3275","0.0009","72.2555","0.0005","71.6334","0.0005","87.9619","0.0004","1910.25","0.17","293","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C40 H36 N2 S5 Si2 -","- C40 H28 N2 S5 Si2 -","- C80 H56 N4 S10 Si4 -","2","1","","Postnikov, Valery A.; Sorokina, Nataliya I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Grebenev, Vadim V.; Voloshin, Alexey E.; Borshchev, Oleg V.; Skorotetcky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergei A.","Highly luminescent crystals of a novel linear π-conjugated thiophene‒phenylene co-oligomer with a benzothiadiazole fragment","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012484","","x-ray","0.71073","MoKα","","0.3198","0.05","","","0.0454","0.0806","","","","1.63","1.63","1.26","","","","has coordinates,has Fobs","227863","2020-10-21","18:00:00",""
"2108528","9.805","0.001","14.4191","0.0007","14.4368","0.0009","72.3867","0.0005","72.9136","0.0005","87.8897","0.0004","1856.5","0.2","85.02","0.1","85.02","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C40 H36 N2 S5 Si2 -","- C40 H36 N2 S5 Si2 -","- C80 H72 N4 S10 Si4 -","2","1","","Postnikov, Valery A.; Sorokina, Nataliya I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Grebenev, Vadim V.; Voloshin, Alexey E.; Borshchev, Oleg V.; Skorotetcky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergei A.","Highly luminescent crystals of a novel linear π-conjugated thiophene‒phenylene co-oligomer with a benzothiadiazole fragment","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012484","","x-ray","0.71073","MoKα","","0.1658","0.0587","","","0.048","0.064","","","","1.49","1.49","1.24","","","","has coordinates,has Fobs","227863","2020-10-21","18:00:00",""
"2108529","11.1292","0.0009","18.8549","0.0014","19.3898","0.0014","90","","99.51","0.002","90","","4012.8","0.5","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C39 H31.4 Cu2 N5 O12.7 S2 -","- C39 H31.4 Cu2 N5 O12.7 S2 -","- C156 H125.6 Cu8 N20 O50.8 S8 -","4","1","UM5032","Zhang, Shunlin; Gao, Sheng; Wang, Xin; He, Xin; Zhao, Jing; Zhu, Dunru","Two topologically different 3D Cu^II^ metal‒organic frameworks assembled from the same ligands: control of reaction conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013209","","","0.71073","MoKα","","0.0485","0.0383","","","0.0966","0.102","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","227864","2020-10-21","18:00:00",""
"2108530","11.123","0.007","23.956","0.015","16.026","0.01","90","","107.374","0.009","90","","4075","4","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C38 H37 Cu2 N5 O14 S2 -","- C38 H37 Cu2 N5 O14 S2 -","- C152 H148 Cu8 N20 O56 S8 -","4","1","","Zhang, Shunlin; Gao, Sheng; Wang, Xin; He, Xin; Zhao, Jing; Zhu, Dunru","Two topologically different 3D Cu^II^ metal‒organic frameworks assembled from the same ligands: control of reaction conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013209","","","0.71073","MoKα","","0.1137","0.0612","","","0.1435","0.1663","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","227864","2020-10-21","18:00:00",""
"2108539","10.3279","0.0002","10.434","0.0002","14.3794","0.0002","93.4888","0.0012","107.321","0.0014","109.663","0.0014","1370.49","0.05","293","","295","3","","","","","","","","6","P -1","-P 1","2","","","","- Al9.12 Ca5.98 Fe30.7 Mg5.34 O72 Si0.86 -","- Al9.107 Ca5.986 Fe30.693 Mg5.332 O72 Si0.86 -","- Al9.107 Ca5.986 Fe30.693 Mg5.332 O72 Si0.86 -","1","0.5","","Kahlenberg, Volker; Krüger, Hannes; Goettgens, Valerie Sue","Structural elucidation of triclinic and monoclinic SFCA-III ‒ killing two birds with one stone","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619014380","","x-ray","0.72931","","","0.0441","0.037","","","0.0543","0.0564","","","","1.82","1.82","1.58","","","","has coordinates,has Fobs","231194","2020-10-21","18:00:00",""
"2108540","10.3277","0.0002","27.0134","0.0004","10.4344","0.0002","90","","109.668","0.002","90","","2741.22","0.09","293","","295","3","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- Al18.241 Ca11.96 Fe61.4 Mg10.68 O144 Si1.72 -","- Al18.24 Ca11.96 Fe61.388 Mg10.676 O144 Si1.72 -","- Al18.24 Ca11.96 Fe61.388 Mg10.676 O144 Si1.72 -","1","0.25","","Kahlenberg, Volker; Krüger, Hannes; Goettgens, Valerie Sue","Structural elucidation of triclinic and monoclinic SFCA-III ‒ killing two birds with one stone","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619014380","","x-ray","0.72931","","","0.0441","0.037","","","0.0543","0.0564","","","","1.82","1.82","1.58","","","","has coordinates","231194","2020-10-21","18:00:00",""
"2108541","6.7036","0.0004","7.426","0.0004","10.1296","0.0007","90","","107.469","0.006","90","","481","0.05","100","1","100","1","","","","","","","","6","P 1 n 1","P -2yac","7","","","","- F7 H12 N5 O Ru Si -","- F7 H12 N5 O Ru Si -","- F14 H24 N10 O2 Ru2 Si2 -","2","1","","Mikhailov, Artem; Vuković, Vedran; Kijatkin, Christian; Wenger, Emmanuel; Imlau, Mirco; Woike, Theo; Kostin, Gennadiy; Schaniel, Dominik","Combining photoinduced linkage isomerism and nonlinear optical properties in ruthenium nitrosyl complexes","Acta Crystallographica Section B","2019","75","6","","","10.1107/S205252061901357X","","x-ray","0.71073","MoKα","","0.0237","0.022","","","0.0472","0.0488","","","","","","1.0232","","","","has coordinates,has Fobs","231195","2020-10-21","18:00:00",""
"2108542","9.331","0.0001","9.331","0.0001","9.331","0.0001","90","","90","","90","","812.427","0.015","296","2","296","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","ammonium tantalum oxide fluoride","","","- F6 H12 N3 O Ta -","- F6.9984 H11.9976 N3 Ta -","- F27.9936 H47.9904 N12 Ta4 -","4","0.0208333","","Udovenko, Anatoly A.; Laptash, Natalia M.","Ammonium tantalum oxide fluorides: new features of dynamic disorder","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013994","","","0.71073","MoKα","","0.0059","0.0059","","","0.0139","0.0139","","","","","","1.167","","","","has coordinates,has Fobs","231196","2020-10-21","18:00:00",""
"2108543","8.5414","0.0001","8.5414","0.0001","41.4381","0.0004","90","","90","","120","","2618.11","0.05","296","2","296","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","ammonium tantalum oxide fluoride","","","- F7.66 H12 N3 O0.17 Ta -","- F15.676 H3 N6 Ta1.998 -","- F94.0557 H18 N36 Ta11.988 -","6","0.166667","","Udovenko, Anatoly A.; Laptash, Natalia M.","Ammonium tantalum oxide fluorides: new features of dynamic disorder","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013994","","","0.71073","MoKα","","0.0365","0.0345","","","0.1004","0.1014","","","","","","1.188","","","","has coordinates,has Fobs","231196","2020-10-21","18:00:00",""
"2108544","11.5018","0.0001","8.5736","0.0001","33.4597","0.0004","90","","90","","90","","3299.52","0.06","296","2","296","2","","","","","","","","5","P n m a","-P 2ac 2n","62","ammonium tantalum oxide fluoride","","","- F7.5 H11 N2.75 O0.125 Ta -","- F30.5146 N11 Ta4.001 -","- F122.058 N44 Ta16.004 -","4","0.5","","Udovenko, Anatoly A.; Laptash, Natalia M.","Ammonium tantalum oxide fluorides: new features of dynamic disorder","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013994","","","0.71073","MoKα","","0.0402","0.0331","","","0.0857","0.0901","","","","","","1.097","","","","has coordinates,has Fobs","231196","2020-10-21","18:00:00",""
"2108545","35.0618","0.0009","8.5377","0.0002","22.7987","0.0005","90","","108.991","0.001","90","","6453.3","0.3","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","ammonium tantalum oxide fluoride","","","- F7.5 H11 N2.75 O0.125 Ta -","- F61.0204 N22 Ta8 -","- F244.082 N88 Ta32 -","4","1","","Udovenko, Anatoly A.; Laptash, Natalia M.","Ammonium tantalum oxide fluorides: new features of dynamic disorder","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013994","","","0.71073","MoKα","","0.0425","0.037","","","0.0831","0.0856","","","","","","1.038","","","","has coordinates,has Fobs","231196","2020-10-21","18:00:00",""
"2108546","5.8613","0.0002","5.8613","0.0002","10.5817","0.0003","90","","90","","90","","363.53","0.02","120","2","120","2","","","","","","","","4","P 4/n m m :2","-P 4a 2a","129","ammonium heptafluorotantalate","ammonium heptafluorotantalate","","- F7 H8 N2 Ta -","- F7 H5 N2 Ta -","- F14 H10 N4 Ta2 -","2","0.125","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0122","0.0122","","","0.0307","0.0307","","","","","","1.046","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2108547","8.2419","0.0005","8.2749","0.0005","10.5694","0.0007","90","","90","","90","","720.84","0.08","123","2","123","2","","","","","","","","3","C m m a","-C 2a 2","67","rubidium heptafluorotantalate","rubidium heptafluorotantalate","","- F7 Rb2 Ta -","- F7 Rb2 Ta -","- F28 Rb8 Ta4 -","4","0.25","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0237","0.0222","","","0.059","0.0597","","","","","","1.147","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2108548","5.9118","0.0003","5.9118","0.0003","10.6173","0.001","90","","90","","90","","371.07","0.04","297","2","297","2","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","rubidium heptafluorotantalate","rubidium heptafluorotantalate","","- F7 Rb2 Ta -","- F7 Rb2 Ta -","- F14 Rb4 Ta2 -","2","0.125","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0294","0.0227","","","0.0529","0.0576","","","","","","1.177","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2108549","9.1842","0.0002","9.1842","0.0002","9.1842","0.0002","90","","90","","90","","774.68","0.03","293","2","293","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","rubidium tantalum oxide fluoride","","","- F6 O Rb3 Ta -","- F6.9984 Rb2.947 Ta1.002 -","- F27.9936 Rb11.788 Ta4.008 -","4","0.0208333","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0096","0.0096","","","0.0204","0.0204","","","","","","1.058","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2108550","12.1601","0.0003","17.2511","0.0003","6.7758","0.0002","90","","100.715","0.002","90","","1396.61","0.06","244.9","0.2","244.9","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C5 H15 Fe N2 O12 S2 -","- C5 H15 Fe N2 O12 S2 -","- C20 H60 Fe4 N8 O48 S8 -","4","0.5","","Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam","The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013155","","x-ray","0.71073","MoKα","","0.0604","0.0328","","","0.079","0.0887","","","","1.68","1.68","1.34","","","","has coordinates,has Fobs","231198","2020-10-21","18:00:00",""
"2108551","12.175","0.011","17.217","0.005","6.769","0.002","90","","100.87","0.04","90","","1393.4","1.4","194.9","0.2","194.9","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C5 H15 Fe N2 O12 S2 -","- C5 H15 Fe N2 O12 S2 -","- C20 H60 Fe4 N8 O48 S8 -","4","0.5","","Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam","The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013155","","x-ray","0.71073","MoKα","","0.0475","0.0307","","","0.07","0.0747","","","","2.28","2.28","2.01","","","","has coordinates,has Fobs","231198","2020-10-21","18:00:00",""
"2108552","10.516","0.004","11.873","0.004","13.099","0.004","65.34","0.03","77.51","0.03","68.73","0.03","1381","0.9","80","2","80","2","","","","","","","","6","P -1","-P 1","2","","","","- C5 H15 Fe N2 O12 S2 -","- C5 H15 Fe N2 O12 S2 -","- C20 H60 Fe4 N8 O48 S8 -","4","2","","Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam","The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013155","","","0.71073","MoKα","","0.0371","0.0268","","","0.0746","0.0772","","","","","","0.984","","","","has coordinates,has Fobs","231198","2020-10-21","18:00:00",""
"2108553","13.4002","0.0003","7.4869","0.0002","14.5329","0.0003","90","","90.059","0.002","90","","1458.03","0.06","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","Caesium borophosphate hydroxide","Caesium Borodiphosphate Dihydroxide","","- B Cs H2 O8 P2 -","- B Cs H2 O8 P2 -","- B8 Cs8 H16 O64 P16 -","8","1","JE5022","Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander","Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013763","","","0.71073","MoKα","","0.0434","0.0344","","","0.0653","0.0684","","","","","","1.133","","","","has coordinates,has Fobs","232449","2020-10-21","18:00:00",""
"2108554","9.6292","0.0003","9.6292","0.0003","15.8051","0.0005","90","","90","","120","","1269.14","0.07","293","2","293","2","","","","","","","","6","P 61 2 2","P 61 2 (0 0 5)","178","Caesium manganese borophosphate hydrate","Caesium Diaquamanganese (II,III) Borodiphosphate Hydrate","","- B Cs0.51 H4.9 Mn1.17 O10.45 P2 -","- B Cs0.516 H4 Mn1.166 O10.45 P2 -","- B6 Cs3.096 H24 Mn6.996 O62.7 P12 -","6","0.5","","Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander","Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013763","","","0.71073","MoKα","","0.0699","0.0614","","","0.096","0.0987","","","","","","1.264","","","","has coordinates,has Fobs","232449","2020-10-21","18:00:00",""
"2108555","9.1494","0.0003","8.6991","0.0002","9.6413","0.0003","90","","100.141","0.002","90","","755.38","0.04","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Caesium manganese borophosphate hydroxide","Caesium manganese (III) Borodiphosphate Hydroxide","","- B Cs H Mn O9 P2 -","- B Cs H Mn O9 P2 -","- B4 Cs4 H4 Mn4 O36 P8 -","4","1","","Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander","Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013763","","","0.71073","MoKα","","0.0353","0.0294","","","0.0532","0.0551","","","","","","1.161","","","","has coordinates,has Fobs","232449","2020-10-21","18:00:00",""
"2108556","8.0448","0.0011","9.9408","0.0014","17.371","0.003","104.203","0.002","90.628","0.003","91.751","0.004","1345.9","0.4","220","","220","","","","","","","","","4","P -1","-P 1","2","","","","- C64 H60 N6 O6 -","- C64 H60 N6 O6 -","- C64 H60 N6 O6 -","1","0.5","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.0963","0.0656","","","0.1931","0.2223","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108557","8.9669","0.0016","36.365","0.006","9.6042","0.0019","90","","94.898","0.006","90","","3120.3","1","230","","230","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C38 H32 N4 O3 -","- C38 H32 N4 O3 -","- C152 H128 N16 O12 -","4","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1427","0.0584","","","0.1367","0.1737","","","","","","1.01","","","","has coordinates,has Fobs","232453","2020-10-21","18:00:00",""
"2108558","9.718","0.003","12.072","0.004","15.426","0.005","72.697","0.004","72.681","0.005","67.465","0.006","1560.9","0.9","220","","220","","","","","","","","","4","P -1","-P 1","2","","","","- C38 H32 N4 O3 -","- C38 H32 N4 O3 -","- C76 H64 N8 O6 -","2","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1272","0.0758","","","0.2224","0.2831","","","","","","0.985","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108559","24.4184","0.0016","6.5303","0.0004","12.7495","0.0008","90","","90.172","0.004","90","","2033","0.2","230","","230","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H22 N2 O3 -","- C26 H22 N2 O3 -","- C104 H88 N8 O12 -","4","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.0773","0.0468","","","0.1062","0.1207","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108560","12.215","0.003","15.89","0.004","17.769","0.005","114.901","0.006","92.443","0.007","111.284","0.006","2835.9","1.3","220","","220","","","","","","","","","4","P -1","-P 1","2","","","","- C67 H60 N6 O7 -","- C67 H60 N6 O7 -","- C134 H120 N12 O14 -","2","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1294","0.0616","","","0.1623","0.2094","","","","","","0.963","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108561","11.765","0.003","11.892","0.003","12.314","0.003","95.213","0.007","111.706","0.006","114.134","0.006","1400","0.6","220","","220","","","","","","","","","4","P -1","-P 1","2","","","","- C33 H31 N3 O4 -","- C33 H31 N3 O4 -","- C66 H62 N6 O8 -","2","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1343","0.0636","","","0.1669","0.2188","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108562","17.606","0.006","7.969","0.003","42.568","0.014","90","","97.006","0.007","90","","5928","4","220","","220","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C34 H28 N8 O3 -","- C34 H28 N8 O3 -","- C272 H224 N64 O24 -","8","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1538","0.0732","","","0.1894","0.2413","","","","","","1.018","","","","has coordinates,has Fobs","232453","2020-10-21","18:00:00",""
"2108563","11.351","0.003","16.259","0.006","9.589","0.003","90","","107.41","0.03","90","","1688.6","1","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 Cl2 N2 O -","- C18 H14 Cl2 N2 O -","- C72 H56 Cl8 N8 O4 -","4","1","XK5059","Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime","Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013271","","","0.71073","MoKα","","0.1764","0.0757","","","0.1851","0.2316","","","","","","1.056","","","","has coordinates,has Fobs","242979","2020-10-21","18:00:00",""
"2108564","11.984","0.003","9.537","0.002","26.808","0.007","90","","90","","90","","3063.9","1.3","298","2","298","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C18 H14 F2 N2 O -","- C18 H14 F2 N2 O -","- C144 H112 F16 N16 O8 -","8","1","","Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime","Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013271","","","0.71073","MoKα","","0.1282","0.0623","","","0.1498","0.183","","","","","","1.05","","","","has coordinates,has Fobs","242979","2020-10-21","18:00:00",""
"2108565","4.4932","0.0005","10.9707","0.0011","18.786","0.002","76.483","0.009","83.305","0.009","78.976","0.009","881.25","0.17","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H12 Cl4 N2 O -","- C18 H12 Cl4 N2 O -","- C36 H24 Cl8 N4 O2 -","2","1","","Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime","Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013271","","","0.71073","MoKα","","0.0728","0.0518","","","0.1256","0.1416","","","","","","1.037","","","","has coordinates,has Fobs","242979","2020-10-21","18:00:00",""
"2108566","18.6212","0.0001","28.4622","0.0002","29.1642","0.0002","90","","93.4511","0.0006","90","","15429","0.17","95","","95","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Sodium Saccharinate 1.875-Hydrate","Sodium Saccharinate 1.875-Hydrate","","- C7 H7.75 N Na O4.875 S -","- C7 H7.57861 N Na O4.875 S -","- C448 H485.031 N64 Na64 O312 S64 -","64","16","","Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander","On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619014938","","x-ray","0.56089","AgKα","","0.0787","0.0477","","","0.0509","0.0547","","","","1.8","1.8","1.57","","","","has coordinates,has Fobs","245373","2020-10-21","18:00:00",""
"2108567","18.6212","0.0001","7.11555","0.00005","29.1642","0.0002","90","","93.4511","0.0006","90","","3857.25","0.04","95","","95","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","Sodium Saccharinate 1.875-Hydrate","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O4.875 S -","- C112 H64 N16 Na16 O78 S16 -","16","2","","Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander","On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619014938","","x-ray","0.56089","AgKα","","0.0851","0.0539","","","0.0618","0.0651","","","","2.17","2.17","1.87","","","","has coordinates,has Fobs","245373","2020-10-21","18:00:00",""
"2108568","15.0288","0.0005","5.3086","0.0002","24.444","0.0008","90","","99.133","0.002","90","","1925.47","0.12","100","","99.96","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(E)-1-(1H-pyrrol-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one","","- C11 H9 N O S -","- C11 H9 N O S -","- C88 H72 N8 O8 S8 -","8","2","","Sweeting, Stephen G.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Warren, Stephen D.; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Hall, Simon R.","The solubility and stability of heterocyclic chalcones compared with <i>trans</i>-chalcone","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015907","","","0.71073","MoKα","","0.0505","0.0365","","","0.0856","0.0923","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","245374","2020-10-21","18:00:00",""
"2108569","14.896","0.002","14.896","0.002","16.0338","0.001","90","","90","","120","","3081.1","0.6","293","","293","","","","","","","","","2","R -3 :H","-R 3","148","","","","- Cd41 Ir8 -","- Cd41 Ir8 -","- Cd123 Ir24 -","3","0.166667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.7107","MoKα","","0.0386","0.0314","","","0.0748","0.0806","","","","1.09","1.09","1.08","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108570","19.9445","0.0015","19.9445","0.0015","19.9445","0.0015","90","","90","","90","","7933.6","1","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd86.45 Cu7.147 Ir7.318 -","- Cd86.442 Cu7.148 Ir7.32 -","- Cd345.768 Cu28.592 Ir29.28 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.71073","MoKα","","0.0315","0.0286","","","0.0614","0.0624","","","","1.42","1.42","1.39","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108571","19.922","0.011","19.922","0.011","19.922","0.011","90","","90","","90","","7907","8","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd86.366 Cu7.584 Ir6.698 -","- Cd86.32 Cu7.63 Ir6.7 -","- Cd345.28 Cu30.52 Ir26.8 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.7107","MoKα","","0.0466","0.0334","","","0.0612","0.0658","","","","1.13","1.13","1.11","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108572","19.785","0.0008","19.785","0.0008","19.785","0.0008","90","","90","","90","","7744.8","0.5","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd81.199 Cu15.659 Ir5.873 -","- Cd81.206 Cu15.652 Ir5.872 -","- Cd324.824 Cu62.608 Ir23.488 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.7107","MoKα","","0.0388","0.0309","","","0.0551","0.0577","","","","1.12","1.12","1.1","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108573","19.8332","0.0014","19.8332","0.0014","19.8332","0.0014","90","","90","","90","","7801.5","1","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd81.64 Cu15.796 Ir5.306 -","- Cd81.65 Cu15.786 Ir5.304 -","- Cd326.6 Cu63.144 Ir21.216 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.7107","MoKα","","0.0339","0.0265","","","0.0525","0.0557","","","","1.09","1.09","1.09","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108574","19.7041","0.0008","19.7041","0.0008","19.7041","0.0008","90","","90","","90","","7650.1","0.5","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd80.144 Cu17.218 Ir5.638 -","- Cd80.126 Cu17.234 Ir5.64 -","- Cd320.504 Cu68.936 Ir22.56 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.71073","MoKα","","0.0364","0.0254","","","0.0533","0.0556","","","","1.24","1.24","1.2","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108575","8.1928","0.0006","5.4539","0.0005","20.07","0.05","90","","91.47","0.04","90","","896","2","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.1218","0.061","","","0.1485","0.1681","","","","","","0.962","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108576","8.24","0.03","5.4015","0.0009","19.519","0.003","90","","91.55","0.06","90","","868","3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.073","0.0438","","","0.1085","0.1308","","","","","","1.163","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108577","6.305","0.001","5.1839","0.0004","24.94","0.08","90","","96.25","0.08","90","","810","3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.0712","0.0627","","","0.1584","0.1717","","","","","","1.062","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108578","6.3679","0.0008","5.1671","0.0006","24.58","0.08","90","","96.25","0.06","90","","804","3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.0626","0.0435","","","0.097","0.1044","","","","","","1.164","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108579","6.341","0.0007","5.1594","0.0005","24.52","0.06","90","","96.05","0.05","90","","798","2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.0615","0.0426","","","0.1053","0.1209","","","","","","1.076","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108580","8.171","0.013","5.3995","0.0009","19.515","0.003","90","","92","0.04","90","","860.5","1.4","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.1521","0.0867","","","0.2331","0.2772","","","","","","1.102","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108581","6.3608","0.0008","5.183","0.0007","24.75","0.05","90","","96.66","0.05","90","","810.5","1.6","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.1703","0.091","","","0.2073","0.2603","","","","","","1.157","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108582","6.3399","0.0008","5.1789","0.0006","24.8","0.07","90","","96.58","0.06","90","","809","2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.1348","0.0931","","","0.2298","0.2797","","","","","","1.164","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108583","11.3756","0.0003","11.5611","0.0003","14.0894","0.0004","73.533","0.002","67.176","0.003","60.845","0.003","1481.18","0.08","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H44 N30 O32 V10 -","- C30 H44 N30 O32 V10 -","- C30 H44 N30 O32 V10 -","1","0.5","BM5122","Sedghiniya, Sima; Soleimannejad, Janet; Jahani, Zohreh; Davoodi, Jamshid; Janczak, Jan","Crystal engineering of an adenine‒decavanadate molecular device towards label-free chemical sensing and biological screening","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016196","","","0.71073","MoKα","","0.0584","0.0385","","","0.0878","0.0964","","","","","","1","","","","has coordinates,has Fobs","247185","2020-10-21","18:00:00",""
"2108584","8.7958","0.0002","7.5909","0.0002","10.8134","0.0003","90","","104.722","0.001","90","","698.29","0.03","100","0.2","100","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","10-oxa-4-azatricyclo[5.2.1.0^{2,6}^]dec-8-ene-3,5-dione","","- C8 H7 N O3 -","- C8 H7 N O3 -","- C32 H28 N4 O12 -","4","1","","Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof","Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001304","","","0.71073","MoKα","","0.0309","0.0245","","","0.0567","0.0578","","","","","","1.28","","","","has coordinates,has Fobs","249318","2020-10-21","18:00:00",""
"2108585","8.74","0.002","10.989","0.002","9.736","0.002","90","","90.75","0.03","90","","935","0.3","100","0.2","100","0.02","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","1","","Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof","Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001304","","","0.71073","MoKα","","0.0183","0.0169","","","0.0401","0.0404","","","","","","1.77","","","","has coordinates,has Fobs","249318","2020-10-21","18:00:00",""
"2108586","7.8898","0.0006","8.5729","0.0006","14.2922","0.0011","88.333","0.006","89.646","0.007","73.099","0.007","924.56","0.12","100","0.2","100","0.2","","","","","","","","4","P -1","-P 1","2","","","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","2","","Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof","Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001304","","","0.71073","MoKα","","0.038","0.0297","","","0.0595","0.0622","","","","","","1.328","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:45",""
"2108587","11.6065","0.0004","7.3059","0.0003","20.0511","0.0008","90","","99.977","0.004","90","","1674.54","0.11","100","0.2","100","0.2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C9 H9 N O4 -","- C9 H9 N O4 -","- C72 H72 N8 O32 -","8","2","","Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof","Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001304","","","0.71073","MoKα","","0.0534","0.0359","","","0.0623","0.2423","","","","","","1.869","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:45",""
"2108588","11.2998","0.0018","25.77","0.003","9.3086","0.0012","90","","111.894","0.016","90","","2515.1","0.7","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H14 Cu N6 O12 -","- C24 H14 Cu N6 O12 -","- C96 H56 Cu4 N24 O48 -","4","1","","Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.","Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001225","","","0.71073","MoKα","","0.0623","0.0485","","","0.1187","0.1331","","","","","","1.041","","","","has coordinates,has Fobs","249321","2020-10-21","18:00:00",""
"2108589","11.285","0.003","26.65","0.003","9.4293","0.0017","90","","111.31","0.02","90","","2641.9","1","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C52 H28 Cu2 N12 O24 -","- C52 H28 Cu2 N12 O24 -","- C104 H56 Cu4 N24 O48 -","2","0.5","","Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.","Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001225","","","0.71073","MoKα","","0.0782","0.0552","","","0.1321","0.1476","","","","","","1.006","","","","has coordinates,has Fobs","249321","2020-10-21","18:00:00",""
"2108590","16.3296","0.0002","16.3759","0.0004","31.1186","0.0005","90","","90","","90","","8321.5","0.3","293","2","293.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1<i>S</i>,3<i>R</i>,4<i>S</i>,6<i>R</i>,6<i>aS</i>,7<i>R</i>, 7<i>aR</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,11<i>S</i>,11<i>aR</i>, 12<i>R</i>,12<i>aR</i>,13<i>R</i>,14<i>S</i>)-1-ethyl-4,8,9,11,11a-pentahydroxy -6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-2<i>H</i>-3,6a,12- (epiethane[1,1,2]triyl)-7, 9-methanonaphtho[2,3-<i>b</i>]azocin-1-ium chloride monohydrate","","- C25 H44 Cl N O10 -","- C25 H44 Cl N O10 -","- C300 H528 Cl12 N12 O120 -","12","3","RM5026","Li, Han-qing; Xu, Jia-yin; Gao, Yuan-yuan; Jin, Liang; Chen, Jian-ming; Chen, Feng-zheng","Supramolecular structure, <i>in vivo</i> biological activities and molecular-docking-based potential cardiotoxic exploration of aconine hydrochloride monohydrate as a novel salt form","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001250","","x-ray","0.71073","MoKα","","0.0538","0.0431","","","0.098","0.1033","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","249434","2020-10-21","18:00:00",""
"2108591","10.946","0.002","12.502","0.003","13.029","0.003","70.34","0.03","79.99","0.03","73.06","0.03","1600.5","0.7","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H50 Cu N6 O7 -","- C28 H50 Cu N6 O7 -","- C56 H100 Cu2 N12 O14 -","2","1","","Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun","Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620002371","","","0.61","synchrotron","","0.0599","0.0526","","","0.1647","0.1705","","","","","","1.103","","","","has coordinates,has Fobs","249568","2020-10-21","18:00:00",""
"2108592","11.386","0.002","14.063","0.003","21.427","0.004","90","","90","","90","","3430.9","1.1","298","2","298","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C30 H52 Cu N6 O6 -","- C30 H52 Cu N6 O6 -","- C120 H208 Cu4 N24 O24 -","4","0.5","","Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun","Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620002371","","","0.61","synchrotron","","0.0795","0.0507","","","0.1639","0.1782","","","","","","1.068","","","","has coordinates,has Fobs","249568","2020-10-21","18:00:00",""
"2108593","10.2989","0.0002","14.3586","0.0003","14.5679","0.0003","115.521","0.008","103.49","0.009","100.116","0.01","1794.4","0.2","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C60 H80 O46 -","- C60 H80 O46 -","- C60 H80 O46 -","1","0.5","","Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M.","Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001821","","","0.71073","MoKα","","0.0648","0.0414","","","0.1106","0.1297","","","","","","1.041","","","","has coordinates,has Fobs","249569","2020-10-21","18:00:00",""
"2108594","7.5073","0.0009","8.0208","0.0009","14.723","0.0016","77.133","0.004","79.494","0.004","84.408","0.004","848.29","0.17","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C30 H40 O20 -","- C30 H40 O20 -","- C30 H40 O20 -","1","0.5","","Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M.","Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001821","","","0.71073","MoKα","","0.0601","0.047","","","0.1215","0.1396","","","","","","1.08","","","","has coordinates,has Fobs","249569","2020-10-21","18:00:00",""
"2108595","17.475","0.009","8.051","0.002","14.19","0.005","90","","109.91","0.05","90","","1877.1","1.4","120","0.2","120","0.2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C34 H44 Mg N6 O10 S2 -","- C34 H44 Mg N6 O10 S2 -","- C68 H88 Mg2 N12 O20 S4 -","2","0.5","RM5029","Abouhakim, Hanane; Nilsson Lill, Sten O.; Quayle, Michael J.; Norberg, Stefan T.; Hassanpour, Ali; Pask, Christopher M.","The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001249","","x-ray","1.54184","CuKα","","0.2299","0.1496","","","0.3519","0.4164","","","","","","1.072","","","","has coordinates,has Fobs","249654","2020-10-21","18:00:00",""
"2108596","11.67","0.007","11.4666","0.0012","8.494","0.004","90","","106.848","0.014","90","","1087.8","0.8","300","","300","","","","100","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 N4 O5 -","- C10 H8 N4 O5 -","- C40 H32 N16 O20 -","4","1","","Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta","Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography","Acta Crystallographica Section B","2020","76","3","","","10.1107/S205252062000373X","powder diffraction","x-ray","1.5405","CuKα","","","","","","0.09592","","0.04496","","0.306","","","","","","","has coordinates","250840","2020-10-21","18:00:00",""
"2108597","22.183","0.022","12.546","0.007","5.3092","0.0016","51.074","0.003","92.16","0.03","97.31","0.11","1138.5","1.4","300","","300","","","","100","","","","","4","P -1","-P 1","2","","","","- C20 H16 N8 O10 -","- C20 H16 N8 O10 -","- C40 H32 N16 O20 -","2","1","","Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta","Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography","Acta Crystallographica Section B","2020","76","3","","","10.1107/S205252062000373X","powder diffraction","x-ray","1.5405","CuKα","","","","","","0.1323","","0","","10.274","","","","","","","has coordinates,has Fobs","250840","2020-10-21","18:00:00",""
"2108598","3.82563","0.00022","6.50848","0.0002","15.2148","0.00051","89.522","0.0077","91.9447","0.0085","101.226","0.0054","371.37","0.03","298","","298","","","","","","","","","4","P -1","-P 1","2","2-monomethyl-quinacridone; Pigment Red 192","2-methyl-5,12-dihydrochino[2,3-b]acridine-7,14-dione","","- C21 H14 N2 O2 -","- C21 H14 N2 O2 -","- C21 H14 N2 O2 -","1","0.5","","Schlesinger, Carina; Hammer, Sonja M.; Gorelik, Tatiana E.; Schmidt, Martin U.","Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620003984","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","0.515488","1.061","","","","","","","has coordinates,has Fobs","251888","2020-10-21","18:00:00",""
"2108599","6.7352","0.0004","14.8514","0.0008","23.3648","0.0013","90","","94.735","0.004","90","","2329.1","0.2","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 F4 Si2 -","- C24 H22 F4 Si2 -","- C96 H88 F16 Si8 -","4","1","","Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia","Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004424","","","1.54178","CuKα","","0.0641","0.0623","","","0.1733","0.1745","","","","","","1.05","","","","has coordinates","252088","2020-10-21","18:00:00",""
"2108600","6.905","0.0014","14.948","0.003","23.66","0.005","90","","94.82","0.03","90","","2433.5","0.9","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 F4 Si2 -","- C24 H22 F4 Si2 -","- C96 H88 F16 Si8 -","4","1","RA5074","Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia","Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004424","","x-ray","0.72932","synchrotron","","0.0739","0.048","","","0.1264","0.148","","","","","","1.019","","","","has coordinates,has Fobs","252089","2020-10-21","18:00:00",""
"2108601","8.602","0.0017","10.085","0.002","11.209","0.002","115.07","0.03","102.61","0.03","98.82","0.03","825.6","0.4","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C36 H50 Si2 -","- C36 H50 Si2 -","- C36 H50 Si2 -","1","0.5","","Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia","Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004424","","x-ray","0.72932","synchrotron","","0.0395","0.0386","","","0.1151","0.1162","","","","","","1.059","","","","has coordinates,has Fobs","252089","2020-10-21","18:00:00",""
"2108602","7.2923","0.0003","23.44","0.002","12.75","0.0011","90","","106.337","0.008","90","","2091.4","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H20 Cl N2 O3 Re -","- C21 H20 Cl N2 O3 Re -","- C84 H80 Cl4 N8 O12 Re4 -","4","1","XK5069","Kia, Reza; Kalaghchi, Azadeh","Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004333","","","1.54184","CuKα","","0.0233","0.0214","","","0.0522","0.0534","","","","","","1.043","","","","has coordinates,has Fobs","252090","2020-10-21","18:00:00",""
"2108603","8.2294","0.0004","36.355","0.002","8.1035","0.0007","90","","105.614","0.007","90","","2334.9","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H24.4 Cl N2 O3 Re -","- C23 H24.4 Cl N2 O3 Re -","- C92 H97.6 Cl4 N8 O12 Re4 -","4","1","","Kia, Reza; Kalaghchi, Azadeh","Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004333","","","0.71073","MoKα","","0.0713","0.0647","","","0.1072","0.1093","","","","","","1.451","","","","has coordinates,has disorder,has Fobs","252090","2020-10-21","18:00:00",""
"2108604","9.998","0.003","30.878","0.0015","8.209","0.0005","90","","98.497","0.012","90","","2506.5","0.8","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C25 H28 Cl N2 O3 Re -","- C25 H28 Cl N2 O3 Re -","- C100 H112 Cl4 N8 O12 Re4 -","4","1","","Kia, Reza; Kalaghchi, Azadeh","Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004333","","","0.71073","MoKα","","0.0509","0.0365","","","0.0565","0.0596","","","","","","1.177","","","","has coordinates,has Fobs","252090","2020-10-21","18:00:00",""
"2108605","13.0248","0.0005","21.7653","0.0012","10.421","0.004","90","","90","","90","","2954.2","1.2","150","2","150","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C29 H36 Cl N2 O3 Re -","- C29 H36 Cl N2 O3 Re -","- C116 H144 Cl4 N8 O12 Re4 -","4","0.5","","Kia, Reza; Kalaghchi, Azadeh","Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004333","","","0.71073","MoKα","","0.0322","0.0246","","","0.0475","0.0502","","","","","","1.045","","","","has coordinates,has Fobs","252090","2020-10-21","18:00:00",""
"2108606","7.8461","0.0013","20.359","0.003","29.189","0.005","90","","94.612","0.003","90","","4647.5","1.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H32 N8 O8 S2 Zn2 -","- C52 H32 N8 O8 S2 Zn2 -","- C208 H128 N32 O32 S8 Zn8 -","4","1","","Shi, Zhi-Qiang; Ji, Ning-Ning; Hu, Hai-Liang","A new Zn^II^ metallocryptand with unprecedented diflexure helix induced by V-shaped diimidazole building blocks","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004217","","","0.71073","MoKα","","0.0577","0.0403","","","0.1133","0.1207","","","","","","1.061","","","","has coordinates,has Fobs","252091","2020-10-21","18:00:00",""
"2108607","22.486","0.002","8.8585","0.0009","8.3874","0.0008","90","","96.221","0.003","90","","1660.9","0.3","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C36 H58 O4 -","- C36 H58 O4 -","- C72 H116 O8 -","2","0.5","","Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.","Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004102","","","0.71073","MoKα","","0.1083","0.0685","","","0.133","0.1432","","","","","","1.254","","","","has coordinates,has Fobs","252092","2020-10-21","18:00:00",""
"2108608","8.554","0.002","8.6844","0.0017","9.81","0.003","100.26","0.02","109.1","0.03","100.53","0.02","654.5","0.3","294","2","294","2","","","","","","","","3","P -1","-P 1","2","","","","- C28 H38 O6 -","- C28 H38 O6 -","- C28 H38 O6 -","1","0.5","","Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.","Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004102","","","0.71073","MoKα","","0.1305","0.0693","","","0.1457","0.1826","","","","","","0.986","","","","has coordinates,has Fobs","252092","2020-10-21","18:00:00",""
"2108609","11.304","0.002","10.064","0.002","14.496","0.003","90","","107.822","0.01","90","","1570","0.5","150","2","150","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C18 H18 O6 -","- C18 H18 O6 -","- C72 H72 O24 -","4","2","","Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.","Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004102","","","0.71073","MoKα","","0.0815","0.063","","","0.1641","0.1786","","","","","","1.029","","","","has coordinates,has Fobs","252092","2020-10-21","18:00:00",""
"2108610","13.1","0.0007","7.6709","0.0003","15.2881","0.0007","90","","110.181","0.005","90","","1441.97","0.12","294","2","294","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C16 H18 O4 -","- C16 H18 O4 -","- C64 H72 O16 -","4","1","","Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.","Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004102","","","0.71073","MoKα","","0.0936","0.0499","","","0.1135","0.1321","","","","","","1.024","","","","has coordinates,has Fobs","252092","2020-10-21","18:00:00",""
"2108611","9.8106","0.0001","10.5345","0.0001","10.4312","0.0001","90","","91.787","0.001","90","","1077.54","0.018","100","2","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-Methyl-3-[(tetrahydro-2H-pyran-2-yl) oxy] thiazole-2(3H)-thione","","- C9 H13 N O2 S2 -","- C9 H13 N O2 S2 -","- C36 H52 N4 O8 S8 -","4","1","","Vénosová, Barbora; Koziskova, Julia; Kožíšek, Jozef; Herich, Peter; Lušpai, Karol; Petricek, Vaclav; Hartung, Jens; Müller, Mike; Hübschle, Christian B.; van Smaalen, Sander; Bucinsky, Lukas","Charge density of 4-methyl-3-[(tetrahydro-2<i>H</i>-pyran-2-yl)oxy]thiazole-2(3<i>H</i>)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005533","","","0.56083","AgKα","","0.041","0.014","","","","0.017","","","","","","1.865","","","","has coordinates","252272","2020-10-21","18:00:00",""
"2108612","5.696","0.0001","5.696","0.0001","31.6796","0.0002","90","","90","","90","","1027.83","0.03","295","","295","","","","","","","","","3","I -4 c 2","I -4 -2c","120","","","","- Mo O6 Pr2 -","- Mo O6 Pr2 -","- Mo8 O48 Pr16 -","8","0.5","","Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I.","Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005740","","x-ray","0.71073","MoKα","","0.0093","0.009","","","0.0132","0.0134","","","","1.07","1.07","1.07","","","","has coordinates,has Fobs","252309","2020-10-21","18:00:00",""
"2108613","5.6979","0.0001","5.6979","0.0001","31.7012","0.0002","90","","90","","90","","1029.21","0.03","295","0.1","295","","","","","","","","","4","I -4 c 2","I -4 -2c","120","","","","- Mg0.026 Mo0.974 O5.94 Pr2 -","- Mg0.026 Mo0.974 O5.94 Pr2 -","- Mg0.208 Mo7.792 O47.52 Pr16 -","8","0.5","","Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I.","Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005740","","x-ray","0.71073","MoKα","","0.0361","0.0114","","","0.0136","0.016","","","","1.17","1.17","1","","","","has coordinates,has Fobs","252309","2020-10-21","18:00:00",""
"2108614","5.027","0.0008","14.047","0.002","9.263","0.001","90","","102.29","0.01","90","","639.11","0.15","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","potassium copper aluminium phosphate","potassium copper aluminium bis(phosphate)","","- Al Cu K O8 P2 -","- Al Cu K O8 P2 -","- Al4 Cu4 K4 O32 P8 -","4","1","","Yakubovich, Olga; Kiriukhina, Galina; Shvanskaya, Larisa; Volkov, Anatoliy; Dimitrova, Olga","Joint crystallization of KCuAl[PO~4~]~2~ and K(Al,Zn)~2~[(P,Si)O~4~]~2~: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005715","","","0.71073","MoKα","","0.0556","0.0485","","","0.0905","0.093","","","","","","1.229","","","","has coordinates,has Fobs","252310","2020-10-21","18:00:00",""
"2108615","13.234","0.001","13.121","0.001","8.6581","0.0008","90","","100.14","0.01","90","","1479.9","0.2","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","potassium zinc aluminium phosphate-silicate","potassium zinc aluminium bis(phosphate-silicate)","","- Al3 K2 O16 P3 Si Zn -","- Al3 K2 O16 P3 Si Zn -","- Al12 K8 O64 P12 Si4 Zn4 -","4","0.5","","Yakubovich, Olga; Kiriukhina, Galina; Shvanskaya, Larisa; Volkov, Anatoliy; Dimitrova, Olga","Joint crystallization of KCuAl[PO~4~]~2~ and K(Al,Zn)~2~[(P,Si)O~4~]~2~: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005715","","","0.71073","MoKα","","0.0689","0.0588","","","0.0928","0.096","","","","","","1.293","","","","has coordinates,has Fobs","252310","2020-10-21","18:00:00",""
"2108616","17.3785","0.0009","15.9864","0.0008","13.5477","0.001","90","","90","","90","","3763.8","0.4","293","5","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- Ca2 H14 O23 P2 U3 -","- Ca2 H14 O23 P2 U3 -","- Ca16 H112 O184 P16 U24 -","8","1","","Plášil, Jakub; Kiefer, Boris; Ghazisaeed, Seyedat; Philippo, Simon","Hydrogen bonding in the crystal structure of phurcalite, Ca~2~[(UO~2~)~3~O~2~(PO~4~)~2~]·7H~2~O: single-crystal X-ray study and TORQUE calculations","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005739","","x-ray","0.71073","MoKα","","0.0803","0.042","","","0.0647","0.0742","","","","1.31","1.31","1.22","","","","has coordinates,has Fobs","252370","2020-10-21","18:00:00",""
"2108617","19.8621","0.0006","19.8621","0.0006","19.8621","0.0006","90","","90","","90","","7835.7","0.4","296","2","296","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Ga105.3 Mg69.48 Ni48 -","- Ga105.296 Mg69.48 Ni48 -","- Ga210.592 Mg138.96 Ni96 -","2","0.0104167","","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Rozdzynska-Kielbik, Beata; Cichowicz, Grzegorz; Cyranski, Michał K.; Chumak, Ihor; Ehrenberg, Helmut","New cubic cluster phases in the Mg‒Ni‒Ga system","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006423","","","0.71073","MoKα","","0.0519","0.0303","","","0.0697","0.0779","","","","","","1.055","","","","has coordinates,has Fobs","254052","2020-10-21","18:00:00",""
"2108618","11.4886","0.0017","11.4886","0.0017","11.4886","0.0017","90","","90","","90","","1516.4","0.4","293","2","293","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Ga8 Mg24 Ni16 -","- Ga8 Mg24 Ni16 -","- Ga16 Mg48 Ni32 -","2","0.0104167","","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Rozdzynska-Kielbik, Beata; Cichowicz, Grzegorz; Cyranski, Michał K.; Chumak, Ihor; Ehrenberg, Helmut","New cubic cluster phases in the Mg‒Ni‒Ga system","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006423","","","0.71073","MoKα","","0.0202","0.018","","","0.0421","0.0426","","","","","","1.468","","","","has coordinates,has Fobs","254052","2020-10-21","18:00:00",""
"2108619","9.8441","0.0008","10.8561","0.0009","13.5205","0.0012","90","","96.728","0.002","90","","1435","0.2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H22 N2 O5 -","- C13 H22 N2 O5 -","- C52 H88 N8 O20 -","4","1","","Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie","Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006265","","","0.71073","MoKα","","0.0695","0.0457","","","0.119","0.136","","","","","","1.022","","","","has coordinates,has Fobs","254053","2020-10-21","18:00:00",""
"2108620","8.2881","0.0009","9.5302","0.0008","10.6708","0.0011","113.46","0.004","105.99","0.003","99.162","0.002","707.87","0.13","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C13 H20 N2 O4 -","- C13 H20 N2 O4 -","- C26 H40 N4 O8 -","2","1","","Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie","Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006265","","","0.71073","MoKα","","0.1039","0.0548","","","0.1197","0.1388","","","","","","1.037","","","","has coordinates,has Fobs","254053","2020-10-21","18:00:00",""
"2108621","10.1294","0.0007","12.2011","0.0009","14.243","0.0011","82.035","0.004","74.232","0.003","79.373","0.003","1657.7","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Diaqua-bis(pyridine-2-carboxamide-N,O)-nickel(ii) bis(2,6-pyridinedicarboxylato)-nickel(ii) 4.67-hydrate","","- C26 H31.34 N6 Ni2 O16.67 -","- C26 H31.34 N6 Ni2 O16.67 -","- C52 H62.68 N12 Ni4 O33.34 -","2","1","","Chahkandi, Mohammad; Keivanloo Shahrestanaki, Abolfazl; Mirzaei, Masoud; Nawaz Tahir, Muhammad; Mague, Joel T.","Crystal and molecular structure of [Ni{2-H~2~NC(=O)C~5~H~4~N}~2~(H~2~O)~2~][Ni{2,6-(O~2~C)~2~C~5~H~3~N}~2~]·4.67H~2~O; DFT studies on hydrogen bonding energies in the crystal","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006472","","","0.71073","MoKα","","0.0612","0.0406","","","0.1015","0.1126","","","","","","1.025","","","","has coordinates,has Fobs","254171","2020-10-21","18:00:00",""
"2108622","13.7828","0.0009","13.7828","0.0009","7.3148","0.0005","90","","90","","120","","1203.39","0.14","80","1","80","1","","","","","","","","6","P 63/m","-P 6c","176","","","","- C3 H18 F9 Gd O18 S3 -","- C3 H18 F9 Gd O18 S3 -","- C6 H36 F18 Gd2 O36 S6 -","2","0.166667","","Janicki, Rafał; Starynowicz, Przemysław","Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate ‒ insight into Gd^III^—OH~2~ bonding","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006903","","x-ray","0.71073","MoKα","","0.012","0.009","","","","0.023","","","","","","1.837","","","","has coordinates","254172","2020-10-21","18:00:00",""
"2108623","15.0062","0.0003","8.582","0.0001","13.3243","0.0003","89.984","0.002","91.447","0.002","90.002","0.001","1715.4","0.06","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H16 Ag2 N3 S16 -","- C23 H16 Ag2 N3 S16 -","- C46 H32 Ag4 N6 S32 -","2","1","","Foury-Leylekian, Pascale; Ilakovac, Vita; Fertey, Pierre; Baledent, Victor; Milat, Ognjen; Miyagawa, Kazuya; Kanoda, Kazushi; Hiramatsu, Takaaki; Yoshida, Yukihiro; Saito, Gunzi; Alemany, Pere; Canadell, Enric; Tomic, Silvia; Pouget, Jean-Paul","New insights into the structural properties of κ-(BEDT-TTF)~2~Ag~2~(CN)~3~ spin liquid","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620005545","","x-ray","0.6717","synchrotron","","0.0564","0.0451","","","0.0734","0.075","","","","2.82","2.82","2.54","","","","has coordinates,has Fobs","254173","2020-10-21","18:00:00",""
"2108624","15.0831","0.0003","8.6447","0.0001","13.4755","0.0003","90.012","0.002","91.364","0.002","89.998","0.001","1756.56","0.06","293","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H16 Ag2 N3 S16 -","- C23 H16 Ag2 N3 S16 -","- C46 H32 Ag4 N6 S32 -","2","1","","Foury-Leylekian, Pascale; Ilakovac, Vita; Fertey, Pierre; Baledent, Victor; Milat, Ognjen; Miyagawa, Kazuya; Kanoda, Kazushi; Hiramatsu, Takaaki; Yoshida, Yukihiro; Saito, Gunzi; Alemany, Pere; Canadell, Enric; Tomic, Silvia; Pouget, Jean-Paul","New insights into the structural properties of κ-(BEDT-TTF)~2~Ag~2~(CN)~3~ spin liquid","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620005545","","x-ray","0.6717","synchrotron","","0.0577","0.047","","","0.0656","0.0672","","","","2.67","2.67","2.41","","","","has coordinates,has Fobs","254173","2020-10-21","18:00:00",""
"2108625","8.21","0.004","6.33","0.002","17.277","0.009","90","","102.41","0.019","90","","876.9","0.7","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C44 H34 F8 N2 O2 -","2","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0601","0.0514","","","","0.1441","","","","","","1.127","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108626","9.705","0.003","13.476","0.003","13.843","0.004","90","","101.159","0.011","90","","1776.2","0.9","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71075","MoKα","","0.0667","0.0487","","","","0.1347","","","","","","1.07","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108627","9.642","0.002","13.292","0.002","13.931","0.003","90","","99.89","0.009","90","","1758.9","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0408","0.0372","","","","0.1099","","","","","","1.11","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108628","8.317","0.003","6.0774","0.0019","17.513","0.006","90","","103.095","0.013","90","","862.2","0.5","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C44 H34 F8 N2 O2 -","2","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0453","0.0448","","","","0.1219","","","","","","1.056","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108629","13.366","0.0013","11.6008","0.001","30.052","0.003","90","","130.787","0.003","90","","3528.1","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","2","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.048","0.0403","","","","0.1037","","","","","","1.054","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108630","22.323","0.008","13.499","0.005","11.828","0.005","90","","98.459","0.017","90","","3525","2","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.094","0.0567","","","","0.1371","","","","","","0.953","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108631","36.448","0.011","6.1171","0.0018","16.087","0.004","90","","102.193","0.007","90","","3505.8","1.7","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0831","0.0524","","","","0.1454","","","","","","1.048","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108632","16.559","0.002","17.595","0.002","6.1048","0.0009","90","","90","","90","","1778.7","0.4","100","","100","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0496","0.0438","","","","0.1058","","","","","","1.073","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108633","9.445","0.006","21.293","0.011","9.59","0.006","90","","112.96","0.02","90","","1775.9","1.8","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0848","0.0717","","","","0.2162","","","","","","1.08","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108634","36.079","0.004","6.2372","0.0006","16.051","0.002","90","","104.627","0.006","90","","3494.9","0.7","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0477","0.0431","","","","0.1145","","","","","","1.045","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108635","17.468","0.003","6.2025","0.001","16.338","0.003","90","","92.208","0.009","90","","1768.8","0.5","100","","100","","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","2","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.104","0.087","","","","0.235","","","","","","1.044","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108636","18.194","0.006","6.147","0.002","16.182","0.005","90","","104.903","0.011","90","","1748.9","1","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71075","MoKα","","0.0982","0.0658","","","","0.1916","","","","","","1.072","","","","has coordinates","254276","2020-10-21","18:00:00",""
"2108637","7.6714","0.0011","7.1287","0.0009","16.428","0.002","90","","100.298","0.006","90","","883.9","0.2","100","","100","","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C44 H34 F8 N2 O2 -","2","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0444","0.0386","","","","0.0949","","","","","","1.098","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108638","16.643","0.003","6.1042","0.001","35.217","0.007","90","","90","","90","","3577.8","1.1","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.1309","0.0901","","","","0.2574","","","","","","1.144","","","","has coordinates,has disorder,has Fobs","254276","2020-10-21","18:00:00",""
"2108639","12.287","0.002","11.3169","0.0016","22.191","0.004","90","","145.954","0.006","90","","1727.5","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0469","0.0402","","","","0.106","","","","","","1.048","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108640","12.947","0.003","10.4113","0.0018","22.59","0.005","90","","145.306","0.01","90","","1733.2","0.8","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0439","0.0404","","","","0.1141","","","","","","1.053","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108641","11.137","0.0001","11.8983","0.0002","15.127","","73.675","0.012","71.73","0.013","72.936","0.011","1779.74","0.17","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","2","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0529","0.0427","","","","0.1187","","","","","","1.047","","","","has coordinates","254276","2020-10-21","18:00:00",""
"2108642","10.6975","0.0007","13.2186","0.0004","13.6339","0.0002","68.667","0.014","80.428","0.018","81.09","0.02","1761.4","0.2","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","2","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0506","0.0407","","","","0.107","","","","","","1.045","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108643","11.322","0.002","12.437","0.002","20.012","0.003","90","","140.922","0.008","90","","1776.4","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0704","0.0549","","","","0.1459","","","","","","1.076","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108644","10.3744","0.0014","16.379","0.002","19.851","0.003","90","","90","","90","","3373.1","0.8","100","","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C22 H21 N O -","- C22 H21 N O -","- C176 H168 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0497","0.0359","","","","0.0891","","","","","","1.017","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108645","15.5993","0.0008","49.062","0.002","15.6099","0.0008","90","","119.896","0.002","90","","10357","0.9","100","2","100","","","","","","","","","4","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","","","- C21 H16 N2 O4 -","- C21 H16 N2 O4 -","- C504 H384 N48 O96 -","24","6","DK5096","Nespolo, Massimo; Smaha, Rebecca W.; Parkin, Sean","Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(<i>R</i>)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620008021","","x-ray","1.54178","CuKα","","0.0497","0.044","","","0.1138","0.1211","","","","","","1.08","","","","has coordinates,has Fobs","254334","2020-10-21","18:00:00",""
"2108646","7.2386","0.0003","9.3412","0.0003","11.1013","0.0004","90","","103.224","0.001","90","","730.73","0.05","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Al3 B4 O12 Sm -","- Al3 B4 O12 Sm -","- Al12 B16 O48 Sm4 -","4","0.5","","Oreshonkov, A. S.; Shestakov, N. P.; Molokeev, M. S.; Aleksandrovsky, A. S.; Gudim, I. A.; Temerov, V. L.; Adichtchev, S. V.; Pugachev, A. M.; Nemtsev, I. V.; Pogoreltsev, E. I.; Denisenko, Y. G.","Monoclinic SmAl~3~(BO~3~)~4~: synthesis, structural and spectroscopic properties","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620008781","","","0.71073","MoKα","","0.0261","0.0259","","","0.063","0.0631","","","","","","1.202","","","","has coordinates,has Fobs","254506","2020-10-21","18:00:00",""
"2108647","7.20378","0.00002","15.57492","0.00005","8.63406","0.00003","90","","90","","90","","968.727","0.005","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Dieuropium tricalcium tetraborate","","- B4 Ca3 Eu2 O12 -","- B4 Ca2.9999 Eu2.0001 O12 -","- B16 Ca11.9996 Eu8.0004 O48 -","4","0.5","","Kosyl, Katarzyna M.; Paszkowicz, Wojciech; Shekhovtsov, Alexey N.; Kosmyna, Miron B.; Antonowicz, Jerzy; Olczak, Adam; Fitch, Andrew N.","Variation of cation distribution with temperature and its consequences on thermal expansion for Ca~3~Eu~2~(BO~3~)~4~","Acta Crystallographica Section B","2020","76","4","554","562","10.1107/S2052520620006757","powder diffraction","","0.400218","synchrotron","","","","","","","","","6.735","4.809","","","","","","","has coordinates","255153","2020-10-21","18:00:00",""
"2108648","9.3914","0.001","12.3034","0.001","3.0697","0.0006","90","","90","","90","","354.69","0.08","293","","293","","","","","","","","","4","P b a m","-P 2 2ab","55","","","","- B Fe2.654 Mg0.346 O5 -","- B Fe2.65 Mg0.35 O5 -","- B4 Fe10.6 Mg1.4 O20 -","4","0.5","RA5077","Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.","Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis","Acta Crystallographica Section B","2020","76","4","543","553","10.1107/S2052520620006538","","x-ray","0.71069","MoKα","","0.0452","0.0362","","","0.0376","0.0388","","","","1.82","1.82","1.66","","","","has coordinates","255154","2020-10-21","18:00:00",""
"2108649","9.425","0.001","12.3528","0.001","3.0799","0.0006","90","","90","","90","","358.58","0.08","400","","400","","","","","","","","","4","P b a m","-P 2 2ab","55","","","","- B Fe2.654 Mg0.346 O5 -","- B Fe2.6544 Mg0.3456 O5 -","- B4 Fe10.6176 Mg1.3824 O20 -","4","0.5","RA5077","Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.","Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis","Acta Crystallographica Section B","2020","76","4","543","553","10.1107/S2052520620006538","","x-ray","0.71069","MoKα","","0.0347","0.029","","","0.0316","0.0324","","","","1.6","1.6","1.48","","","","has coordinates","255154","2020-10-21","18:00:00",""
"2108650","6.30238","0.00004","9.05654","0.00005","11.22025","0.0001","90","","105.969","0.0005","90","","615.714","0.008","175","","175","","","","10","","","","","4","P 1 21/c 1","-P 2ybc","14","dimethyl sulfoxide dihydrate","hexadeutero-dimethyl sulfoxide dideuterate","","- C2 D10 O3 S -","- C2 D10 O3 S -","- C8 D40 O12 S4 -","4","1","","Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V.","On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620008999","powder diffraction","neutron","","whitebeam","","","","","","","","0.0735","","1.7","","","","","","","has coordinates","255312","2020-10-21","18:00:00",""
"2108651","10.266194","0.00003","7.01113","0.000021","10.068968","0.000029","90","","101.503","0.0002","90","","710.183","0.004","195","","195","","","","10","","","","","4","P 1 21/c 1","-P 2ybc","14","dimethyl sulfoxide trihydrate","hexadeutero-dimethyl sulfoxide trideuterate","","- C2 D12 O4 S -","- C2 D12 O4 S -","- C8 D48 O16 S4 -","4","1","","Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V.","On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620008999","powder diffraction","neutron","","whitebeam","","","","","","","","0.0824","","1.39","","","","","","","has coordinates","255312","2020-10-21","18:00:00",""
"2108652","5.6035","0.0005","5.6035","0.0005","5.6035","0.0005","90","","90","","90","","175.95","0.03","293","2","193","2","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Cl Na -","- Cl Na -","- Cl4 Na4 -","4","0.0208333","","Tsirelson, Vladimir; Stash, Adam","Orbital-free quantum crystallography: view on forces in crystals","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009178","","","0.71073","MoKα","","0.0152","0.0152","","","0.0347","0.0347","","","","","","0.718","","","","has coordinates,has Fobs","255582","2020-10-21","18:00:00",""
"2108653","19.1124","0.0003","19.1124","0.0003","34.4165","0.0006","90","","90","","90","","12571.8","0.4","","","","","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- F120 Ga20 K60 -","- F120 Ga20 K60 -","- F480 Ga80 K240 -","4","0.25","","King, Graham","New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009695","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","255583","2020-10-21","18:00:00",""
"2108654","13.6088","0.0004","13.6088","0.0004","8.6764","0.0003","90","","90","","90","","1606.86","0.09","","","","","","","","","","","","3","I 4/m","-I 4","87","","","","- F30 Ga5 K15 -","- F30 Ga5 K15 -","- F60 Ga10 K30 -","2","0.125","","King, Graham","New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009695","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","255583","2020-10-21","18:00:00",""
"2108655","8.6649","0.0001","8.6649","0.0001","8.6649","0.0001","90","","90","","90","","650.565","0.013","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F6 Ga K3 -","- F6 Ga K3 -","- F24 Ga4 K12 -","4","0.0208333","","King, Graham","New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009695","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","255583","2020-10-21","18:00:00",""
"2108656","15.366","0.002","16.035","0.002","14.327","0.001","90","","91.21","0.01","90","","3529.3","0.7","293","2","293","2","","","","","","","","7","C 1 2 1","C 2y","5","","","","- C29 H20 Br3 Mn O4 P2 S -","- C29 H20 Br3 Mn O4 P2 S -","- C116 H80 Br12 Mn4 O16 P8 S4 -","4","1","","Van der Maelen, Juan F.; Ceroni, Mario; Ruiz, Javier","The X-ray constrained wavefunction of the [Mn(CO)~4~{(C~6~H~5~)~2~P-S-C(Br~2~)-P(C~6~H~5~)~2~}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009889","","x-ray","0.71073","MoKα","","0.084","0.0463","","","0.1149","0.1266","","","","","","0.992","","","","has coordinates,has Fobs","255736","2020-10-21","18:00:00",""
"2108657","21.91","0.02","21.91","0.02","25.44","0.03","90","","90","","90","","12212","2","100","","100","","","","","","","","","4","I 4 2 2","I 4 2","97","","","","- C260 H264 N24 O40 -","- C260 H264 N24 O40 -","- C520 H528 N48 O80 -","2","0.125","LO5072","Gilski, Miroslaw; Bernatowicz, Piotr; Sakowicz, Arkadiusz; Szymański, Marek P.; Zalewska, Aldona; Szumna, Agnieszka; Jaskólski, Mariusz","C~60~ in a peptidic cage: a case of symmetry mismatch studied by crystallography and solid-state NMR","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009944","","","0.8266","synchrotron","","0.0889","0.0845","","","0.2386","0.2587","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","255737","2020-10-21","18:00:00",""
"2108658","12.741","0.0004","7.7542","0.0003","29.3961","0.0011","90","","98.6","0.001","90","","2871.57","0.18","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C120 H144 N16 O32 -","8","1","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0735","0.0559","","","0.1191","0.1267","","","","","","1.087","","","","has coordinates,has Fobs","256342","2020-10-21","18:00:00",""
"2108659","7.3324","0.0009","29.277","0.003","7.4171","0.0008","90","","117.402","0.004","90","","1413.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C60 H72 N8 O16 -","4","1","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0966","0.0763","","","0.1423","0.1502","","","","","","1.184","","","","has coordinates,has Fobs","256342","2020-10-21","18:00:00",""
"2108660","7.119","0.0002","7.2678","0.0003","15.0171","0.0006","78.012","0.001","82.182","0.001","66.007","0.001","693.2","0.04","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C30 H36 N4 O8 -","2","1","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0492","0.0417","","","0.107","0.1118","","","","","","1.054","","","","has coordinates,has Fobs","256342","2020-10-21","18:00:00",""
"2108661","7.3901","0.0005","25.1748","0.0018","8.0438","0.0006","90","","108.992","0.003","90","","1415.04","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C60 H72 N8 O16 -","4","1","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0587","0.0545","","","0.1215","0.1238","","","","","","1.146","","","","has coordinates,has Fobs","256342","2020-10-21","18:00:00",""
"2108662","13.1277","0.0019","13.977","0.002","17.802","0.003","80.629","0.005","82.485","0.005","62.419","0.005","2850.8","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C120 H144 N16 O32 -","8","4","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0795","0.0653","","","0.1404","0.1467","","","","","","1.162","","","","has coordinates,has disorder,has Fobs","256342","2020-10-21","18:00:00",""
"2108663","8.0548","0.0006","10.7806","0.0008","13.7195","0.0011","78.551","0.002","80.825","0.002","72.1629","0.0019","1105.28","0.15","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- Cl10 H20 Li4 O11 Ru2 -","- Cl10 H20 Li4 O11 Ru2 -","- Cl20 H40 Li8 O22 Ru4 -","2","1","","Mudiyanselage, Ranuri S Dissanayaka; Marshall, Madalynn; Kong, Tai; Xie, Weiwei","Li~4~Ru~2~OCl~10~·10H~2~O: crystal structure, magnetic properties and bonding interactions in ruthenium-oxo complexes","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010914","","","0.71073","MoKα","","0.0276","0.021","","","0.0437","0.0459","","","","","","1.062","","","","has coordinates,has Fobs","256761","2020-10-21","18:00:00",""
"2108664","14.279","0.0002","14.279","0.0002","19.7589","0.0004","90","","90","","120","","3488.9","0.1","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K3 Mo6 Na Ni4 O24 -","- K3 Mo6 Na Ni4 O24 -","- K18 Mo36 Na6 Ni24 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0255","0.0237","","","0.0509","0.0514","","","","","","1.294","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108665","14.2719","0.0002","14.2719","0.0002","19.8063","0.0004","90","","90","","120","","3493.8","0.1","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K2.51 Mo6 Na1.49 Ni4 O24 -","- K2.5134 Mo6 Na1.486 Ni4 O24 -","- K15.0804 Mo36 Na8.916 Ni24 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0155","0.0141","","","0.0327","0.0331","","","","","","1.162","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108666","14.4528","0.0002","14.4528","0.0002","19.8894","0.0003","90","","90","","120","","3597.96","0.09","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K3 Mg4 Mo6 Na O24 -","- K3 Mg4 Mo6 Na O24 -","- K18 Mg24 Mo36 Na6 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0172","0.0151","","","0.0335","0.034","","","","","","1.196","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108667","14.4673","0.0005","14.4673","0.0005","19.9186","0.0009","90","","90","","120","","3610.5","0.2","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K2.88 Mg4 Mo6 Na1.12 O24 -","- K2.8812 Mg4 Mo6 Na1.1188 O24 -","- K17.2872 Mg24 Mo36 Na6.7128 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0283","0.0209","","","0.0411","0.0438","","","","","","1.038","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108668","14.4638","0.0001","14.4638","0.0001","19.8369","0.0003","90","","90","","120","","3593.93","0.06","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- Co4 K3 Mo6 Na O24 -","- Co4 K3 Mo6 Na O24 -","- Co24 K18 Mo36 Na6 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0165","0.0148","","","0.0367","0.0372","","","","","","1.136","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108669","14.3541","0.0002","14.3541","0.0002","19.7338","0.0004","90","","90","","120","","3521.22","0.1","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K3.11 Li0.89 Mg4 Mo6 O24 -","- K3.1126 Li0.888 Mg4 Mo6 O24 -","- K18.6756 Li5.328 Mg24 Mo36 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0217","0.0182","","","0.0406","0.0417","","","","","","1.061","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108670","7.014","0.003","8.361","0.003","14.389","0.005","90","","90","","90","","843.8","0.6","326","2","326","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C3 H8 N2 O6 P2 -","- C3 H8 N2 O6 P2 -","- C12 H32 N8 O24 P8 -","4","0.5","YB5027","Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.","Crystal structures and phase transitions of imidazolium hypodiphosphates","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620011439","","","0.71073","MoKα","","0.048","0.035","","","0.095","0.1039","","","","","","1.095","","","","has coordinates,has disorder","256763","2020-10-21","18:00:00",""
"2108671","6.962","0.003","8.368","0.003","14.388","0.004","90","","90","","90","","838.2","0.5","291","2","291","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C3 H8 N2 O6 P2 -","- C3 H8 N2 O6 P2 -","- C12 H32 N8 O24 P8 -","4","0.5","YB5027","Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.","Crystal structures and phase transitions of imidazolium hypodiphosphates","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620011439","","","0.71073","MoKα","","0.0456","0.0351","","","0.0865","0.0949","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","256763","2020-10-21","18:00:00",""
"2108672","13.673","0.002","8.396","0.002","14.317","0.003","90.57","0.02","90","","90","","1643.5","0.6","100","2","100","2","","","","","","","","5","P 21/n 1 1","-P 2xn","14","","","","- C3 H8 N2 O6 P2 -","- C3 H8 N2 O6 P2 -","- C24 H64 N16 O48 P16 -","8","2","YB5027","Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.","Crystal structures and phase transitions of imidazolium hypodiphosphates","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620011439","","","0.71073","MoKα","","0.0411","0.0318","","","0.0774","0.0833","","","","","","1.042","","","","has coordinates,has Fobs","256763","2020-10-21","18:00:00",""
"2108673","8.966","0.002","8.966","0.002","15.462","0.004","90","","90","","90","","1243","0.5","110","2","110","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C6 H12 N4 O6 P2 -","- C6 H12 N4 O6 P2 -","- C24 H48 N16 O24 P8 -","4","0.5","YB5027","Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.","Crystal structures and phase transitions of imidazolium hypodiphosphates","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620011439","","","0.71073","MoKα","","0.0326","0.0284","","","0.0631","0.0646","","","","","","1.084","","","","has coordinates,has Fobs","256763","2020-10-21","18:00:00",""
"2108674","6.49617","0.00009","7.41888","0.00018","23.587","0.0004","90","","92.9418","0.0013","90","","1135.26","0.04","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C23 H26 F N3 O6 -","- C23 H26 F N3 O6 -","- C46 H52 F2 N6 O12 -","2","1","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.0388","0.037","","","0.1002","0.1031","","","","","","1.031","","","","has coordinates,has Fobs","256764","2020-10-21","18:00:00",""
"2108675","6.428","0.003","6.987","0.003","52.001","0.009","90","","90","","90","","2335.5","1.5","100.01","0.1","100.01","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C23 H28 F N3 O8 -","- C23 H28 F N3 O8 -","- C92 H112 F4 N12 O32 -","4","1","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.1661","0.1428","","","0.3683","0.3967","","","","","","1.652","","","","has coordinates,has Fobs","256764","2020-10-21","18:00:00",""
"2108676","4.7535","0.0003","15.801","0.0006","29.855","0.0011","90","","90","","90","","2242.41","0.18","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C23 H26 F N3 O8 -","- C23 H26 F N3 O8 -","- C92 H104 F4 N12 O32 -","4","1","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.0534","0.0418","","","0.1114","0.1216","","","","","","1.021","","","","has coordinates","256764","2020-10-21","18:00:00",""
"2108677","30.3989","0.0002","16.1024","0.00015","9.66944","0.00007","90","","90","","90","","4733.14","0.06","293","2","293","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","","","","- C46 H54.5 F2 N6 O17.25 -","- C46 H54.5 F2 N6 O17.25 -","- C184 H218 F8 N24 O69 -","4","1","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.0454","0.0443","","","0.1322","0.1339","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","256764","2020-10-21","18:00:00",""
"2108678","16.78184","0.00017","15.47624","0.0002","19.5982","0.00018","90","","105.758","0.001","90","","4898.74","0.1","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C23 H28 F N3 O10 -","- C23 H28 F N3 O10 -","- C184 H224 F8 N24 O80 -","8","4","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.0447","0.0431","","","0.1208","0.1234","","","","","","1.038","","","","has coordinates,has Fobs","256764","2020-10-21","18:00:00",""
"2108679","11.8817","0.0003","8.19277","0.00017","10.3237","0.0002","90","","101.597","0.0013","90","","984.43","0.04","293","","293","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- Cu Ge9 O24 Sr5 -","- Cu Ge9 O24 Sr5 -","- Cu2 Ge18 O48 Sr10 -","2","0.5","","Klein, Holger; Kodjikian, Stéphanie; Philippe, Rémy; Ding, Lei; Colin, Claire V.; Darie, Céline; Bordet, Pierre","Three different Ge environments in a new Sr~5~CuGe~9~O~24~ phase synthesized at high pressure and high temperature","Acta Crystallographica Section B","2020","76","5","727","732","10.1107/S2052520620008914","powder diffraction","x-ray","1.54056","CuKα~1~","","0.0276","0.0272","","0.0299","0.0299","","","","1.55","","","","","","","has coordinates","258185","2020-10-21","18:00:00",""
"2108680","29.1612","0.0004","9.207","0.0001","4.7387","0.0001","90","","90","","90","","1272.28","0.03","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","L-ascorbic acid picolinic acid cocrystal","","- C12 H13 N O8 -","- C12 H13 N O8 -","- C48 H52 N4 O32 -","4","1","PX5026","Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V.","A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012421","","","0.71073","MoKα","","0.0351","0.0324","","","0.084","0.0863","","","","","","1.047","","","","has coordinates,has Fobs","258720","2020-11-04","05:00:56",""
"2108681","29.0583","0.0002","9.15479","0.00008","4.70223","0.00004","90","","90","","90","","1250.9","0.018","100","2","100","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","L-ascorbic acid picolinic acid cocrystal","","- C12 H13 N O8 -","- C12 H13 N O8 -","- C48 H52 N4 O32 -","4","1","","Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V.","A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012421","","","0.71073","MoKα","","0.0289","0.0276","","","0.0765","0.0778","","","","","","1.066","","","","has coordinates,has Fobs","258720","2020-11-04","05:00:57",""
"2108682","16.1681","0.0013","16.261","0.0013","13.7893","0.0011","90","","110.508","0.001","90","","3395.6","0.5","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Poly[triaqua[μ~6~-3-(3,5-dicarboxylatophenoxy)phthalato]dizinc(II)]","","- C16 H12 O12 Zn2 -","- C16 H12 O12 Zn2 -","- C128 H96 O96 Zn16 -","8","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.0238","0.0207","","","0.054","0.0554","","","","","","1.067","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:35",""
"2108683","10.07","0.003","12.144","0.003","14.172","0.004","104.63","0.005","105.637","0.005","109.156","0.005","1461.6","0.7","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaqua[1,4-bis(1<it>H</it>-imidazol-1-yl)benzene][μ~4~-3-(3,5-dicarboxylatophenoxy)phthalato]dizinc(II)]","","- C28 H20 N4 O11 Zn2 -","- C28 H20 N4 O11 Zn2 -","- C56 H40 N8 O22 Zn4 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.0834","0.0565","","","0.1455","0.1589","","","","","","0.993","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:37",""
"2108684","7.8759","0.0008","8.0318","0.0008","20.59","0.002","86.441","0.002","88.986","0.001","72.182","0.002","1237.6","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[[diaqua(μ-4,4'-bipyridine)[μ~5~-3-(3,5-dicarboxylatophenoxy)phthalato]dizinc(II)] monohydrate]","","- C26 H20 N2 O12 Zn2 -","- C26 H20 N2 O12 Zn2 -","- C52 H40 N4 O24 Zn4 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.04","0.0319","","","0.073","0.0786","","","","","","1.043","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:38",""
"2108685","11.2042","0.0004","11.2728","0.0005","11.7208","0.0004","109.537","0.001","97.561","0.001","110.368","0.001","1255.34","0.09","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[μ~7~-3-(3,5-dicarboxylatophenoxy)phthalato](1,10-phenanthroline)dicadmium(II)]","","- C28 H14 Cd2 N2 O9 -","- C28 H14 Cd2 N2 O9 -","- C56 H28 Cd4 N4 O18 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.0247","0.0236","","","0.0597","0.0603","","","","","","1.141","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:38",""
"2108686","9.2229","0.0008","12.2226","0.001","13.073","0.0011","112.261","0.005","106.134","0.005","97.765","0.006","1261.3","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[μ-aqua-(μ-4,4'-bipyridine)[μ~5~-3-(3-carboxy-5-carboxylatophenoxy)phthalato]-μ~3~-hydroxido-dinickel(II)]","","- C26 H18 N2 Ni2 O11 -","- C26 H18 N2 Ni2 O11 -","- C52 H36 N4 Ni4 O22 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","1.54178","CuKα","","0.0534","0.0486","","","0.1413","0.1456","","","","","","1.051","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:39",""
"2108687","31.055","0.009","23.792","0.006","16.54","0.004","90","","94.255","0.005","90","","12187","6","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[tetrakis[μ-1,4-bis(pyridin-4-yl)benzene]bis[μ~5~-3-(3,5-dicarboxylatophenoxy)phthalato]tetracobalt(II)] bis[1,4-bis(pyridin-4-yl)benzene]]","","- C128 H85 Co4 N12 O18 -","- C128 H84 Co4 N12 O18 -","- C512 H336 Co16 N48 O72 -","4","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.1677","0.106","","","0.2474","0.28","","","","","","1","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:39",""
"2108688","12.068","0.002","14.523","0.003","14.662","0.003","68.654","0.003","79.061","0.003","75.13","0.003","2300","0.8","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[μ-1,4-bis(pyridin-4-yl)benzene][μ-4-(3,5-dicarboxylatophenoxy)phthalato]dicobalt(II)]","","- C48 H32 Co2 N4 O10 -","- C48 H32 Co2 N4 O10 -","- C96 H64 Co4 N8 O20 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.0657","0.0457","","","0.1368","0.1505","","","","","","1","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:40",""
"2108689","7.4313","0.0001","9.6383","0.0001","29.8978","0.0003","90","","90","","90","","2141.43","0.04","100","0.1","100","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H33 N O2 -","- C26 H33 N O2 -","- C104 H132 N4 O8 -","4","1","","Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof","Charge density analysis of abiraterone acetate","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013244","","x-ray","0.71073","MoKα","","0.0598","0.0555","","","0.1246","0.1268","","","","","","1.067","","","","has coordinates","259106","2020-11-12","05:13:46",""
"2108690","7.4313","0.0001","9.6383","0.0001","29.8978","0.0003","90","","90","","90","","2141.43","0.04","100","0.2","100","0.2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","abiraterone acetate","17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate","","- C26 H33 N O2 -","- C26 H33 N O2 -","- C104 H132 N4 O8 -","4","1","","Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof","Charge density analysis of abiraterone acetate","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013244","","","0.71073","MoKα","","0.043","0.04","","","","0.031","","","","","","1.58","","","","has coordinates,has Fobs","259106","2020-11-12","05:13:47",""
"2108691","3.959","0.002","13.453","0.007","3.969","0.002","90","","90","","90","","211.39","0.19","293","","293","","","","","","","","","4","I m m m","-I 2 2","71","","","","- B Bi4 I O7 -","- B Bi4 I O7 -","- B Bi4 I O7 -","1","0.0625","","Volkov, Sergey; Bubnova, Rimma; Krzhizhanovskaya, Maria; Galafutnik, Lydia","The first bismuth borate oxyiodide, Bi~4~BO~7~I: commensurate or incommensurate?","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012640","","x-ray","0.71073","MoKα","","0.1082","0.0325","","","0.0301","0.041","","","","1.39","1.39","1.1","","","","has coordinates,has Fobs","259107","2020-11-12","05:14:19",""
"2108692","5.558528","","7.837216","","5.547272","","90","","90","","90","","241.658","","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Lanthanum calcium ferrite","Lanthanum calcium iron oxide","","- Ca0.1 Fe La0.9 O3 -","- Ca0.104583 Fe La0.895417 O3 -","- Ca0.418332 Fe4 La3.58167 O12 -","4","0.5","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","powder diffraction","x-ray","1.5406","CuKα~1+2~","","","","","","","","","0.0460144","1.60464","","","","","","","has coordinates","259224","2020-11-24","05:07:20",""
"2108693","5.506428","","7.77618","","5.529845","","90","","90","","90","","236.782","","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Lanthanum calcium ferrite","Lanthanum calcium iron oxide","","- Ca0.4 Fe La0.6 O3 -","- Ca0.4 Fe La0.6 O3 -","- Ca1.6 Fe4 La2.4 O12 -","4","0.5","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","powder diffraction","x-ray","1.5406","CuKα~1+2~","","","","","","","","","0.036557","1.48223","","","","","","","has coordinates","259224","2020-11-24","05:07:25",""
"2108694","5.568011","","7.756535","","5.451495","","90","","90","","90","","235.442","","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Neodymium calcium ferrite","Neodymium calcium iron oxide","","- Ca0.1 Fe Nd0.9 O3 -","- Ca0.1 Fe Nd0.9 O3 -","- Ca0.4 Fe4 Nd3.6 O12 -","4","0.5","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","powder diffraction","x-ray","1.5406","CuKα~1+2~","","","","","","","","","0.0425535","1.37614","","","","","","","has coordinates","259224","2020-11-24","05:07:28",""
"2108695","5.533425","","7.725984","","5.448728","","90","","90","","90","","232.939","","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Neodymium calcium ferrite","Neodymium calcium iron oxide","","- Ca0.4 Fe Nd0.6 O3 -","- Ca0.396764 Fe Nd0.603236 O3 -","- Ca1.58706 Fe4 Nd2.41294 O12 -","4","0.5","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","powder diffraction","x-ray","1.5406","CuKα~1+2~","","","","","","","","","0.0111142","1.17277","","","","","","","has coordinates","259224","2020-11-24","05:07:37",""
"2108696","7.860187","","7.839117","","7.860187","","90","","89.7476","","90","","484.316","","0","","","","","","","","","","","4","P 1","P 1","1","Lanthanum calcium ferrite","Lanthanum calcium iron oxide","","- Ca0.12 Fe La0.88 O3 -","- Ca0.125 Fe La0.875 O3 -","- Ca Fe8 La7 O24 -","8","8","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","","","","","","","","","","","","","","","","","","","","","has coordinates","288219","2023-12-11","21:40:11",""
"2108697","5.570218","","7.839117","","5.545738","","90","","90","","90","","242.158","","0","","","","","","","","","","","4","P -1","-P 1","2","Lanthanum calcium ferrite","Lanthanum calcium iron oxide","","- Ca0.5 Fe La0.5 O3 -","- Ca0.5 Fe La0.5 O3 -","- Ca2 Fe4 La2 O12 -","4","2","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","","","","","","","","","","","","","","","","","","","","","has coordinates","288219","2023-12-11","21:40:11",""
"2108698","7.793071","","7.757502","","7.793071","","90","","88.7865","","90","","471.023","","0","","","","","","","","","","","4","P 1","P 1","1","Neodymium calcium ferrite","Neodymium calcium iron oxide","","- Ca0.12 Fe Nd0.88 O3 -","- Ca0.125 Fe Nd0.875 O3 -","- Ca Fe8 Nd7 O24 -","8","8","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","","","","","","","","","","","","","","","","","","","","","has coordinates","288219","2023-12-11","21:40:11",""
"2108699","5.56858","","7.757502","","5.451869","","90","","90","","90","","235.511","","0","","","","","","","","","","","4","P -1","-P 1","2","Neodymium calcium ferrite","Neodymium calcium iron oxide","","- Ca0.5 Fe Nd0.5 O3 -","- Ca0.5 Fe Nd0.5 O3 -","- Ca2 Fe4 Nd2 O12 -","4","2","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","","","","","","","","","","","","","","","","","","","","","has coordinates","288219","2023-12-11","21:40:11",""
"2108700","4.5226","0.0006","4.5226","0.0006","9.147","0.001","90","","90","","90","","187.09","0.04","296","1","296","1","","","","","","","","2","P 4/n m m :1","P 4ab 2ab -1ab","129","","Lanthanum telluride (1/1.933)","","- La Te1.933 -","- La Te1.933 -","- La2 Te3.866 -","2","0.125","","Poddig, Hagen; Doert, Thomas","Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013797","","x-ray","0.71073","MoKα","","0.0189","0.0189","","","0.0433","0.0433","","","","","","1.248","","","","has coordinates,has Fobs","259225","2020-11-24","05:09:23",""
"2108701","4.4535","0.0005","4.4535","0.0005","9.047","0.001","90","","90","","90","","179.44","0.03","296","1","296","1","","","","","","","","2","P 4/n m m :1","P 4ab 2ab -1ab","129","","Praseodymium telluride (1/1.942)","","- Pr Te1.942 -","- Pr Te1.942 -","- Pr2 Te3.884 -","2","0.125","","Poddig, Hagen; Doert, Thomas","Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013797","","x-ray","0.71073","MoKα","","0.0292","0.0292","","","0.0564","0.0564","","","","","","","","","","has coordinates,has Fobs","259225","2020-11-24","05:09:24",""
"2108702","4.4274","0.0006","4.4274","0.0006","9.029","0.001","90","","90","","90","","176.99","0.04","296","1","296","1","","","","","","","","2","P 4/n m m :1","P 4ab 2ab -1ab","129","","Neodymium telluride (1/1.923)","","- Nd Te1.923 -","- Nd Te1.923 -","- Nd2 Te3.846 -","2","0.125","","Poddig, Hagen; Doert, Thomas","Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013797","","x-ray","0.71073","MoKα","","0.0237","0.0237","","","0.042","0.042","","","","","","","","","","has coordinates,has Fobs","259225","2020-11-24","05:09:24",""
"2108703","8.1016","0.0019","18.473","0.004","9.04","0.02","90","","95.91","0.06","90","","1346","3","296","2","296","","140000","","140000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.213","0.0587","","","0.0608","0.0884","","","","","","1.031","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:10",""
"2108704","8.089","0.007","18.4614","0.0016","9.074","0.009","90","","96.08","0.11","90","","1347.4","1.8","296","2","296","2","150000","","150000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.112","0.0725","","","0.1984","0.2339","","","","","","1.098","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:12",""
"2108705","8.053","0.016","18.47","0.003","9.044","0.017","90","","95.4","0.2","90","","1339","4","296","2","296","2","200000","","200000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1426","0.0783","","","0.2018","0.2498","","","","","","1.057","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:12",""
"2108706","7.982","0.002","18.318","0.003","8.964","0.002","90","","95.08","0.02","90","","1305.5","0.5","296","2","296","2","540000","","540000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1195","0.0788","","","0.2108","0.2571","","","","","","1.073","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:12",""
"2108707","7.965","0.003","18.251","0.002","8.929","0.007","90","","94.85","0.06","90","","1293.4","1.1","296","2","296","2","650000","","650000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1483","0.0563","","","0.1204","0.1656","","","","","","0.999","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108708","7.918","0.015","18.223","0.002","8.897","0.014","90","","94.6","0.2","90","","1280","3","296","2","296","2","770000","","770000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1114","0.0714","","","0.1981","0.231","","","","","","1.077","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108709","7.897","0.002","18.1579","0.0018","8.874","0.005","90","","94.54","0.05","90","","1268.5","0.8","296","2","296","2","850000","","850000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.112","0.0388","","","0.0543","0.0702","","","","","","0.98","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108710","7.8356","0.0016","18.074","0.003","8.88","0.03","90","","94.24","0.07","90","","1254","4","296","2","296","2","1020000","","1020000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1858","0.0764","","","0.1475","0.1976","","","","","","1.082","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108711","7.84","0.012","18.094","0.002","8.82","0.011","90","","94.13","0.16","90","","1248","2","296","2","296","2","1110000","","1110000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1196","0.0793","","","0.2074","0.2387","","","","","","1.1","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108712","7.7755","0.0016","18.017","0.003","8.75","0.03","90","","93.53","0.09","90","","1223","4","296","2","296","2","1400000","","1400000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1677","0.0775","","","0.164","0.2055","","","","","","1.12","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108713","28.1674","0.0005","28.1674","0.0005","4.15209","0.00011","90","","90","","90","","3294.28","0.12","296","0.1","296","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.3 -","- C6 H5 N7 O0.3 -","- C96 H80 N112 O4.8 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0407","0.0371","","","0.1033","0.1077","","","","","","1.048","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108714","28.1659","0.0003","28.1659","0.0003","4.12335","0.00008","90","","90","","90","","3271.13","0.08","250","0.1","250","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.4 -","- C6 H5 N7 O0.4 -","- C96 H80 N112 O6.4 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0374","0.0346","","","0.0974","0.1009","","","","","","1.037","","","","has coordinates","259226","2020-11-24","05:11:14",""
"2108715","28.1314","0.0004","28.1314","0.0004","4.09378","0.0001","90","","90","","90","","3239.72","0.1","200","0.1","200","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.4 -","- C6 H5 N7 O0.4 -","- C96 H80 N112 O6.4 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0376","0.0351","","","0.0976","0.1009","","","","","","1.043","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108716","28.1081","0.0004","28.1081","0.0004","4.06918","0.00011","90","","90","","90","","3214.92","0.11","150","0.1","150","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.4 -","- C6 H5 N7 O0.4 -","- C96 H80 N112 O6.4 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0374","0.0351","","","0.0947","0.0971","","","","","","1.04","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108717","28.0757","0.0005","28.0757","0.0005","4.04859","0.00012","90","","90","","90","","3191.28","0.12","100","0.1","100","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.4 -","- C6 H5 N7 O0.4 -","- C96 H80 N112 O6.4 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0368","0.0353","","","0.0965","0.098","","","","","","1.048","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108718","28.275","0.003","28.275","0.003","4.1124","0.0012","90","","90","","90","","3287.8","1.1","296","2","296","2","100000","","100000","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.5 -","- C6 H5 N7 O0.5 -","- C96 H80 N112 O8 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1997","0.0798","","","0.1513","0.1986","","","","","","1.089","","","","has coordinates","259226","2020-11-24","05:11:14",""
"2108719","28.18","0.006","28.18","0.006","4.0701","0.0017","90","","90","","90","","3232.1","1.7","296","2","296","2","230000","","230000","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.6 -","- C6 H5 N7 O0.6 -","- C96 H80 N112 O9.6 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1858","0.0827","","","0.1868","0.234","","","","","","1.075","","","","has coordinates","259226","2020-11-24","05:11:14",""
"2108720","27.972","0.006","27.972","0.006","3.9991","0.0008","90","","90","","90","","3129","1.1","296","2","296","2","580000","","580000","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.5 -","- C6 H5 N7 O0.5 -","- C96 H80 N112 O8 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.3085","0.0843","","","0.1658","0.2482","","","","","","0.963","","","","has coordinates","259226","2020-11-24","05:11:14",""
"2108721","54.285","0.005","5.5843","0.0003","14.8411","0.001","90","","90","","90","","4499","0.6","90","1","90","1","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C25 H34 O2 S -","- C25 H34 O2 S -","- C200 H272 O16 S8 -","8","2","DK5101","Deptuch, Aleksandra; Jaworska-Gołab, Teresa; Kusz, Joachim; Ksiażek, Maria; Nagao, Keigo; Matsumoto, Takashi; Yamano, Akihito; Ossowska-Chruściel, Mirosława D.; Chruściel, Janusz; Marzec, Monika","Single crystal X-ray structure determination and temperature-dependent structural studies of the smectogenic compound 7OS5","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014481","","","1.54178","CuKα","","0.1542","0.115","","","0.2656","0.2987","","","","","","1.052","","","","has coordinates,has Fobs","259227","2020-11-24","05:12:01",""
"2108722","7.4598","0.0002","7.4598","0.0002","7.4598","0.0001","90","","90","","90","","415.128","0.017","88","1","88","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0099","0.0099","","","0.0133","0.0133","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:26",""
"2108723","7.46","0.0002","7.46","0.0002","7.46","0.0001","90","","90","","90","","415.161","0.017","99.91","0.19","99.91","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.01","0.01","","","0.0138","0.0138","","","","1.06","1.06","1.06","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108724","7.4602","0.0002","7.4602","0.0002","7.4602","0.0001","90","","90","","90","","415.194","0.017","109.99","0.12","109.99","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0112","0.0112","","","0.0159","0.0159","","","","1","1","1","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108725","7.4603","0.0002","7.4603","0.0002","7.4603","0.0002","90","","90","","90","","415.211","0.019","119.9","0.3","119.9","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0081","0.0081","","","0.0107","0.0107","","","","1.02","1.02","1.02","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108726","7.4584","0.0003","7.4584","0.0002","7.4584","0.0002","90","","90","","90","","414.89","0.02","130.02","0.15","130.02","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0114","0.0114","","","0.0167","0.0167","","","","1.05","1.05","1.05","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108727","7.4585","0.0002","7.4585","0.0002","7.4585","0.0001","90","","90","","90","","414.911","0.017","139.9","0.3","139.9","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0116","0.0116","","","0.0164","0.0164","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108728","7.4599","0.0002","7.4599","0.0002","7.4599","0.0001","90","","90","","90","","415.144","0.017","159.97","0.1","159.97","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0106","0.0106","","","0.014","0.014","","","","1.08","1.08","1.08","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108729","7.4608","0.00003","7.4608","0.00003","7.4608","0.00002","90","","90","","90","","415.295","0.003","200.01","0.18","200","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0116","0.0116","","","0.0161","0.0161","","","","1.08","1.08","1.08","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108730","7.4629","0.0001","7.4629","0.0001","7.4629","0.0001","90","","90","","90","","415.645","0.01","293","0.1","293","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0163","0.0163","","","0.0229","0.0229","","","","1.01","1.01","1.01","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108731","5.1732","0.0018","8.286","0.003","22.264","0.008","90","","90","","90","","954.3","0.6","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-Methylhippuric acid polymorph I","2-[(4-Methylbenzoyl)amino]ethanoic acid","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","1","","Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E.","Two conformational polymorphs of 4-methylhippuric acid","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013773","","","0.71073","MoKα","","0.0296","0.027","","","0.0692","0.0713","","","","","","1.031","","","","has coordinates,has Fobs","259229","2020-11-24","05:14:06",""
"2108732","9.59","0.003","8.67","0.003","23.811","0.007","90","","94.364","0.01","90","","1974","1.1","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Methylhippuric acid polymorph II","2-[(4-Methylbenzoyl)amino]ethanoic acid","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C80 H88 N8 O24 -","8","2","","Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E.","Two conformational polymorphs of 4-methylhippuric acid","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013773","","","0.71073","MoKα","","0.1086","0.0486","","","0.0988","0.1217","","","","","","1.023","","","","has coordinates,has Fobs","259229","2020-11-24","05:14:07",""
"2108733","9.4054","0.0008","10.4228","0.0011","11.9607","0.0008","96.683","0.004","95.288","0.003","104.474","0.003","1118.59","0.17","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","C17 H20 N4 S, C6 H6 O","","- C23 H26 N4 O S -","- C23 H26 N4 O S -","- C46 H52 N8 O2 S2 -","2","1","","Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro","A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012779","","","0.0335","electron","","0.3896","0.314","","","0.5996","0.6255","","","","","","3.016","","","","has coordinates,has Fobs","259230","2020-11-24","05:14:35",""
"2108734","9.4051","0.0009","10.4236","0.0011","11.9619","0.0008","96.686","0.004","95.2878","0.0027","104.474","0.003","1118.74","0.18","","","300","","","","100","","","","","5","P -1","-P 1","2","","","","- C23 H26 N4 O S -","- C23 H26 N4 O S -","- C46 H52 N8 O2 S2 -","2","1","","Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro","A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012779","powder diffraction","x-ray","1.5405","Kα~1,2~","","","","","","0.03019","","0.03512","","2.931","","","","","","","has coordinates","259230","2020-11-24","05:14:36",""
"2108735","15.467","0.003","8.9627","0.0014","9.1186","0.0015","90","","124.144","0.0015","90","","1046.2","0.3","100","1","100","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ag3.06 O12 P3 Sc2 -","- Ag3.06 O12 P3 Sc2 -","- Ag12.24 O48 P12 Sc8 -","4","0.5","","Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel","Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system","Acta Crystallographica Section B","2021","77","1","10","22","10.1107/S2052520620014870","","x-ray","0.71073","MoKα","","0.0361","0.0348","","","0.0866","0.0871","","","","","","1.223","","","","has coordinates,has Fobs","261794","2021-02-05","14:51:57",""
"2108736","15.5374","0.0002","8.9703","0.0001","22.5718","0.0003","90","","89.9984","0.0004","90","","3145.95","0.07","200","1","200","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ag3.03 O12 P2 Sc2 -","- Ag3.0342 O12 P3 Sc2 -","- Ag36.4104 O144 P36 Sc24 -","12","1.5","","Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel","Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system","Acta Crystallographica Section B","2021","77","1","10","22","10.1107/S2052520620014870","","x-ray","0.71073","MoKα","","0.0874","0.0316","","","0.0798","0.1073","","","","","","1.04","","","","has coordinates,has Fobs","261794","2021-02-05","14:51:57",""
"2108737","8.9756","0.0004","8.9756","0.0004","22.6248","0.001","90","","90","","120","","1578.49","0.12","295","1","295","1","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- Ag3.05 O12 P3 Sc2 -","- Ag3.0468 O12 P3 Sc2 -","- Ag18.2808 O72 P18 Sc12 -","6","0.166667","","Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel","Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system","Acta Crystallographica Section B","2021","77","1","10","22","10.1107/S2052520620014870","","x-ray","0.71073","MoKα","","0.0189","0.0179","","","0.0432","0.0441","","","","","","1.114","","","","has coordinates,has Fobs","261794","2021-02-05","14:51:57",""
"2108738","8.9671","0.0008","8.9671","0.0008","22.7622","0.0019","90","","90","","120","","1585.1","0.2","520","1","520","1","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- Ag3.02 O12 P3 Sc2 -","- Ag3.0198 O12 P3 Sc2 -","- Ag18.1188 O72 P18 Sc12 -","6","0.166667","","Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel","Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system","Acta Crystallographica Section B","2021","77","1","10","22","10.1107/S2052520620014870","","x-ray","0.71073","MoKα","","0.0523","0.0333","","","0.0654","0.0709","","","","","","1.071","","","","has coordinates,has Fobs","261794","2021-02-05","14:51:57",""
"2108739","4.6455","0.0003","15.9427","0.0008","10.1908","0.0006","90","","95.846","0.004","90","","750.82","0.08","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H10 Cl2 O2 S2 -","- C18 H10 Cl2 O2 S2 -","- C36 H20 Cl4 O4 S4 -","2","0.5","","Sakthidharan, C. P.; Niewa, R.; Zherebtsov, D. A.; Podgornov, F. V.; Matveychuk, Y. V.; Bartashevich, E. V.; Nayfert, S. A.; Adonin, S. A.; Gavrilyak, M. V.; Boronin, V. A.; Polozov, M. A.; Karthikeyan, S.; Sarojadevi, M.; Rajakumar, K.; Prabunathan, P.","Crystal structures and dielectric properties of 4,4'-dimethyl-6,6'-dichlorothioindigo (Pigment Red 181)","Acta Crystallographica Section B","2021","77","1","23","30","10.1107/S2052520620014869","","","0.71073","MoKα","","0.0874","0.0629","","","0.1821","0.2008","","","","","","1.076","","","","has coordinates,has Fobs","261795","2021-02-05","14:52:03",""
"2108740","3.8612","0.0002","8.8249","0.0003","11.2319","0.0005","94.972","0.003","92.244","0.003","90.968","0.003","380.91","0.03","130","2","130","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H10 Cl2 O2 S2 -","- C18 H10 Cl2 O2 S2 -","- C18 H10 Cl2 O2 S2 -","1","0.5","","Sakthidharan, C. P.; Niewa, R.; Zherebtsov, D. A.; Podgornov, F. V.; Matveychuk, Y. V.; Bartashevich, E. V.; Nayfert, S. A.; Adonin, S. A.; Gavrilyak, M. V.; Boronin, V. A.; Polozov, M. A.; Karthikeyan, S.; Sarojadevi, M.; Rajakumar, K.; Prabunathan, P.","Crystal structures and dielectric properties of 4,4'-dimethyl-6,6'-dichlorothioindigo (Pigment Red 181)","Acta Crystallographica Section B","2021","77","1","23","30","10.1107/S2052520620014869","","","1.54178","CuKα","","0.0367","0.0314","","","0.0783","0.0834","","","","","","0.719","","","","has coordinates,has Fobs","261795","2021-02-05","14:52:03",""
"2108741","5.2419","0.0002","15.0825","0.0005","18.4638","0.0006","103.874","0.002","93.756","0.002","97.404","0.002","1398.3","0.09","180","2","180","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H27 F3 N4 O3 -","- C32 H27 F3 N4 O3 -","- C64 H54 F6 N8 O6 -","2","1","","Schneider-Rauber, Gabriela; Arhangelskis, Mihails; Bond, Andrew D.; Ho, Raimundo; Nere, Nandkishor; Bordawekar, Shailendra; Sheikh, Ahmad Y.; Jones, William","Polymorphism and surface diversity arising from stress-induced transformations ‒ the case of multicomponent forms of carbamazepine","Acta Crystallographica Section B","2021","77","1","54","67","10.1107/S2052520620015437","","","0.71073","MoKα","","0.1215","0.0818","","","0.2086","0.2407","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","261793","2021-02-05","14:51:48",""
"2108742","6.905","0.0013","8.394","0.0013","9.339","0.0006","117.56","0.012","102.07","0.02","89.39","0.015","466.94","0.14","14","2","14","2","","","","","","","","4","P -1","-P 1","2","","","","- C7.5 H10 N3 O4 -","- C7.5 H10 N3 O4 -","- C15 H20 N6 O8 -","2","1","LO5078","Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena","Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt","Acta Crystallographica Section B","2021","77","1","31","40","10.1107/S2052520620014365","","","0.71073","MoKα","","0.0623","0.0516","","","0.1175","0.1232","","","","","","1.172","","","","has coordinates,has disorder,has Fobs","261797","2021-02-05","14:52:22",""
"2108743","6.999","0.001","8.378","0.002","9.249","0.002","116.22","0.03","101.88","0.03","91.18","0.03","472.3","0.2","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C7.5 H10 N3 O4 -","- C7.5 H10 N3 O4 -","- C15 H20 N6 O8 -","2","1","","Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena","Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt","Acta Crystallographica Section B","2021","77","1","31","40","10.1107/S2052520620014365","","","0.71073","MoKα","","0.0408","0.0314","","","0.0721","0.0752","","","","","","1.271","","","","has coordinates,has disorder,has Fobs","261797","2021-02-05","14:52:34",""
"2108744","6.98","0.001","8.4","0.002","9.23","0.002","116.4","0.03","101.57","0.03","91.09","0.03","471.3","0.2","295","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C7.5 H10 N3 O4 -","- C7.5 H10 N3 O4 -","- C15 H20 N6 O8 -","2","1","","Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena","Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt","Acta Crystallographica Section B","2021","77","1","31","40","10.1107/S2052520620014365","","","0.71073","MoKα","","0.0731","0.0376","","","0.0664","0.0768","","","","","","0.954","","","","has coordinates,has Fobs","261797","2021-02-05","14:52:47",""
"2108745","7.295","0.001","8.28","0.002","9.249","0.002","115.79","0.03","103.12","0.03","91.91","0.03","484.3","0.2","330","2","330","2","","","","","","","","4","P -1","-P 1","2","","","","- C7.5 H10 N3 O4 -","- C7.5 H10 N3 O4 -","- C15 H20 N6 O8 -","2","1","","Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena","Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt","Acta Crystallographica Section B","2021","77","1","31","40","10.1107/S2052520620014365","","","0.71073","MoKα","","0.0849","0.0498","","","0.1048","0.1162","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","261797","2021-02-05","14:52:50",""
"2108746","19.27","0.003","10.993","0.002","23.917","0.003","90","","107.517","0.011","90","","4831.5","1.3","298","","298","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Ammonium tris(2,2'-bipyridine)cobaltate(II) octamolybdate tetrahydrate","","- C30 H36 Co Mo8 N7 O30 -","- C30 H36 Co Mo8 N7 O30 -","- C120 H144 Co4 Mo32 N28 O120 -","4","1","UM5046","Atencio, Reinaldo; Briceño, Alexander; Bruno-Colmenarez, Julia; Silva, Pedro; Rodríguez, Laura; Sosa, Eleida; Limones, Erick; Pacheco, Yesenia; Cáceres, Julio; Vielma, Joel","Concomitance of octamolybdate isomers in metastable crystal structures isolated using homoleptic Co^II^/Co^III^ complexes as structure-directing templates","Acta Crystallographica Section B","2021","77","1","99","114","10.1107/S2052520620015905","","","0.71069","MoKα","","0.0427","0.0283","","","0.065","0.0703","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","261798","2021-02-05","14:53:04",""
"2108747","11.151","0.004","21.972","0.006","37.57","0.003","90","","97.218","0.016","90","","9132","4","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis[tris(2,2'-bipyridine)cobaltate(II)] sesqui(octamolydate) dodecahydrate","","- C60 H72 Co2 Mo12 N12 O51 -","- C60 H48 Co2 Mo12 N12 O39 -","- C240 H192 Co8 Mo48 N48 O156 -","4","1","UM5046","Atencio, Reinaldo; Briceño, Alexander; Bruno-Colmenarez, Julia; Silva, Pedro; Rodríguez, Laura; Sosa, Eleida; Limones, Erick; Pacheco, Yesenia; Cáceres, Julio; Vielma, Joel","Concomitance of octamolybdate isomers in metastable crystal structures isolated using homoleptic Co^II^/Co^III^ complexes as structure-directing templates","Acta Crystallographica Section B","2021","77","1","99","114","10.1107/S2052520620015905","","","0.71069","MoKα","","0.155","0.0666","","","0.1245","0.1584","","","","","","0.955","","","","has coordinates,has Fobs","261798","2021-02-05","14:53:07",""
"2108748","10.053","0.003","16.408","0.005","15.749","0.004","90","","100.06","0.02","90","","2557.9","1.3","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(2,2'-bipyridine)hemi(octamolybdate)cobaltate(II)","","- C20 H16 Co Mo4 N4 O13 -","- C20 H16 Co Mo4 N4 O13 -","- C80 H64 Co4 Mo16 N16 O52 -","4","1","UM5046","Atencio, Reinaldo; Briceño, Alexander; Bruno-Colmenarez, Julia; Silva, Pedro; Rodríguez, Laura; Sosa, Eleida; Limones, Erick; Pacheco, Yesenia; Cáceres, Julio; Vielma, Joel","Concomitance of octamolybdate isomers in metastable crystal structures isolated using homoleptic Co^II^/Co^III^ complexes as structure-directing templates","Acta Crystallographica Section B","2021","77","1","99","114","10.1107/S2052520620015905","","","0.71069","MoKα","","0.0641","0.0488","","","0.1349","0.1469","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","261798","2021-02-05","14:53:07",""
"2108749","4.41084","0.00004","4.41084","0.00004","9.06779","0.00017","90","","90","","90","","176.418","0.004","298","","298","","","","","","","","Synthesis","4","P -4 21 m","P -4 2ab","113","Sodium ethoxylate; sodium ethanolate","Sodium ethoxide","","- C2 H5 Na O -","- C2 H5 Na O -","- C4 H10 Na2 O2 -","2","0.25","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","2.58848","1.58217","","","","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:29",""
"2108750","11.622","0.006","5.1926","0.0009","17.682","0.006","90","","104.08","0.03","90","","1035","0.7","238","2","238","2","","","101.3","","","","synthesis","4","P 1 21/n 1","-P 2yn","14","sodium ethanolate ethanol disolvate","sodium ethoxide ethanol disolvate","","- C6 H17 Na O3 -","- C6 H17 Na O3 -","- C24 H68 Na4 O12 -","4","1","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","","x-ray","1.54178","CuKα","","0.1691","0.0842","","","0.2178","0.2709","","","","","","0.98","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:30",""
"2108751","4.38439","0.00005","4.38439","0.00005","12.1431","0.0003","90","","90","","90","","233.425","0.007","298","","298","","","","","","","","Synthesis","4","P 4/n m m :2","-P 4a 2a","129","Sodium propoxide, Sodium propanolate","sodium 1-propoxide","","- C3 H7 Na O -","- C3 H7 Na O -","- C6 H14 Na2 O2 -","2","0.125","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","1.647","1.622","","","","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:30",""
"2108752","4.43232","0.00009","4.43232","0.00009","14.0143","0.0008","90","","90","","90","","275.317","0.018","298","","298","","","","","","","","Synthesis","4","P 4/n m m :2","-P 4a 2a","129","Sodium butoxide, sodium n-butanolate","sodium 1-butoxide","","- C4 H9 Na O -","- C4 H9 Na O -","- C8 H18 Na2 O2 -","2","0.125","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","2.34","1.962","","","","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:30",""
"2108753","4.4084","0.0002","4.4084","0.0002","16.9376","0.0012","90","","90","","90","","329.17","0.03","298","","298","","","","","","","","Synthesis","4","P 4/n m m :2","-P 4a 2a","129","Sodium amyloxide, sodium amylate","sodium 2-methyl-2-butoxide","","- C5 H11 Na O -","- C5 H11 Na O -","- C10 H22 Na2 O2 -","2","0.125","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","1.608","1.961","","","","","","","has coordinates,has Fobs","261216","2021-01-26","05:40:30",""
"2108754","21.2073","0.0018","17.1307","0.0013","17.825","0.002","90","","123.871","0.005","90","","5376.8","0.9","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","sodium iso-propoxide iso-pentanol pentasolvate","sodium iso-propoxide iso-pentanol pentasolvate","","- C18 H47 Na O6 -","- C18 H47 Na O6 -","- C144 H376 Na8 O48 -","8","1","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","","x-ray","1.54178","CuKα","","0.1569","0.1215","","","0.3399","0.3669","","","","","","1.163","","","","has coordinates,has disorder,has Fobs","261216","2021-01-26","05:40:30",""
"2108755","23.745","0.005","5.075","0.0011","24.174","0.005","90","","111.589","0.01","90","","2708.7","1","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","sodium propoxide propanol disolvate, sodium n-propanolate n-propanol disolvate","sodium n-propoxide n-propanol disolvate","","- C9 H23 Na O3 -","- C9 H23 Na O3 -","- C72 H184 Na8 O24 -","8","1","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","","x-ray","1.54178","CuKα","","0.1246","0.0954","","","0.2682","0.2984","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","261216","2021-01-26","05:40:30",""
"2108756","10.126","0.0008","6.0299","0.0005","20.6944","0.0018","90","","104.16","","90","","1225.18","0.18","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","sodium tert-amyloxide tert-amylol solvate","sodium 2-methyl-2-butoxide 2-methyl-2-butanol solvate","","- C10 H23 Na O2 -","- C10 H23 Na O2 -","- C40 H92 Na4 O8 -","4","1","","Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas","Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates","Acta Crystallographica Section B","2021","77","1","","","10.1107/S205252062001584X","","x-ray","1.54178","CuKα","","0.0911","0.0574","","","0.147","0.1613","","","","","","1.008","","","","has coordinates","261216","2021-01-26","05:40:30",""
"2108757","8.6896","0.0001","10.891","0.0001","9.596","0.0001","90","","90.075","0.001","90","","908.15","0.016","99.98","0.1","99.98","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","10-Oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","1","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","x-ray","1.54184","CuKα","","0.0346","0.0342","","","0.0844","0.0846","","","","","","1.085","","","","has coordinates,has Fobs","261217","2021-01-26","05:42:10",""
"2108758","8.2707","0.0002","8.9022","0.0002","8.9217","0.0002","90","","90","","90","","656.88","0.03","122.98","0.1","122.98","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Xylitol","(2<i>R</i>,3<i>R</i>,4<i>S</i>)-Pentane-1,2,3,4,5-pentol","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","x-ray","1.54184","CuKα","","0.0283","0.0281","","","0.0763","0.0768","","","","","","1.092","","","","has coordinates,has Fobs","261217","2021-01-26","05:42:10",""
"2108759","13.17921","0.00017","13.20059","0.00019","6.21502","0.00011","90","","90","","90","","1081.25","0.03","123","0.1","123","0.1","","","","","","","","4","I b a m","-I 2 2c","72","Methyluracil","1-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","x-ray","1.54184","CuKα","","0.0347","0.0336","","","0.102","0.1042","","","","","","1.095","","","","has coordinates,has Fobs","261217","2021-01-26","05:42:13",""
"2108760","13.1643","0.0001","13.184","0.0002","6.2067","0.0002","90","","90","","90","","1077.22","0.04","123","","123","","","","","","","","","4","I b a m","-I 2 2c","72","Methyluracil","1-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","x-ray","0.71073","MoKα","","0.0582","0.0444","","","0.1212","0.1294","","","","","","1.071","","","","has coordinates,has Fobs","261217","2021-01-26","05:42:14",""
"2108761","8.6809","0.0006","10.8826","0.0007","9.6214","0.0008","90","","90.15","0.009","90","","908.94","0.11","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","10-Oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","1","","Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof","HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620014936","","","","neutron","","0.0953","0.0953","","","0.22","0.22","","","","","","1.563","","","","has coordinates","261217","2021-01-26","05:42:14",""
"2108762","12.5887","0.0007","6.9","0.0002","18.2523","0.0007","90","","107.227","0.005","90","","1514.31","0.12","100","0.11","100","","","","","","","","","3","C 1 2 1","C 2y","5","myo-inositol-2,3-D-camphor ketal","","","- C16 H26 O6 -","- C16 H26 O6 -","- C64 H104 O24 -","4","1","DQ5049","Savic, Viktor; Eder, Felix; Göb, Christian; Mihovilovic, Marko D.; Stanetty, Christian; Stöger, Berthold","The role of hydrogen bonding in the incommensurate modulation of <i>myo</i>-inositol camphor ketal","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620015929","","x-ray","1.54184","CuKα","","0.0535","0.0444","","","0.1383","0.1429","","","","2.56","2.56","2.09","","","","has coordinates","261218","2021-01-26","05:43:17",""
"2108763","12.8511","0.0002","12.8511","0.0002","12.8511","0.0002","90","","90","","90","","2122.37","0.06","2.5","0.5","2.5","0.5","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","","","- La3 Li6.27 O12 Ta1.09 Zr0.91 -","- La3 Li6.072 O12 Ta1.12 Zr0.88 -","- La24 Li48.576 O96 Ta8.96 Zr7.04 -","8","0.0833333","","Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel","Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)","Acta Crystallographica Section B","2021","77","1","123","130","10.1107/S2052520620016145","","MLZ SR9B (hot source)","0.793","neutron","","0.0396","0.0225","","","0.0341","0.0375","","","","","","0.975","","","","has coordinates,has Fobs","261792","2021-02-05","14:51:41",""
"2108764","12.8592","0.0002","12.8592","0.0002","12.8592","0.0002","90","","90","","90","","2126.38","0.06","200","1","200","1","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","","","- La3 Li6.27 O12 Ta1.09 Zr0.91 -","- La2.961 Li6.072 O12 Ta1.102 Zr0.898 -","- La23.688 Li48.576 O96 Ta8.816 Zr7.184 -","8","0.0833333","","Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel","Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)","Acta Crystallographica Section B","2021","77","1","123","130","10.1107/S2052520620016145","","MLZ SR9B (hot source)","0.793","neutron","","0.0657","0.0271","","","0.0328","0.0413","","","","","","0.974","","","","has coordinates,has Fobs","261792","2021-02-05","14:51:41",""
"2108765","12.8775","0.0002","12.8775","0.0002","12.8775","0.0002","90","","90","","90","","2135.48","0.06","300","1","300","1","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","","","- La3 Li6.27 O12 Ta1.09 Zr0.91 -","- La3.003 Li6.0726 O12 Ta1.088 Zr0.912 -","- La24.024 Li48.5808 O96 Ta8.704 Zr7.296 -","8","0.0833333","","Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel","Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)","Acta Crystallographica Section B","2021","77","1","123","130","10.1107/S2052520620016145","","MLZ SR9B (hot source)","0.793","neutron","","0.0642","0.0259","","","0.0282","0.0328","","","","","","1.01","","","","has coordinates,has Fobs","261792","2021-02-05","14:51:41",""
"2108766","12.9051","0.0002","12.9051","0.0002","12.9051","0.0002","90","","90","","90","","2149.24","0.06","400","2","400","2","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","","","- La3 Li6.27 O12 Ta1.09 Zr0.91 -","- La2.982 Li6.0732 O12 Ta1.092 Zr0.908 -","- La23.856 Li48.5856 O96 Ta8.736 Zr7.264 -","8","0.0833333","","Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel","Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)","Acta Crystallographica Section B","2021","77","1","123","130","10.1107/S2052520620016145","","MLZ SR9B (hot source)","0.793","neutron","","0.1174","0.0464","","","0.0479","0.0653","","","","","","1.352","","","","has coordinates,has Fobs","261792","2021-02-05","14:51:41",""
"2108767","21.221","0.0006","10.308","0.0003","19.4134","0.0005","90","","129.087","0.001","90","","3296.17","0.17","170","","170","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H6 N6 O12 -","- C14 H6 N6 O12 -","- C112 H48 N48 O96 -","8","1","","Liu, Yunzhang; Chen, Lizhen; Wang, Jianlong; Chen, Jun; Wang, Jingqi; Pan, Hongxia","The crystal structure and thermal decomposition kinetics of <i>cis</i>-hexanitrostilbene","Acta Crystallographica Section B","2021","77","1","","","10.1107/S2052520620015371","","","0.71073","MoKα","","0.0567","0.0426","","","0.1043","0.1154","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","261293","2021-01-28","05:58:48",""
"2108768","9.9403","0.0003","11.5796","0.0003","16.0806","0.0005","90","","101.178","0.001","90","","1815.84","0.09","173","2","173","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis{μ-2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[thiocyanatonickel(II)]","","- C34 H32 N8 Ni2 O8 S2 -","- C34 H32 N8 Ni2 O8 S2 -","- C68 H64 N16 Ni4 O16 S4 -","2","0.5","RA5088","Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui","A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis","Acta Crystallographica Section B","2021","77","1","168","181","10.1107/S2052520620016157","","","0.71073","MoKα","","0.0852","0.0664","","","0.1562","0.1706","","","","","","1.049","","","","has coordinates,has Fobs","261791","2021-02-05","14:51:25",""
"2108769","11.6387","0.0004","10.0171","0.0004","14.794","0.0006","90","","96.348","0.002","90","","1714.2","0.11","173","2","173","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis{μ-2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[azidonickel(II)]","","- C32 H32 N12 Ni2 O8 -","- C32 H32 N12 Ni2 O8 -","- C64 H64 N24 Ni4 O16 -","2","0.5","RA5088","Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui","A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis","Acta Crystallographica Section B","2021","77","1","168","181","10.1107/S2052520620016157","","","1.54178","CuKα","","0.0679","0.057","","","0.1587","0.1752","","","","","","1.074","","","","has coordinates,has Fobs","261791","2021-02-05","14:51:25",""
"2108770","9.5255","0.0011","17.0181","0.0016","11.2611","0.0011","90","","93.25","0.01","90","","1822.6","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[[{2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}nickel(II)]-μ-dicyanamidato]","","- C18 H16 N6 Ni O4 -","- C18 H16 N6 Ni O4 -","- C72 H64 N24 Ni4 O16 -","4","1","RA5088","Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui","A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis","Acta Crystallographica Section B","2021","77","1","168","181","10.1107/S2052520620016157","","","0.71073","MoKα","","0.1275","0.077","","","0.1517","0.1789","","","","","","1.03","","","","has coordinates,has Fobs","261791","2021-02-05","14:51:25",""
"2108771","6.7703","0.0004","11.8624","0.0005","6.7705","0.0004","90","","108.512","0.006","90","","515.62","0.05","293","","293","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- Cu2 Ge Se3 -","- Cu2 Ge Se3 -","- Cu8 Ge4 Se12 -","4","1","","Dugarte-Dugarte, Analio; Ramírez Pineda, Nahum; Nieves, Luis; Henao, José Antonio; Díaz de Delgado, Graciela; Delgado, José Miguel","The crystal structure of Cu~2~GeSe~3~ and the structure-types of the I~2~-IV-VI~3~ family of semiconducting compounds","Acta Crystallographica Section B","2021","77","1","158","167","10.1107/S2052520620016571","","x-ray","0.71075","MoKα","","0.0311","0.027","","","0.0741","0.077","","","","","","1.163","","","","has coordinates,has Fobs","261796","2021-02-05","14:52:10",""
"2108772","8.2993","0.0003","8.9697","0.0004","8.9693","0.0004","90","","90","","90","","667.69","0.05","286","0.1","286","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","UM5047","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","x-ray","0.71073","MoKα","","0.0369","0.0328","","","0.0754","0.0788","","","","","","1.064","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108773","8.2694","0.0003","8.9403","0.0012","8.8438","0.0009","90","","90","","90","","653.83","0.11","296","1","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0282","0.0241","","","0.0538","0.0566","","","","","","1.122","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108774","8.2305","0.0002","8.8992","0.0011","8.7624","0.0008","90","","90","","90","","641.8","0.1","296","1","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0263","0.0236","","","0.0575","0.0596","","","","","","1.127","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108775","8.2213","0.0004","8.883","0.002","8.7242","0.0017","90","","90","","90","","637.13","0.19","296","1","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0235","0.0227","","","0.0509","0.0515","","","","","","1.209","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108776","8.204","0.002","8.854","0.002","8.6809","0.0007","90","","90","","90","","630.6","0.2","296","0.5","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0512","0.0339","","","0.0681","0.0765","","","","","","1.087","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108777","8.154","0.0005","8.7964","0.0016","8.561","0.0019","90","","90","","90","","614.04","0.18","296","0.6","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0568","0.0395","","","0.0583","0.0634","","","","","","1.09","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108778","8.105","0.009","8.752","0.006","8.462","0.002","90","","90","","90","","600.3","0.8","296","0.1","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.1025","0.0544","","","0.1187","0.1382","","","","","","1.036","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108779","8.0845","0.0008","8.67","0.02","8.3725","0.0011","90","","90","","90","","586.9","1.4","296","0.2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0811","0.0409","","","0.0726","0.0879","","","","","","1.215","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108780","8.0696","0.0015","8.65","0.05","8.309","0.002","90","","90","","90","","580","3","296","0.2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0965","0.052","","","0.1061","0.1243","","","","","","1.164","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108781","8.0108","0.0004","8.627","0.0005","8.263","0.008","90","","90","","90","","571","0.6","293","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.0446","0.0259","","","0.0411","0.0464","","","","","","1.055","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108782","7.9846","0.0014","8.6043","0.0011","8.179","0.012","90","","90","","90","","561.9","0.8","296","0.2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Safari, Fatemeh; Katrusiak, Andrzej","Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000445","","","0.71073","MoKα","","0.1268","0.0547","","","0.0696","0.0827","","","","","","1.014","","","","has coordinates,has Fobs","262343","2021-03-02","06:04:19",""
"2108783","7.2924","0.0005","7.445","0.0005","8.0936","0.0006","97.966","0.007","103.385","0.007","115.659","0.005","370.76","0.05","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Diaquabis(1-methyl-4-oxidopyridinium-3-carboxylato)zinc(II)","","- C14 H16 N2 O8 Zn -","- C14 H16 N2 O8 Zn -","- C14 H16 N2 O8 Zn -","1","0.5","LO5086","May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra","Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000299","","","1.54187","CuKα","","0.0292","0.0286","","","0.0747","0.0751","","","","","","1.164","","","","has coordinates,has Fobs","262344","2021-03-02","06:05:09",""
"2108784","8.2959","0.0003","10.1989","0.0004","10.3466","0.0004","70.187","0.005","82.585","0.006","79.659","0.006","808.01","0.06","138","2","138","2","","","","","","","","5","P -1","-P 1","2","","Aquabis(1,6-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II)","","- C16 H18 N2 O7 Zn -","- C16 H18 N2 O7 Zn -","- C32 H36 N4 O14 Zn2 -","2","1","LO5086","May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra","Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000299","","","1.54187","CuKα","","0.0364","0.0343","","","0.0863","0.0876","","","","","","1.073","","","","has coordinates,has Fobs","262344","2021-03-02","06:05:10",""
"2108785","10.8962","0.0004","10.3334","0.0003","16.6916","0.0007","90","","108.435","0.001","90","","1782.94","0.11","103","2","103","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Aquabis(1,5-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II) dihydrate","","- C16 H22 N2 O9 Zn -","- C16 H22 N2 O9 Zn -","- C64 H88 N8 O36 Zn4 -","4","0.5","LO5086","May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra","Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000299","","","0.71073","MoKα","","0.0284","0.028","","","0.0743","0.0746","","","","","","1.186","","","","has coordinates,has Fobs","262344","2021-03-02","06:05:10",""
"2108786","7.9237","0.0005","8.574","0.0005","12.3954","0.0008","84.248","0.002","74.706","0.002","85.908","0.002","807.32","0.09","103","2","103","2","","","","","","","","5","P -1","-P 1","2","","Bis(μ-1-methyl-3-oxidopyridinium-4-carboxylato)bis[aqua(1-methyl-3-oxidopyridinium-4-carboxylato)zinc(II)] tetrahydrate'","","- C28 H36 N4 O18 Zn2 -","- C28 H36 N4 O18 Zn2 -","- C28 H36 N4 O18 Zn2 -","1","0.5","LO5086","May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra","Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000299","","","0.71073","MoKα","","0.0261","0.0244","","","0.0607","0.0632","","","","","","1.099","","","","has coordinates,has Fobs","262344","2021-03-02","06:05:10",""
"2108787","18.1614","0.0005","22.1885","0.0006","17.1716","0.0005","90","","110.894","0.003","90","","6464.7","0.3","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II) triscyanotris(hydrogen cyanide)ferrate(II)‒phenazine‒water (1/2/2)","","- C72 H52 Fe2 N22 O2 -","- C72 H52 Fe2 N22 O2 -","- C288 H208 Fe8 N88 O8 -","4","1","AW5051","Cvrtila, Ivica; Stilinović, Vladimir","Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000275","","","0.71073","MoKα","","0.0847","0.0313","","","0.0522","0.0568","","","","","","0.74","","","","has coordinates,has Fobs","262992","2021-03-11","06:03:10",""
"2108788","14.2252","0.0006","16.1364","0.0006","16.2813","0.0007","89.859","0.003","67.664","0.004","68.977","0.004","3187.7","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II) triscyanotris(hydrogen cyanide)ferrate(II)‒phenazine‒water (1/2/2)","","- C72 H52 Fe2 N22 O2 -","- C72 H52 Fe2 N22 O2 -","- C144 H104 Fe4 N44 O4 -","2","1","AW5051","Cvrtila, Ivica; Stilinović, Vladimir","Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000275","","","0.71073","MoKα","","0.0551","0.0363","","","0.0889","0.0923","","","","","","0.937","","","","has coordinates,has Fobs","262992","2021-03-11","06:03:22",""
"2108789","18.631","0.004","37.41","0.009","9.272","0.0008","90","","90.063","0.009","90","","6462","2","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Sodium aluminophosphate","Sodium aluminophosphate","","- Al3 Na6 O20 P5 -","- Al3 Na6 O20 P5 -","- Al48 Na96 O320 P80 -","16","2","","Yakubovich, Olga V.; Kiriukhina, Galina V.; Volkov, Anatoliy S.; Dimitrova, Olga V.; Borovikova, Elena Yu.","Novel aluminophosphate Na~6~[Al~3~P~5~O~20~] with the original microporous crystal structure established in the study of a pseudomerohedric microtwin","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001785","","","0.71073","MoKα","","0.0707","0.067","","","0.1501","0.1516","","","","","","1.191","","","","has coordinates,has Fobs","263023","2021-03-13","05:55:37",""
"2108790","12.0026","0.001","6.7859","0.0006","9.1005","0.0011","90","","88.835","0.009","90","","741.07","0.13","290","0.1","290","0.1","","","","","","","","6","P 1 2/a 1","-P 2ya","13","","","","- C3 H17 Al N2 O14 S2 -","- C3 H17 Al N2 O14 S2 -","- C6 H34 Al2 N4 O28 S4 -","2","0.5","","Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław","Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001256","","","0.71073","MoKα","","0.0673","0.0498","","","0.1154","0.1214","","","","","","0.972","","","","has coordinates,has Fobs","263024","2021-03-13","05:56:11",""
"2108791","6.8748","0.0005","6.8748","0.0005","9.155","0.0012","90","","90","","120","","374.72","0.06","345","0.1","345","0.1","","","","","","","","6","P -3 m 1","-P 3 2""","164","Imidazolium hexa-aqua-aluminium disulphate","","","- C3 H17 Al N2 O14 S2 -","- C3 H16.9998 Al N1.9998 O14 S2 -","- C3 H16.9998 Al N1.9998 O14 S2 -","1","0.0833333","","Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław","Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001256","","","0.71073","MoKα","","0.0396","0.0339","","","0.0779","0.0793","","","","","","1.12","","","","has coordinates,has Fobs","263024","2021-03-13","05:56:12",""
"2108792","6.868","0.0004","6.868","0.0004","9.1617","0.001","90","","90","","120","","374.25","0.05","350","0.1","350","0.1","","","","","","","","6","P -3 m 1","-P 3 2""","164","Imidazolium hexa-aqua-aluminium disulphate","","","- C3 H17 Al N2 O14 S2 -","- C3 H16.9998 Al N1.9998 O14 S2 -","- C3 H16.9998 Al N1.9998 O14 S2 -","1","0.0833333","","Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław","Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001256","","","0.71073","MoKα","","0.0365","0.03","","","0.0777","0.08","","","","","","1.114","","","","has coordinates,has Fobs","263024","2021-03-13","05:56:12",""
"2108793","7.7498","0.0004","11.794","0.0006","17.2849","0.0007","90","","90","","90","","1579.86","0.13","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H19 N3 O2 -","- C16 H19 N3 O2 -","- C64 H76 N12 O8 -","4","1","","Meenatchi, Venkatasamy; Subramanian Siva; Meenakshisundaram, SP; Cheng, Liang","Synthesis, crystal growth, characterization and DFT investigation of a nonlinear optically active cuminaldehyde derivative hydrazone","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001517","","","0.71073","MoKα","","0.0578","0.0447","","","0.1119","0.1218","","","","","","1.053","","","","has coordinates,has Fobs","263112","2021-03-18","06:01:32",""
"2108794","7.905","0.002","12.723","0.003","14.678","0.004","90","","90","","90","","1476.2","0.7","99.98","0.13","99.98","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C12 H14 Cu N5 O3 S -","- C11.9985 H14 Cu N5 O3 S -","- C47.994 H56 Cu4 N20 O12 S4 -","4","1","XK5077","Kowalska, Dorota A.; Kinzhybalo, Vasyl; Slyvka, Yuriy I.; Wołcyrz, Marek","Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621001244","","x-ray","0.71073","MoKα","","0.0504","0.0376","","","0.0665","0.0687","","","","1.76","1.76","1.64","","","","has coordinates,has Fobs","263113","2021-03-18","06:02:12",""
"2108795","19.405","0.002","7.0885","0.0009","5.3988","0.0006","90","","96.739","0.011","90","","737.49","0.15","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba0.08 Ca0.16 Fe0.38 K0.36 Mg0.1 Mn0.18 Na2.77 O18 Si4 Sr1.45 Ti2.52 -","- Ba0.08 Ca0.16 Fe0.38 K0.36 Mg0.1 Mn0.18 Na2.77 O18 Si4 Sr1.45 Ti2.52 -","- Ba0.16 Ca0.32 Fe0.76 K0.72 Mg0.2 Mn0.36 Na5.54 O36 Si8 Sr2.9 Ti5.04 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.056","0.0509","","","0.055","0.0565","","","","1.5","1.5","1.46","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:34",""
"2108796","19.769","0.0007","7.1076","0.0001","5.4065","0.0002","90","","96.731","0.003","90","","754.43","0.04","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba0.87 Ca0.17 Fe0.36 K0.45 Mg0.08 Mn0.24 Na2.46 O18 Si4 Sr0.51 Ti2.86 -","- Ba0.87 Ca0.17 Fe0.36 K0.45 Mg0.08 Mn0.24 Na2.46 O18 Si4 Sr0.51 Ti2.86 -","- Ba1.74 Ca0.34 Fe0.72 K0.9 Mg0.16 Mn0.48 Na4.92 O36 Si8 Sr1.02 Ti5.72 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.0304","0.0302","","","0.0496","0.0497","","","","1.87","1.87","1.87","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:35",""
"2108797","19.2231","0.0005","7.0832","0.0002","5.3907","0.0001","90","","96.859","0.002","90","","728.75","0.03","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba0 Ca0.15 Fe0.13 K0.09 Mg0.05 Mn0.35 Na2.8 O18 Si4 Sr1.5 Ti2.82 -","- Ca0.15 Fe0.13 K0.09 Mg0.05 Mn0.35 Na2.8 O18 Si4 Sr1.5 Ti2.82 -","- Ca0.3 Fe0.26 K0.18 Mg0.1 Mn0.7 Na5.6 O36 Si8 Sr3 Ti5.64 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.0283","0.0266","","","0.039","0.0396","","","","1.47","1.47","1.46","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:35",""
"2108798","19.8574","0.0005","7.1034","0.0001","5.4063","0.0001","90","","96.611","0.002","90","","757.52","0.03","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba1.15 Ca0.17 Fe0.53 K0.41 Mg0.12 Mn0.12 Na2.7 O18 Si4 Sr0.27 Ti2.53 -","- Ba1.15 Ca0.17 Fe0.53 K0.41 Mg0.12 Mn0.12 Na2.7 O18 Si4 Sr0.27 Ti2.53 -","- Ba2.3 Ca0.34 Fe1.06 K0.82 Mg0.24 Mn0.24 Na5.4 O36 Si8 Sr0.54 Ti5.06 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.0294","0.0293","","","0.0706","0.0707","","","","2.17","2.17","2.17","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:35",""
"2108799","19.2616","0.0007","7.0663","0.0002","5.3735","0.0002","90","","96.698","0.004","90","","726.39","0.04","293","","293","","","","","","","","","11","C 1 2/m 1","-C 2y","12","","","","- Ba0.05 Ca0.09 Fe0.46 K0.1 Mg0.17 Mn0.17 Na3.1 O18 Si4 Sr1.4 Ti2.43 -","- Ba0.05 Ca0.09 Fe0.46 K0.1 Mg0.17 Mn0.17 Na3.1 O18 Si4 Sr1.4 Ti2.43 -","- Ba0.1 Ca0.18 Fe0.92 K0.2 Mg0.34 Mn0.34 Na6.2 O36 Si8 Sr2.8 Ti4.86 -","2","0.25","","Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.","Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study","Acta Crystallographica Section B","2021","77","2","","","10.1107/S2052520621000354","","x-ray","0.71075","MoKα","","0.0491","0.0411","","","0.0559","0.057","","","","1.78","1.78","1.69","","","","has coordinates,has Fobs","263389","2021-03-27","05:57:35",""
"2108800","22.9802","0.001","4.7448","0.0002","12.2026","0.0006","90","","96.534","0.002","90","","1321.89","0.1","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4'-Iodo-2-fluorochalcone","(2<i>E</i>)-3-(2-Fluorophenyl)-1-(4-iodophenyl)prop-2-en-1-one","","- C15 H10 F I O -","- C15 H10 F I O -","- C60 H40 F4 I4 O4 -","4","1","BM5139","Hamilton, Victoria; Harris, Connah; Hall, Charlie L.; Potticary, Jason; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Pridmore, Natalie E.; Sparkes, Hazel A.; Hall, Simon R.","Structural effects of halogen bonding in iodochalcones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621002961","","","0.71073","MoKα","","0.0294","0.0235","","","0.0544","0.0566","","","","","","1.049","","","","has coordinates,has Fobs","265211","2021-05-14","04:50:24",""
"2108801","6.12","0.0002","10.7976","0.0003","20.3875","0.0007","103.101","0.002","95.16","0.002","98.186","0.002","1288.32","0.07","100","","100","","","","","","","","","5","P -1","-P 1","2","4'-Iodo-3-fluorochalcone","(2<i>E</i>)-3-(3-Fluorophenyl)-1-(4-iodophenyl)prop-2-en-1-one","","- C15 H10 F I O -","- C15 H10 F I O -","- C60 H40 F4 I4 O4 -","4","2","","Hamilton, Victoria; Harris, Connah; Hall, Charlie L.; Potticary, Jason; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Pridmore, Natalie E.; Sparkes, Hazel A.; Hall, Simon R.","Structural effects of halogen bonding in iodochalcones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621002961","","","0.71073","MoKα","","0.029","0.0222","","","0.0491","0.0512","","","","","","1.042","","","","has coordinates,has Fobs","265211","2021-05-14","04:50:25",""
"2108802","17.9016","0.0007","5.8824","0.0002","25.4871","0.0009","90","","94.427","0.002","90","","2675.9","0.17","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4'-Iodo-4-nitrochalcone","(2<i>E</i>)-1-(4-Iodophenyl)-3-(4-nitrophenyl)prop-2-en-1-one","","- C15 H10 I N O3 -","- C15 H10 I N O3 -","- C120 H80 I8 N8 O24 -","8","2","","Hamilton, Victoria; Harris, Connah; Hall, Charlie L.; Potticary, Jason; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Pridmore, Natalie E.; Sparkes, Hazel A.; Hall, Simon R.","Structural effects of halogen bonding in iodochalcones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621002961","","","0.71073","MoKα","","0.0464","0.0312","","","0.0661","0.0717","","","","","","1.029","","","","has coordinates,has Fobs","265211","2021-05-14","04:50:25",""
"2108803","7.0258","0.0003","17.1769","0.0005","8.1463","0.0007","90","","108.886","0.005","90","","930.18","0.1","297.1","0.4","297.1","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- As0.201 H10 O21 P0.799 Pb2 U3 -","- As1.166 H10 O21 P0.834 Pb2 U3 -","- As2.332 H20 O42 P1.668 Pb4 U6 -","2","0.5","","Plášil, Jakub; Petříček, Václav; Škácha, Pavel","Crystal structure of the uranyl arsenate mineral hügelite, Pb~2~(UO~2~)~3~O~2~(AsO~4~)~2~(H~2~O)~5~, revisited: a correct unit cell, twinning and hydrogen bonding","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004091","","x-ray","0.71073","MoKα","","0.075","0.0482","","","0.1181","0.1373","","","","1.1145","1.1145","1.067","","","","has coordinates","265241","2021-05-15","04:29:25",""
"2108804","7.0189","0.0007","17.137","0.001","8.131","0.001","90","","108.9","0.01","90","","925.29","0.17","296.8","","296.8","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- As0.195 O21 P0.805 Pb2 U3 -","- As1.194 O21 P0.806 Pb2 U3 -","- As2.388 O42 P1.612 Pb4 U6 -","2","0.5","","Plášil, Jakub; Petříček, Václav; Škácha, Pavel","Crystal structure of the uranyl arsenate mineral hügelite, Pb~2~(UO~2~)~3~O~2~(AsO~4~)~2~(H~2~O)~5~, revisited: a correct unit cell, twinning and hydrogen bonding","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004091","","x-ray","0.71073","MoKα","","0.1591","0.0763","","","0.1837","0.2263","","","","1.6968","1.6968","1.49","","","","has coordinates","265242","2021-05-15","04:29:58",""
"2108805","6.2484","0.0003","13.7976","0.0005","32.4874","0.0012","90","","90","","90","","2800.8","0.2","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1-Phenylethanaminium 4-(2,4,6-triisopropylbenzoyl)benzoate","","- C31 H39 N O3 -","- C31 H39 N O3 -","- C124 H156 N4 O12 -","4","1","EB5068","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.1232","0.0615","","","0.1044","0.1243","","","","","","1.022","","","","has coordinates,has Fobs","265498","2021-05-26","05:02:21",""
"2108806","6.2711","0.0003","13.7242","0.0007","32.5405","0.0013","90","","90","","90","","2800.6","0.2","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.882 N O3 -","- C124 H155.528 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.1554","0.0691","","","0.1079","0.1335","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:22",""
"2108807","6.2975","0.0005","13.6726","0.0012","32.5998","0.0019","90","","90","","90","","2806.9","0.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.721 N O3 -","- C124 H154.884 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2021","0.0772","","","0.1273","0.1712","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:22",""
"2108808","6.3387","0.0005","13.5668","0.001","32.6429","0.0016","90","","90","","90","","2807.2","0.3","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.56 N O3 -","- C124 H154.24 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2566","0.0855","","","0.1319","0.1888","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:22",""
"2108809","6.3595","0.0005","13.5442","0.0011","32.6718","0.0016","90","","90","","90","","2814.2","0.3","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31.023 H38.425 N O3.003 -","- C124.092 H153.7 N4 O12.012 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.26","0.0959","","","0.1412","0.1948","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:22",""
"2108810","6.3663","0.0006","13.5168","0.0012","32.6694","0.0018","90","","90","","90","","2811.3","0.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.381 N O3 -","- C124 H153.524 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2591","0.0898","","","0.1486","0.2108","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108811","6.3696","0.0005","13.4941","0.001","32.6553","0.0015","90","","90","","90","","2806.8","0.3","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C30.977 H38.303 N O2.997 -","- C123.908 H153.212 N4 O11.988 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2673","0.0941","","","0.1279","0.1817","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108812","6.3861","0.0005","13.4799","0.001","32.6933","0.0017","90","","90","","90","","2814.4","0.3","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.305 N O3 -","- C124 H153.22 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2777","0.0898","","","0.145","0.2103","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108813","6.392","0.001","13.4462","0.0018","32.676","0.003","90","","90","","90","","2808.4","0.6","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.264 N O3 -","- C124 H153.056 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2725","0.0912","","","0.1557","0.2186","","","","","","1.013","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108814","6.401","0.002","13.422","0.004","32.51","0.009","90","","90","","90","","2793.1","1.4","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.209 N O3 -","- C124 H152.836 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2813","0.0921","","","0.171","0.2469","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108815","6.1975","0.0008","13.744","0.003","32.378","0.017","90","","90","","90","","2757.9","1.6","299","2","299","2","100000","","100000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H39 N O3 -","- C124 H156 N4 O12 -","4","1","EB5068","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2058","0.0846","","","0.112","0.1504","","","","","","1.02","","","","has coordinates,has Fobs","265498","2021-05-26","05:02:23",""
"2108816","5.9706","0.001","13.368","0.004","31.832","0.008","90","","90","","90","","2540.7","1.1","299","2","299","2","750000","","750000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H39 N O3 -","- C124 H156 N4 O12 -","4","1","EB5068","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.70932","MoKα","","0.1559","0.0668","","","0.1293","0.1646","","","","","","1.038","","","","has coordinates,has Fobs","265498","2021-05-26","05:02:23",""
"2108817","5.9793","0.001","13.334","0.004","31.884","0.008","90","","90","","90","","2542","1.1","299","2","299","2","750000","","750000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.931 N O3 -","- C124 H155.724 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.70932","MoKα","","0.1729","0.0691","","","0.148","0.1886","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108818","5.9907","0.0012","13.301","0.005","31.928","0.009","90","","90","","90","","2544.1","1.3","299","2","299","2","750000","","750000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.745 N O3 -","- C124 H154.98 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.70932","MoKα","","0.2104","0.0785","","","0.1593","0.2033","","","","","","0.996","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108819","6.2884","0.0003","13.7572","0.0005","32.703","0.0013","90","","90","","90","","2829.2","0.2","299","2","299","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.74 N O3 -","- C124 H154.96 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.0806","0.0539","","","0.1044","0.1143","","","","","","1.082","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108820","5.9414","0.0008","13.381","0.003","31.662","0.018","90","","90","","90","","2517.2","1.6","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H39 N O3 -","- C124 H156 N4 O12 -","4","1","EB5068","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.1702","0.0676","","","0.119","0.1639","","","","","","1.061","","","","has coordinates,has Fobs","265498","2021-05-26","05:02:23",""
"2108821","5.9654","0.001","13.321","0.004","31.75","0.02","90","","90","","90","","2523","1.8","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.909 N O3 -","- C124 H155.636 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.1821","0.0745","","","0.1188","0.16","","","","","","1.023","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108822","5.9717","0.0012","13.299","0.005","31.81","0.03","90","","90","","90","","2526","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.87 N O3 -","- C124 H155.48 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2206","0.0877","","","0.1662","0.2473","","","","","","1.015","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108823","5.9814","0.0012","13.288","0.005","31.81","0.03","90","","90","","90","","2528","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.842 N O3 -","- C124 H155.368 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2153","0.0835","","","0.1295","0.1815","","","","","","1.012","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108824","5.985","0.0011","13.301","0.004","31.82","0.03","90","","90","","90","","2533","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.81 N O3 -","- C124 H155.24 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2337","0.0873","","","0.161","0.2342","","","","","","1.056","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108825","5.9831","0.0015","13.294","0.004","31.84","0.03","90","","90","","90","","2533","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.77 N O3 -","- C124 H155.08 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2541","0.0857","","","0.1817","0.2621","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108826","5.9808","0.0013","13.293","0.004","31.84","0.03","90","","90","","90","","2531","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31.013 H38.692 N O3.001 -","- C124.052 H154.768 N4 O12.004 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2485","0.0846","","","0.1682","0.2358","","","","","","0.991","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108827","5.987","0.0015","13.257","0.005","31.84","0.03","90","","90","","90","","2527","3","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31 H38.633 N O3 -","- C124 H154.532 N4 O12 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.2887","0.0998","","","0.1902","0.2801","","","","","","0.993","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108828","5.997","0.002","13.267","0.007","31.79","0.05","90","","90","","90","","2529","4","299","2","299","2","1000000","","1000000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31.013 H38.612 N O3.001 -","- C124.052 H154.448 N4 O12.004 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","","0.71073","MoKα","","0.3134","0.099","","","0.1836","0.2841","","","","","","0.974","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108829","5.956","0.0005","13.3207","0.0011","31.89","0.03","90","","90","","90","","2530","2","295","2","295","","1500000","","1500000","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C31 H39 N O3 -","- C31.013 H38.683 N O3.001 -","- C124.052 H154.732 N4 O12.004 -","4","1","","Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona","Structural reasons for the formation of multicomponent products and the influence of high pressure","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621004492","","x-ray","0.6889","synchrotron","","0.1224","0.0794","","","0.2202","0.2555","","","","","","0.982","","","","has coordinates,has disorder,has Fobs","265498","2021-05-26","05:02:23",""
"2108830","9.6282","0.0003","9.5416","0.0004","11.6064","0.0004","90","","99.863","0.003","90","","1050.5","0.07","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H13 N3 O -","- C12 H13 N3 O -","- C48 H52 N12 O4 -","4","1","","Tojiboev, Akmaljon G.; Elmuradov, Burkhon Zh.; Mouhib, Halima; Turgunov, Kambarali K.; Abdurazakov, Askar Sh.; Makhmadiyarova, Charos E.; Tashkhodjaev, Bakhodir; Mirzaev, Sirojiddin Z.","Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-b]quinazolin-11-ones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621003498","","","1.54184","CuKα","","0.0816","0.0562","","","0.1563","0.1725","","","","","","1.078","","","","has coordinates,has Fobs","265499","2021-05-26","05:05:03",""
"2108831","13.0177","0.0003","5.6433","0.0014","15.4366","0.0004","90","","105.949","0.003","90","","1090.4","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H11 N3 O3 -","- C12 H11 N3 O3 -","- C48 H44 N12 O12 -","4","1","","Tojiboev, Akmaljon G.; Elmuradov, Burkhon Zh.; Mouhib, Halima; Turgunov, Kambarali K.; Abdurazakov, Askar Sh.; Makhmadiyarova, Charos E.; Tashkhodjaev, Bakhodir; Mirzaev, Sirojiddin Z.","Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-b]quinazolin-11-ones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621003498","","","1.54184","CuKα","","0.0519","0.0398","","","0.1113","0.1182","","","","","","1.057","","","","has coordinates,has Fobs","265499","2021-05-26","05:05:04",""
"2108832","10.6548","0.0003","12.6232","0.0003","22.9326","0.0006","90","","91.457","0.003","90","","3083.38","0.14","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H17 N3 O2 -","- C19 H17 N3 O2 -","- C152 H136 N24 O16 -","8","2","","Tojiboev, Akmaljon G.; Elmuradov, Burkhon Zh.; Mouhib, Halima; Turgunov, Kambarali K.; Abdurazakov, Askar Sh.; Makhmadiyarova, Charos E.; Tashkhodjaev, Bakhodir; Mirzaev, Sirojiddin Z.","Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-b]quinazolin-11-ones","Acta Crystallographica Section B","2021","77","3","","","10.1107/S2052520621003498","","","1.54184","CuKα","","0.071","0.0448","","","0.1061","0.1178","","","","","","0.965","","","","has coordinates,has Fobs","265499","2021-05-26","05:05:05",""
"2108833","7.5022","0.0004","14.2259","0.0006","10.4517","0.0006","90","","109.931","0.006","90","","1048.65","0.1","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H28 Br2 Ca O12 -","- C12 H28 Br2 Ca O12 -","- C24 H56 Br4 Ca2 O24 -","2","1","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Beccari, Fabio; Canepa, Carlo; Cariati, Elena; Cioci, Alma; Lo Presti, Leonardo","Crystal structure or chemical composition of salt‒sugar-based metal‒organic frameworks: what are the nonlinear optical properties due to?","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004637","","x-ray","1.54184","CuKα","","0.042","0.035","","","0.0713","0.0764","","","","","","1.057","","","","has coordinates,has Fobs","267320","2021-07-07","04:44:29",""
"2108834","7.6384","0.0003","14.4621","0.0004","10.749","0.0003","90","","109.233","0.004","90","","1121.14","0.07","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H28 Ca I2 O12 -","- C12 H28 Ca I2 O12 -","- C24 H56 Ca2 I4 O24 -","2","1","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Beccari, Fabio; Canepa, Carlo; Cariati, Elena; Cioci, Alma; Lo Presti, Leonardo","Crystal structure or chemical composition of salt‒sugar-based metal‒organic frameworks: what are the nonlinear optical properties due to?","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004637","","x-ray","1.54184","CuKα","","0.0332","0.0316","","","0.078","0.0792","","","","","","1.039","","","","has coordinates,has Fobs","267320","2021-07-07","04:44:29",""
"2108835","12.1709","0.0004","14.5397","0.0005","8.2078","0.0002","90","","105.485","0.001","90","","1399.74","0.08","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","3-(iodomethyl)-2,3-dihydro-[1,4]thiazino[2,3,4-ij]quinolin-4-ium monoiodide","","","- C12 H11 I2 N S -","- C12 H11 I2 N S -","- C48 H44 I8 N4 S4 -","4","1","","Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina","The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004571","","","0.41426","synchrotron","","0.0248","0.022","","","0.0555","0.0568","","","","","","1.064","","","","has coordinates,has Fobs","267585","2021-07-16","05:08:58",""
"2108836","8.1178","0.0002","12.0928","0.0003","14.4689","0.0003","88.1883","0.0007","89.472","0.0006","73.9234","0.0008","1364.14","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","3-(iodomethyl)-2,3-dihydro-[1,4]thiazino[2,3,4-ij]quinolin-4-ium monoiodide","","- C12 H11 I2 N S -","- C12 H11 I2 N S -","- C48 H44 I8 N4 S4 -","4","2","","Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina","The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004571","","","0.41426","synchrotron","","0.0344","0.0292","","","0.0776","0.0801","","","","","","1.067","","","","has coordinates,has Fobs","267585","2021-07-16","05:09:05",""
"2108837","13.7324","0.0004","24.4482","0.0007","8.2375","0.0002","90","","96.1485","0.0008","90","","2749.69","0.13","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","8-chloro-3-(iodomethyl)-2,3-dihydro-[1,4]oxazino[2,3,4-ij] quinolin-4-ium monoiodide","","- C12 H10 Cl I2 N O -","- C12 H10 Cl I2 N O -","- C96 H80 Cl8 I16 N8 O8 -","8","1","","Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina","The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004571","","","0.41426","synchrotron","","0.0319","0.0247","","","0.0639","0.0648","","","","","","1.069","","","","has coordinates,has Fobs","267585","2021-07-16","05:09:11",""
"2108838","9.8348","0.0003","18.0035","0.0006","5.2825","0.0002","90","","104.996","0.0008","90","","903.47","0.05","293","2","293","2","","","","","","","","8","C 1 2/m 1","-C 2y","12","tremolite","","","- Al0.68 Ca1.99 F0.33 H1.61 K0.2 Mg5.09 O23.67 Si7.32 -","- Al0.68 Ca1.9878 F0.331 H1.609 K0.2008 Mg5.0876 O23.67 Si7.32 -","- Al1.36 Ca3.9756 F0.662 H3.218 K0.4016 Mg10.1752 O47.34 Si14.64 -","2","0.25","","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bosi, Ferdinando","Recommended X-ray single-crystal structure refinement and Rietveld refinement procedure for tremolite","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004844","","x-ray","0.71073","MoKα","","0.0147","0.0132","","","0.0309","0.0314","","","","","","1.117","","","","has coordinates,has Fobs","267586","2021-07-16","05:10:19",""
"2108839","9.84053","0.00005","18.0234","0.0001","5.28475","0.00003","90","","104.956","0.0004","90","","905.55","0.009","303","2","298","2","","","","","","","Merelani, Tanzania","8","C 1 2/m 1","-C 2y","12","","","Tremolite","- Al0.68 Ca1.98 F0.34 H1.66 K0.265 Mg5.045 O23.66 Si7.32 -","- Al0.68 Ca1.98 F0.34 H1.66 K0.2648 Mg5.045 O23.66 Si7.32 -","- Al1.36 Ca3.96 F0.68 H3.32 K0.5296 Mg10.09 O47.32 Si14.64 -","2","0.25","","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bosi, Ferdinando","Recommended X-ray single-crystal structure refinement and Rietveld refinement procedure for tremolite","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004844","powder diffraction","","1.54178","CuKα","","","","","","","","","0.0147","3.768","","","","","","","has coordinates,has Fobs","267586","2021-07-16","05:10:19",""
"2108840","14.7","0.007","10.319","0.005","6.308","0.003","90","","103.685","0.011","90","","929.7","0.8","296","","296.15","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C8 H12 Br5 Cr N4 -","- C8 H12 Br5 Cr N4 -","- C16 H24 Br10 Cr2 N8 -","2","0.25","","Dissanayaka Mudiyanselage, Ranuri S.; Kong, Tai; Xie, Weiwei","Crystal growth and physical properties of an antiferromagnetic molecule: <i>trans</i>-dibromidotetrakis(acetonitrile)chromium(III) tribromide, [CrBr~2~(NCCH~3~)~4~](Br~3~)","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621004662","","","0.71073","MoKα","","0.0811","0.0464","","","0.1055","0.1194","","","","","","1.017","","","","has coordinates,has Fobs","267780","2021-07-28","05:19:58",""
"2108841","5.3282","0.0001","5.3282","","10.3363","0.0002","90","","90","","90","","293.445","0.008","293","","293","","","","","","","","","4","I 4/m m m (a+b,-a+b,c)","-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)","139","","","","- H8 Mg O8 Te -","- Mg O8 Te -","- Mg2 O16 Te2 -","2","","RA5097","Stöger, Berthold; Krüger, Hannes; Weil, Matthias","Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006223","","x-ray","0.71073","MoKα","","0.0121","0.0121","","","0.0313","0.0313","","","","1.33","1.33","1.33","","","","has coordinates,has Fobs","267781","2021-07-28","05:20:45",""
"2108842","5.3268","0.0001","5.3268","","20.6747","0.0004","90","","90","","90","","586.64","0.016","293","","293","","","","","","","","","4","I 41/a m d :1","I 4bw 2bw -1bw","141","","","","- H8 Mg O8 Te -","- Mg O8 Te -","- Mg4 O32 Te4 -","4","0.125","","Stöger, Berthold; Krüger, Hannes; Weil, Matthias","Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006223","","x-ray","0.71073","MoKα","","0.0239","0.0204","","","0.0738","0.0782","","","","1.62","1.62","1.61","","","","has coordinates,has Fobs","267781","2021-07-28","05:20:48",""
"2108843","5.3282","0.0001","5.3282","","20.6725","0.0004","90","","90","","90","","586.886","0.016","293","","293","","","","","","","","","4","I 41/a :1","I 4bw -1bw","88","","","","- H8 Mg O8 Te -","- Mg O8 Te -","- Mg4 O32 Te4 -","4","0.25","","Stöger, Berthold; Krüger, Hannes; Weil, Matthias","Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006223","","x-ray","0.71073","MoKα","","0.0218","0.0176","","","0.0629","0.0678","","","","1.35","1.35","1.34","","","","has coordinates,has Fobs","267781","2021-07-28","05:20:50",""
"2108844","5.3282","0.0001","5.3282","","20.6725","0.0004","90","","90","","90","","586.886","0.016","293","","293","","","","","","","","","4","I -4 2 d","I -4 2bw","122","","","","- H8 Mg O8 Te -","- Mg O8 Te -","- Mg4 O32 Te4 -","4","0.25","","Stöger, Berthold; Krüger, Hannes; Weil, Matthias","Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006223","","x-ray","0.71073","MoKα","","0.0196","0.0166","","","0.0537","0.0581","","","","1.17","1.17","1.17","","","","has coordinates,has Fobs","267781","2021-07-28","05:20:50",""
"2108845","15.4577","0.0001","15.4577","0.0001","15.4577","0.0001","90","","90","","90","","3693.47","0.04","100","2","100","2","","","","","","","","3","I m -3","-I 2 2 3","204","","","","- Cd109.89 Mg35.29 Y24 -","- Cd109.892 Mg35.2872 Y24 -","- Cd109.892 Mg35.2872 Y24 -","1","0.0208333","","Yamada, Tsunetomo; Fujita, Nobuhisa; Labib, Farid","2/1 and 1/1 cubic approximants in the ternary <i>R</i>-Cd-Mg (<i>R</i> = Y, Er) systems","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006715","","x-ray","0.71073","MoKα","","0.0227","0.0224","","","0.0508","0.0509","","","","","","1.245","","","","has coordinates,has Fobs","267782","2021-07-28","05:22:16",""
"2108846","25.0654","0.0001","25.0654","0.0001","25.0654","0.0001","90","","90","","90","","15748","0.11","298","2","298","2","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","","","- Cd432.91 Mg177.41 Y90.4 -","- Cd432.911 Mg177.409 Y90.4 -","- Cd432.911 Mg177.409 Y90.4 -","1","0.0416667","","Yamada, Tsunetomo; Fujita, Nobuhisa; Labib, Farid","2/1 and 1/1 cubic approximants in the ternary <i>R</i>-Cd-Mg (<i>R</i> = Y, Er) systems","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006715","","x-ray","0.71073","MoKα","","0.04","0.038","","","0.0897","0.0907","","","","","","1.167","","","","has coordinates,has Fobs","267782","2021-07-28","05:22:17",""
"2108847","12.9832","0.0008","8.3806","0.0006","15.5159","0.001","90","","113.276","0.007","90","","1550.8","0.2","270","0.1","270","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C48 H24 Br24 -","8","2","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0862","0.0395","","","0.0668","0.0753","","","","","","0.976","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:46",""
"2108848","12.8999","0.0007","8.3264","0.0005","15.4925","0.0008","90","","113.204","0.006","90","","1529.44","0.16","200","0.1","200","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C48 H24 Br24 -","8","2","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0623","0.0349","","","0.0622","0.0676","","","","","","1.003","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:46",""
"2108849","12.7973","0.0005","8.2623","0.0003","15.4666","0.0006","90","","113.102","0.005","90","","1504.22","0.11","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C48 H24 Br24 -","8","2","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.042","0.0271","","","0.0515","0.0545","","","","","","1.043","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108850","29.408","0.003","79.439","0.006","3.9865","0.0004","90","","90","","90","","9313","1.5","270","0.1","270","0.1","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C288 H144 Br144 -","48","3","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.1525","0.0672","","","0.1277","0.1604","","","","","","0.948","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108851","29.383","0.002","79.163","0.004","3.9713","0.0003","90","","90","","90","","9237.4","1","200","0.1","200","0.1","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C288 H144 Br144 -","48","3","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.108","0.0621","","","0.1165","0.1373","","","","","","1.004","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108852","29.313","0.002","78.645","0.004","3.932","0.0002","90","","90","","90","","9064.5","0.9","100","0.1","100","0.1","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C288 H144 Br144 -","48","3","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0863","0.0613","","","0.1202","0.1348","","","","","","1.069","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108853","4.06406","0.00018","13.5231","0.0006","14.1996","0.0006","90","","90","","90","","780.39","0.06","270","0.1","270","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C24 H12 Br12 -","4","1","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0414","0.0296","","","0.0536","0.0563","","","","","","1","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108854","4.03673","0.00014","13.4739","0.0004","14.1499","0.0005","90","","90","","90","","769.62","0.04","200","0.1","200","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C24 H12 Br12 -","4","1","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0264","0.0216","","","0.036","0.037","","","","","","0.995","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108855","4.00341","0.00011","13.4119","0.0003","14.0916","0.0004","90","","90","","90","","756.62","0.03","100","0.1","100","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H3 Br3 -","- C6 H3 Br3 -","- C24 H12 Br12 -","4","1","LO5092","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","Properties and interactions ‒ melting point of tribromobenzene isomers","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006399","","","0.71073","MoKα","","0.0213","0.0184","","","0.0352","0.0357","","","","","","1.011","","","","has coordinates,has Fobs","267783","2021-07-28","05:23:47",""
"2108856","17.5447","0.0017","25.9863","0.0021","3.76308","0.00058","90","","95.336","0.016","90","","1708.2","0.3","295","","295","","","","","","","","Commercial sample Hostaperm Green GNX, used whitout further treatment","4","C 1 2/m 1","-C 2y","12","Pigment Green 7, Hostaperm Green GNX, Solid solution of CuPcCl16 (main component), CuPcHCl15, CuPcH2Cl14, CuPcH3Cl13 and CuPcH4Cl12. Average composition Cu C32 N8 H1.2 Cl14.8","Perchloro-copper-phthalocyanine","","- C32 Cl16 Cu N8 -","- C32 Cl16 Cu N8 -","- C64 Cl32 Cu2 N16 -","2","0.25","","Gorelik, Tatiana E.; Habermehl, Stefan; Shubin, Aleksandr A.; Gruene, Tim; Yoshida, Kaname; Oleynikov, Peter; Kaiser, Ute; Schmidt, Martin U.","Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction","Acta Crystallographica Section B","2021","77","4","","","10.1107/S2052520621006806","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","1.113","2.079","","","","","","","has coordinates,has Fobs","287932","2023-12-01","13:55:18",""
"2108857","36.522","0.003","3.82815","0.00013","28.639","0.002","90","","129.573","0.012","90","","3086.4","0.6","100","2","100","0.14","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","XK5085","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.057","0.0361","","","0.0808","0.0853","","","","","","0.913","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:21",""
"2108858","36.534","0.003","3.84179","0.00016","28.656","0.002","90","","129.598","0.012","90","","3099.1","0.6","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.0632","0.0374","","","0.0837","0.0891","","","","","","0.913","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108859","36.553","0.003","3.85466","0.00015","28.687","0.002","90","","129.646","0.012","90","","3112.3","0.6","200","2","200","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.0564","0.0318","","","0.0699","0.074","","","","","","0.902","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108860","36.575","0.003","3.86969","0.00017","28.723","0.002","90","","129.689","0.013","90","","3128.3","0.7","250","2","250","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.0623","0.0333","","","0.0696","0.0741","","","","","","0.899","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108861","36.591","0.003","3.88466","0.0002","28.759","0.003","90","","129.719","0.015","90","","3144.4","0.8","300","2","300","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","x-ray","0.71073","MoKα","","0.0727","0.0346","","","0.0708","0.0769","","","","","","0.868","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108862","10.529","0.0002","11.6677","0.0002","11.1762","0.0003","90","","101.608","0.002","90","","1344.91","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.04","0.0317","","","0.0771","0.0868","","","","","","1.093","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108863","10.5297","0.0002","11.67487","0.00019","11.1843","0.0002","90","","101.584","0.002","90","","1346.91","0.04","125","2","125","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0392","0.0311","","","0.0752","0.0828","","","","","","1.057","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:28",""
"2108864","10.5318","0.0002","11.68404","0.00019","11.1931","0.0002","90","","101.563","0.002","90","","1349.4","0.04","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.04","0.0319","","","0.0791","0.0877","","","","","","1.053","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108865","10.534","0.0002","11.69648","0.00019","11.2042","0.0002","90","","101.545","0.002","90","","1352.55","0.04","175","2","175","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0424","0.0327","","","0.0783","0.091","","","","","","1.076","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108866","10.5373","0.0002","11.70992","0.00019","11.2176","0.0002","90","","101.523","0.002","90","","1356.25","0.04","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0424","0.0327","","","0.0846","0.0949","","","","","","1.106","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108867","10.5404","0.0002","11.7241","0.0002","11.2296","0.0003","90","","101.504","0.002","90","","1359.84","0.05","225","2","225","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0442","0.033","","","0.082","0.0921","","","","","","1.071","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108868","10.544","0.0002","11.7396","0.0002","11.2426","0.0003","90","","101.476","0.002","90","","1363.81","0.05","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0463","0.0336","","","0.0831","0.0964","","","","","","1.096","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108869","10.5488","0.0002","11.7577","0.0002","11.2563","0.0003","90","","101.456","0.002","90","","1368.3","0.05","275","2","275","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0487","0.0355","","","0.0913","0.1117","","","","","","1.095","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108870","10.553","0.0002","11.7759","0.0002","11.2683","0.0003","90","","101.41","0.002","90","","1372.65","0.05","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate","","- C5 H17 N5 Na2 O8 -","- C5 H17 N5 Na2 O8 -","- C20 H68 N20 Na8 O32 -","4","1","","Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.","A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100754X","","","0.71073","MoKα","","0.0491","0.0353","","","0.0857","0.0973","","","","","","1.051","","","","has coordinates,has Fobs","269238","2021-09-22","01:44:29",""
"2108871","27.8842","0.0004","10.19431","0.00013","12.45639","0.00017","90","","102.911","0.0014","90","","3451.34","0.08","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tris(<i>N</i>,<i>N</i>-dimethylethane-1,2-diammonium) bis[hexachloridobismuthate(III)]","","- C12 H42 Bi2 Cl12 N6 -","- C12 H42 Bi2 Cl12 N6 -","- C48 H168 Bi8 Cl48 N24 -","4","0.5","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0179","0.0156","","","0.036","0.0368","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","269239","2021-09-22","01:45:42",""
"2108872","27.5447","0.0003","10.14187","0.00011","12.38379","0.00014","90","","102.906","0.0012","90","","3372.08","0.07","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tris(<i>N</i>,<i>N</i>-dimethylethane-1,2-diammonium) bis[hexachloridobismuthate(III)]","","- C12 H42 Bi2 Cl12 N6 -","- C12 H42 Bi2 Cl12 N6 -","- C48 H168 Bi8 Cl48 N24 -","4","0.5","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0165","0.0156","","","0.037","0.0373","","","","","","1.1","","","","has coordinates,has disorder,has Fobs","269239","2021-09-22","01:45:43",""
"2108873","7.60312","0.00009","12.50404","0.00014","13.63023","0.00015","90","","90","","90","","1295.82","0.03","295","2","295","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","<i>catena</i>-Poly[<i>N</i>,<i>N</i>-dimethylethane-1,2-diammonium [[tetrachloridobismuthate(III)]-μ-chlorido]]","","- C4 H14 Bi Cl5 N2 -","- C4 H14 Bi Cl5 N2 -","- C16 H56 Bi4 Cl20 N8 -","4","1","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0104","0.01","","","0.0236","0.0237","","","","","","1.143","","","","has coordinates,has Fobs","269239","2021-09-22","01:45:43",""
"2108874","10.57031","0.00017","29.2063","0.0004","12.04367","0.00019","90","","106.634","0.0017","90","","3562.52","0.1","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tris(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium) tri-μ-chlorido-bis[trichloridobismuthate(III)]","","- C15 H42 Bi2 Cl9 N9 -","- C15 H42 Bi2 Cl9 N9 -","- C60 H168 Bi8 Cl36 N36 -","4","1","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0239","0.0181","","","0.0358","0.037","","","","","","1.028","","","","has coordinates,has Fobs","269239","2021-09-22","01:45:43",""
"2108875","7.7179","0.0003","10.566","0.0005","18.0362","0.0007","95.585","0.003","91.008","0.003","110.965","0.004","1364.74","0.11","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylguanidinium [[dichloridobismuthate(III)]-di-μ-chlorido]]","","- C5 H14 Bi Cl4 N3 -","- C5 H14 Bi Cl4 N3 -","- C20 H56 Bi4 Cl16 N12 -","4","2","","Bujak, Maciej","Understanding distortions of inorganic substructures in chloridobismuthates(III)","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621004753","","","0.71073","MoKα","","0.0312","0.0257","","","0.0575","0.0594","","","","","","1.077","","","","has coordinates,has Fobs","269239","2021-09-22","01:45:43",""
"2108876","5.1651","0.0002","7.2324","0.0002","9.4957","0.0003","90","","97.065","0.002","90","","352.03","0.02","5","","5","","","","","","","","","4","P 1 21 1","P 2yb","4","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","UM5050","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.0933","0.0601","","","0.0769","0.0816","","","","","","1.212","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:03",""
"2108877","5.1656","0.0002","7.2761","0.0003","9.4978","0.0003","90","","97.316","0.003","90","","354.07","0.02","105","","105","","","","","","","","","4","P 1 21 1","P 2yb","4","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.1021","0.0501","","","0.0623","0.0714","","","","","","1.004","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108878","5.1854","0.0008","7.3998","0.001","9.4976","0.0012","90","","98.182","0.01","90","","360.72","0.09","295","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.1244","0.0533","","","0.0628","0.0746","","","","","","1.106","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108879","5.1498","0.0002","7.1902","0.0002","18.8503","0.0006","90","","90","","90","","697.99","0.04","5","","5","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.0715","0.0475","","","0.0649","0.0692","","","","","","1.153","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108880","5.1521","0.001","7.2228","0.0002","18.844","0.0006","90","","90","","90","","701.23","0.14","105","","105","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.0886","0.0522","","","0.0677","0.0739","","","","","","1.145","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108881","5.169","0.0003","7.343","0.0005","18.8317","0.0013","90","","90","","90","","714.78","0.08","295","","295","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-histidine","2-Amino-3-(1H-imidazol-4-yl)propanoic acid","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","neutron","0.8","neutron","","0.1019","0.0543","","","0.0704","0.0779","","","","","","1.19","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108882","5.1651","0.0002","7.2324","0.0002","9.4957","0.0003","90","","97.065","0.002","90","","352.03","0.02","5","","5","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0178","0.0167","","","0.0284","0.0286","","","","","","1.276","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108883","5.1656","0.0002","7.2761","0.0003","9.4978","0.0003","90","","97.316","0.003","90","","354.07","0.02","105","","105","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0248","0.0218","","","0.031","0.0315","","","","","","1.1832","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108884","5.1854","0.0008","7.3998","0.001","9.4976","0.0012","90","","98.182","0.01","90","","360.72","0.09","295","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0286","0.0247","","","0.0475","0.0486","","","","","","1.3485","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108885","5.1498","0.0002","7.1902","0.0002","18.8503","0.0006","90","","90","","90","","697.99","0.04","5","","5","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0219","0.0191","","","0.0316","0.0322","","","","","","1.1312","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108886","5.1521","0.0001","7.2228","0.0002","18.844","0.0006","90","","90","","90","","701.23","0.03","105","","105","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0274","0.0226","","","0.0365","0.0375","","","","","","1.1223","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108887","5.169","0.0003","7.343","0.0005","18.8317","0.0013","90","","90","","90","","714.78","0.08","295","","295","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C24 H36 N12 O8 -","4","1","","Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon","Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K","Acta Crystallographica Section B","2021","77","5","","","10.1107/S205252062100740X","","x-ray","0.71073","MoKα","","0.0388","0.0287","","","0.0518","0.0539","","","","","","1.1144","","","","has coordinates,has Fobs","269240","2021-09-22","01:47:04",""
"2108888","15.2568","0.0004","14.5155","0.0004","15.455","0.0004","90","","92.086","0.001","90","","3420.4","0.16","173","2","173","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C58 H62 Cl2 Cu4 N12 O34 -","- C58 H62 Cl2 Cu4 N12 O34 -","- C116 H124 Cl4 Cu8 N24 O68 -","2","0.5","LO5094","Li, Peng; Zhang, Ting; Li, Li-Li; Dong, Wen-Kui","Self-assembling of three rare structurally various homomultinuclear Cu^II^ complexes derived from a bis(salamo)-based multioxime ligand","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621008441","","","0.71073","MoKα","","0.0384","0.0356","","","0.0868","0.0888","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","269252","2021-09-23","01:37:04",""
"2108889","15.1553","0.0006","15.2135","0.0006","15.1959","0.0006","90","","94.292","0.001","90","","3493.8","0.2","173","2","173.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C62 H70 Cu4 N14 O32 -","- C62 H70 Cu4 N14 O32 -","- C124 H140 Cu8 N28 O64 -","2","0.5","","Li, Peng; Zhang, Ting; Li, Li-Li; Dong, Wen-Kui","Self-assembling of three rare structurally various homomultinuclear Cu^II^ complexes derived from a bis(salamo)-based multioxime ligand","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621008441","","","0.71073","MoKα","","0.0899","0.0519","","","0.0918","0.1013","","","","","","1.062","","","","has coordinates,has Fobs","269252","2021-09-23","01:37:05",""
"2108890","14.333","0.0004","17.1049","0.0004","16.3502","0.0005","90","","101.859","0.002","90","","3922.93","0.19","173","2","173","","","","","","","","","7","C 1 c 1","C -2yc","9","","","","- C30 H31 Br2 Cl3 Cu2 N6 O12 -","- C30 H31 Br2 Cl3 Cu2 N6 O12 -","- C120 H124 Br8 Cl12 Cu8 N24 O48 -","4","1","","Li, Peng; Zhang, Ting; Li, Li-Li; Dong, Wen-Kui","Self-assembling of three rare structurally various homomultinuclear Cu^II^ complexes derived from a bis(salamo)-based multioxime ligand","Acta Crystallographica Section B","2021","77","5","","","10.1107/S2052520621008441","","","0.71073","MoKα","","0.0299","0.0258","","","0.0666","0.0678","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","269252","2021-09-23","01:37:05",""
"2108891","12.1054","0.0002","13.5537","0.0002","5.20741","0.00008","90","","90","","90","","854.4","0.02","298","","298","","","","","","","","","4","A m a 2","A 2 -2a","40","glycolaldehyde ammonia","","","- C6 H12 N3 O3 -","- C6 H12 N3 O3 -","- C24 H48 N12 O12 -","4","0.5","","Gallo, Gianpiero; Terban, Maxwell W.; Moudrakovski, Igor; Huber, Tatjana; Etter, Martin; Ernst, Martin; Hinrichsen, Bernd; Dinnebier, Robert E.","A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function","Acta Crystallographica Section B","2021","77","6","986","995","10.1107/S2052520621010088","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.053","","","","","","","","","has coordinates","271660","2022-01-01","04:07:53",""
"2108892","7.3288","0.0001","8.5032","0.0001","9.9467","0.0001","90","","111.29","0.001","90","","577.558","0.013","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","Hydrochlorothiazide","6-chloro-1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine-7- sulfonamide","","- C7 H8 Cl N3 O4 S2 -","- C7 H8 Cl N3 O4 S2 -","- C14 H16 Cl2 N6 O8 S4 -","2","1","","Wojnarska, Joanna; Gryl, Marlena; Seidler, Tomasz; Stadnicka, Katarzyna Marta","Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties","Acta Crystallographica Section B","2021","77","6","965","973","10.1107/S2052520621009914","","x-ray","0.71073","MoKα","","0.024","0.02","","","","0.019","","","","","","0.996","","","","has coordinates","271661","2022-01-01","04:08:22",""
"2108893","13.6648","0.0004","11.9321","0.0003","12.9678","0.0004","90","","90","","90","","2114.4","0.1","100","2","100","1","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C12 H11 N O5 -","- C12 H11 N O5 -","- C96 H88 N8 O40 -","8","2","","Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood","Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis","Acta Crystallographica Section B","2021","77","6","1035","1047","10.1107/S2052520621009124","","","0.71073","MoKα","","0.0461","0.0461","","","0.0791","0.064","","","","","","1.08","","","","has coordinates,has Fobs","271662","2022-01-01","04:12:14",""
"2108894","13.6648","0.0004","11.9321","0.0003","12.9678","0.0004","90","","90","","90","","2114.4","0.1","100","2","100","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C12 H11 N O5 -","- C12 H11 N O5 -","- C96 H88 N8 O40 -","8","2","","Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood","Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis","Acta Crystallographica Section B","2021","77","6","1035","1047","10.1107/S2052520621009124","","","0.71073","MoKα","","0.0344","0.0344","","","0.0383","0.046","","","","","","1.009","","","","has coordinates","271662","2022-01-01","04:12:15",""
"2108895","13.6648","0.0004","11.9321","0.0003","12.9678","0.0004","90","","90","","90","","2114.4","0.1","100","2","100","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C12 H11 N O5 -","- C12 H11 N O5 -","- C96 H88 N8 O40 -","8","2","","Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood","Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis","Acta Crystallographica Section B","2021","77","6","1035","1047","10.1107/S2052520621009124","","","0.71073","MoKα","","0.0624","0.0409","","","0.0968","0.108","","","","","","1.038","","","","has coordinates","271662","2022-01-01","04:12:15",""
"2108896","13.6648","0.0004","11.9321","0.0003","12.9678","0.0004","90","","90","","90","","2114.4","0.1","","","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C12 H11 N O5 -","- C12 H11 N O5 -","- C96 H88 N8 O40 -","8","2","","Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood","Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis","Acta Crystallographica Section B","2021","77","6","1035","1047","10.1107/S2052520621009124","","","0.71073","MoKα","","0.0045","0.0045","","","0.0045","0.0046","","","","","","0.088","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:45",""
"2108897","5.913","0.0012","15.305","0.003","22.257","0.004","90","","90","","90","","2014.2","0.7","25","","25","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H29 N O2 -","- C21 H29 N O2 -","- C84 H116 N4 O8 -","4","1","","Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon","Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments","Acta Crystallographica Section B","2021","77","6","892","905","10.1107/S2052520621009379","","x-ray","0.3567","synchrotron","","0.0736","0.0722","","","0.1849","0.1864","","","","","","1.0354","","","","has coordinates,has disorder,has Fobs","271663","2022-01-01","04:14:45",""
"2108898","6.816","0.0014","12.721","0.003","23.613","0.005","90","","90","","90","","2047.4","0.8","25","","25","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H29 N O2 Si -","- C20 H29 N O2 Si -","- C80 H116 N4 O8 Si4 -","4","1","","Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon","Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments","Acta Crystallographica Section B","2021","77","6","892","905","10.1107/S2052520621009379","","x-ray","0.3567","synchrotron","","0.1176","0.0802","","","0.1854","0.2065","","","","","","1.0695","","","","has coordinates,has disorder,has Fobs","271663","2022-01-01","04:14:46",""
"2108899","9.3033","0.0006","14.8134","0.001","29.664","0.002","90","","90","","90","","4088.1","0.5","100.01","","100.01","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H32 N4 O4 -","- C19 H32 N4 O4 -","- C152 H256 N32 O32 -","8","2","","Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon","Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments","Acta Crystallographica Section B","2021","77","6","892","905","10.1107/S2052520621009379","","","0.71073","MoKα","","0.1039","0.1009","","","0.2093","0.211","","","","","","1.0522","","","","has coordinates,has disorder,has Fobs","271663","2022-01-01","04:14:46",""
"2108900","16.2131","0.0008","13.0362","0.0006","6.3015","0.0003","90","","99.572","0.002","90","","1313.32","0.11","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 H15 O15 Rh -","- C4 H15 O15 Rh -","- C16 H60 O60 Rh4 -","4","0.5","YH5016","Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey","Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid","Acta Crystallographica Section B","2021","77","6","1048","1054","10.1107/S205252062101115X","","","0.71073","MoKα","","0.0313","0.0277","","","0.0598","0.0618","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","271664","2022-01-01","04:16:21",""
"2108901","5.55","0.0011","6.44","0.0013","8.59","0.0017","94.2","0.03","99.4","0.03","98.1","0.03","298.42","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H11 Na2 O14 Rh -","- C4 H11 Na2 O14 Rh -","- C4 H11 Na2 O14 Rh -","1","0.5","","Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey","Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid","Acta Crystallographica Section B","2021","77","6","1048","1054","10.1107/S205252062101115X","","","0.71073","MoKα","","0.0172","0.017","","","0.0421","0.0426","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","271664","2022-01-01","04:16:22",""
"2108902","5.2554","0.0002","6.4584","0.0002","8.2102","0.0002","97.796","0.001","92.099","0.001","112.113","0.001","254.612","0.014","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H8 Na O12 Rh -","- C4 H8 Na O12 Rh -","- C4 H8 Na O12 Rh -","1","0.5","","Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey","Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid","Acta Crystallographica Section B","2021","77","6","1048","1054","10.1107/S205252062101115X","","","0.71073","MoKα","","0.0157","0.0156","","","0.0416","0.042","","","","","","1.113","","","","has coordinates,has Fobs","271664","2022-01-01","04:16:22",""
"2108903","6.2055","0.0003","7.8091","0.0003","10.7762","0.0004","95.557","0.003","98.352","0.003","98.065","0.003","507.88","0.04","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H8 Na O12 Rh -","- C4 H8 Na O12 Rh -","- C8 H16 Na2 O24 Rh2 -","2","1","","Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey","Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid","Acta Crystallographica Section B","2021","77","6","1048","1054","10.1107/S205252062101115X","","x-ray","0.71073","MoKα","","0.0307","0.0267","","","0.057","0.0591","","","","","","1.056","","","","has coordinates,has Fobs","271664","2022-01-01","04:16:22",""
"2108904","13.8788","0.0001","11.5765","0.0001","16.4387","0.0001","90","","90.651","0.001","90","","2641","0.03","100","1","100","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C54 H52 Cl4 Ni O2 P2 S6 -","- C54 H52 Cl4 Ni O2 P2 S6 -","- C108 H104 Cl8 Ni2 O4 P4 S12 -","2","0.5","PX5045","Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef","Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)","Acta Crystallographica Section B","2021","77","6","919","929","10.1107/S2052520621011495","","x-ray","0.56083","AgKα","","0.0651","0.0328","","","0.0841","0.0983","","","","","","0.998","","","","has coordinates,has disorder,has Fobs","271665","2022-01-01","04:18:11",""
"2108905","13.3664","0.0001","14.4849","0.0001","15.9712","0.0001","90","","93.054","0.001","90","","3087.81","0.04","100","1","100","1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C31 H22 Cl4 Ni P S4 -","- C31 H22 Cl4 Ni P S4 -","- C124 H88 Cl16 Ni4 P4 S16 -","4","1","PX5045","Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef","Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)","Acta Crystallographica Section B","2021","77","6","919","929","10.1107/S2052520621011495","","x-ray","0.56083","AgKα","","0.0492","0.0264","","","0.0669","0.0789","","","","","","1.026","","","","has coordinates,has Fobs","271665","2022-01-01","04:18:12",""
"2108906","13.3785","0.0001","14.4463","0.0002","15.9474","0.0002","90","","93.364","0.001","90","","3076.84","0.06","15","2","15","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C31 H22 Cl4 Ni P S4 -","- C31 H22 Cl4 Ni P S4 -","- C124 H88 Cl16 Ni4 P4 S16 -","4","1","PX5045","Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef","Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)","Acta Crystallographica Section B","2021","77","6","919","929","10.1107/S2052520621011495","","x-ray","0.30996","synchrotron","","0.055","0.0319","","","0.0782","0.0845","","","","","","1.029","","","","has coordinates,has Fobs","271665","2022-01-01","04:18:12",""
"2108907","11.2921","0.0005","17.8132","0.0008","8.3448","0.0004","90","","110.575","0.002","90","","1571.47","0.13","100","0.5","100","0.5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-{2-[2-(methoxycarbonylmethylsulfonyl)ethoxy]ethyl}-3,5-dimethylisocyanurate","","- C12 H19 N3 O8 S -","- C12 H19 N3 O8 S -","- C48 H76 N12 O32 S4 -","4","1","PX5043","Shteingolts, Sergey A.; Voronina, Julia K.; Saifina, Liliya F.; Shulaeva, Marina M.; Semenov, Vyacheslav E.; Fayzullin, Robert R.","On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative","Acta Crystallographica Section B","2021","77","6","871","891","10.1107/S2052520621009690","","x-ray","0.71073","MoKα","","","0.0205","","","0.0112","","","","","","","1.389","","","","has coordinates","271666","2022-01-01","04:18:49",""
"2108908","5.1374","0.0019","10.305","0.01","13.935","0.005","90","","99.71","0.03","90","","727.2","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","XK5086","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1198","0.0534","","","0.1139","0.1514","","","","","","1.106","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:33",""
"2108909","5.1439","0.0009","10.2415","0.0009","14.008","0.009","90","","100.11","0.04","90","","726.5","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0809","0.0499","","","0.0915","0.1067","","","","","","1.135","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108910","5.1216","0.0012","10.2236","0.0011","13.952","0.01","90","","99.7","0.05","90","","720.1","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0954","0.0623","","","0.1544","0.1841","","","","","","1.05","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108911","5.0993","0.0014","10.252","0.008","13.845","0.003","90","","99.11","0.02","90","","714.7","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1027","0.0503","","","0.1288","0.1647","","","","","","1.087","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108912","5.1064","0.001","10.1978","0.0009","13.867","0.008","90","","99.36","0.04","90","","712.5","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.071","0.0411","","","0.0927","0.1102","","","","","","1.051","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108913","5.0897","0.0019","10.213","0.011","13.789","0.005","90","","98.86","0.03","90","","708.2","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1206","0.0671","","","0.1789","0.2277","","","","","","1.052","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108914","5.0963","0.0011","10.1784","0.0011","13.823","0.01","90","","99.25","0.04","90","","707.7","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0683","0.0469","","","0.1","0.1147","","","","","","1.076","","","","has coordinates","271667","2022-01-01","04:19:34",""
"2108915","5.0956","0.001","10.1775","0.001","13.792","0.009","90","","99.13","0.04","90","","706.2","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0768","0.0512","","","0.1217","0.1404","","","","","","1.087","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108916","5.0851","0.0015","10.1654","0.0013","13.751","0.013","90","","98.93","0.06","90","","702.2","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0757","0.0486","","","0.1207","0.1413","","","","","","1.096","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108917","5.099","0.004","10.193","0.019","13.666","0.007","90","","98.65","0.06","90","","702.2","1.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1512","0.0661","","","0.1645","0.2292","","","","","","1.045","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108918","5.0608","0.0012","10.1526","0.001","13.677","0.01","90","","98.54","0.05","90","","694.9","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0839","0.0485","","","0.0921","0.1121","","","","","","1.153","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:34",""
"2108919","5.036","0.002","10.162","0.002","13.54","0.02","90","","97.94","0.09","90","","686.3","1.1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0912","0.0502","","","0.1221","0.1498","","","","","","1.063","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:35",""
"2108920","5.024","0.005","10.158","0.004","13.43","0.04","90","","97.88","0.18","90","","679","2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1123","0.054","","","0.1291","0.1634","","","","","","1.053","","","","has coordinates","271667","2022-01-01","04:19:35",""
"2108921","5.028","0.006","10.152","0.006","13.36","0.05","90","","97.9","0.2","90","","675","3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1305","0.0589","","","0.1318","0.1732","","","","","","1.061","","","","has coordinates","271667","2022-01-01","04:19:35",""
"2108922","4.984","0.012","10.093","0.011","13.53","0.12","90","","99.3","0.4","90","","672","6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.1463","0.0659","","","0.1318","0.1738","","","","","","1.098","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:35",""
"2108923","5.0927","0.0002","10.2465","0.0003","13.6617","0.0004","88.714","0.003","98.962","0.003","92.48","0.003","703.45","0.04","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","2","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0479","0.034","","","0.0856","0.0889","","","","","","0.956","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:35",""
"2108924","5.1532","0.0002","10.2613","0.0004","14.0623","0.0007","90","","100.401","0.005","90","","731.38","0.06","300","0.1","300","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N5 O3 -","- C4 H7 N5 O3 -","- C16 H28 N20 O12 -","4","1","","Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek","Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate","Acta Crystallographica Section B","2021","77","6","996","1002","10.1107/S2052520621010970","","x-ray","0.71073","MoKα","","0.0589","0.0402","","","0.1062","0.1198","","","","","","1.031","","","","has coordinates,has Fobs","271667","2022-01-01","04:19:35",""
"2108925","12.5085","0.0009","9.3166","0.0007","12.7894","0.001","90","","107.775","0.002","90","","1419.29","0.19","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- Cu8 K5.13 Na10.87 O64 S16 -","- Cu8 K5.128 Na10.872 O64 S16 -","- Cu8 K5.128 Na10.872 O64 S16 -","1","0.25","RM5054","Siidra, Oleg I.; Charkin, Dmitry O.; Kovrugin, Vadim M.; Borisov, Artem S.","K(Na,K)Na~2~[Cu~2~(SO~4~)~4~]: a new highly porous anhydrous sulfate and evaluation of possible ion migration pathways","Acta Crystallographica Section B","2021","77","6","1003","1011","10.1107/S2052520621010350","","","0.71073","MoKα","","0.046","0.0302","","","0.0696","0.0765","","","","","","1.022","","","","has coordinates,has Fobs","271668","2022-01-01","04:20:05",""
"2108926","9.5015","0.0006","11.992","0.0008","31.506","0.002","90","","95.785","0.006","90","","3571.6","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H18 N2 O5 S -","- C19 H18 N2 O5 S -","- C152 H144 N16 O40 S8 -","8","2","XK5087","Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V.","1-Allyl-4-hydroxy-2,2-dioxo-<i>N</i>-(4-methoxyphenyl)-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity","Acta Crystallographica Section B","2022","78","1","","","10.1107/S2052520621013093","","","0.71073","MoKα","","0.0966","0.0472","","","0.1059","0.1294","","","","","","1.011","","","","has coordinates,has Fobs","272269","2022-01-27","02:46:24",""
"2108927","7.2868","0.0004","10.6462","0.0005","11.5637","0.0006","87.896","0.004","76.578","0.004","87.155","0.004","871.2","0.08","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H18 N2 O5 S -","- C19 H18 N2 O5 S -","- C38 H36 N4 O10 S2 -","2","1","","Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V.","1-Allyl-4-hydroxy-2,2-dioxo-<i>N</i>-(4-methoxyphenyl)-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity","Acta Crystallographica Section B","2022","78","1","","","10.1107/S2052520621013093","","","0.71073","MoKα","","0.0619","0.057","","","0.1733","0.1802","","","","","","1.056","","","","has coordinates,has Fobs","272269","2022-01-27","02:46:25",""
"2108928","11.7438","0.0005","15.8026","0.0007","12.5832","0.0005","90","","100.074","0.001","90","","2299.22","0.17","140","","140","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H9 N17 O18 -","- C10 H9 N17 O18 -","- C40 H36 N68 O72 -","4","1","YV5003","Lian, Pengbao; Zhang, Luyao; Su, Hongping; Chen, Jun; Chen, Lizhen; Wang, Jianlong","A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000245","","","0.71073","MoKα","","0.055","0.0424","","","0.0956","0.1047","","","","","","1.043","","","","has coordinates,has Fobs","273190","2022-03-01","02:43:51",""
"2108929","4.5226","0.0006","4.5226","0.0006","4.5226","0.0006","90","0.012","90","0.012","90","0.012","92.5","0.02","440","5","440","5","","","","","","","","3","P m -3 m","-P 4 2 3","221","caesium nitrate","caesium nitrate","","- Cs N O3 -","- Cs N1.0002 O2.9994 -","- Cs N1.0002 O2.9994 -","1","0.0208333","","Fábry, Jan; Kučeráková, Monika; Dušek, Michal; Buixaderas, Elena; Hlinka, Jiří","Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001135","","x-ray","0.71073","MoKα","","0.022","0.0144","","","0.0543","0.0588","","","","2.18","2.18","1.87","","","","has coordinates,has Fobs","273689","2022-03-15","02:44:00",""
"2108930","9.8195","0.0004","9.8992","0.0004","16.2764","0.0007","90","","94.985","0.002","90","","1576.17","0.11","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C18 H16 N O3 P -","- C18 H16 N O3 P -","- C72 H64 N4 O12 P4 -","4","1","AW5064","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0649","0.0436","","","0.092","0.1002","","","","","","1.051","","","","has coordinates,has Fobs","273718","2022-03-16","02:56:36",""
"2108931","8.4356","0.0002","9.2086","0.0002","11.2129","0.0002","79.719","0.001","86.293","0.001","73.677","0.001","822.39","0.03","100.15","","100.15","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 Br N O3 P -","- C18 H15 Br N O3 P -","- C36 H30 Br2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0292","0.0252","","","0.0581","0.0593","","","","","","1.053","","","","has coordinates,has Fobs","273718","2022-03-16","02:56:56",""
"2108932","8.4547","0.0002","9.2155","0.0002","11.0953","0.0002","79.742","0.001","86.939","0.001","72.784","0.001","812.55","0.03","100","2","99.95","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 Cl N O3 P -","- C18 H15 Cl N O3 P -","- C36 H30 Cl2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0299","0.0289","","","0.0794","0.0803","","","","","","1.056","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:00",""
"2108933","8.4777","0.0006","9.2823","0.0006","11.4187","0.0008","79.545","0.003","85.778","0.003","75.12","0.003","853.67","0.1","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 I N O3 P -","- C18 H15 I N O3 P -","- C36 H30 I2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0259","0.0238","","","0.0567","0.0575","","","","","","1.092","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:11",""
"2108934","10.0639","0.0001","10.2306","0.0001","10.5227","0.0002","107.907","0.001","95.159","0.001","118.01","0.001","874.05","0.02","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 Br N O3 P -","- C18 H15 Br N O3 P -","- C36 H30 Br2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0356","0.0287","","","0.0624","0.0656","","","","","","1.04","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:14",""
"2108935","9.6702","0.0009","18.1551","0.0017","10.1914","0.001","90","","110.184","0.006","90","","1679.4","0.3","100","2","100.15","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H15 Cl N O3 P -","- C18 H15 Cl N O3 P -","- C72 H60 Cl4 N4 O12 P4 -","4","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0748","0.0588","","","0.1491","0.1593","","","","","","1.045","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108936","35.0174","0.0017","7.3265","0.0003","12.927","0.0005","90","","90","","90","","3316.5","0.2","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C18 H15 F N O3 P -","- C18 H15 F N O3 P -","- C144 H120 F8 N8 O24 P8 -","8","2","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.1147","0.0638","","","0.1316","0.1569","","","","","","0.972","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108937","10.06","0.0002","10.4577","0.0002","10.6104","0.0002","109.098","0.001","95.734","0.001","116.967","0.001","898.35","0.03","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 I N O3 P -","- C18 H15 I N O3 P -","- C36 H30 I2 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.044","0.0358","","","0.055","0.0575","","","","","","1.064","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108938","24.8534","0.0005","7.2695","0.0001","19.7913","0.0004","90","","103.346","0.001","90","","3479.16","0.11","100","2","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H15 Br N O3 P -","- C18 H15 Br N O3 P -","- C144 H120 Br8 N8 O24 P8 -","8","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0569","0.0388","","","0.0817","0.0874","","","","","","1.026","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108939","10.3815","0.0002","9.3201","0.0002","17.813","0.0003","90","","90.725","0.001","90","","1723.39","0.06","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H15 Cl N O3 P -","- C18 H15 Cl N O3 P -","- C72 H60 Cl4 N4 O12 P4 -","4","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0635","0.0475","","","0.1095","0.1163","","","","","","1.04","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108940","10.1285","0.0007","9.148","0.0007","17.8798","0.0014","86.225","0.003","90.171","0.003","91.354","0.003","1652.6","0.2","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 F N O3 P -","- C18 H15 F N O3 P -","- C72 H60 F4 N4 O12 P4 -","4","2","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.1305","0.0761","","","0.1902","0.2262","","","","","","1.025","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108941","25.2005","0.0005","7.3428","0.0002","19.8275","0.0004","90","","103.083","0.001","90","","3573.69","0.14","100","2","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H15 I N O3 P -","- C18 H15 I N O3 P -","- C144 H120 I8 N8 O24 P8 -","8","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0291","0.0258","","","0.0582","0.0595","","","","","","1.063","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:16",""
"2108942","10.1665","0.0006","9.3374","0.0005","17.5495","0.001","90","","94.912","0.002","90","","1659.83","0.16","100","2","99.95","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 F2 N O3 P -","- C18 H14 F2 N O3 P -","- C72 H56 F8 N4 O12 P4 -","4","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0786","0.049","","","0.0881","0.0981","","","","","","1.031","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:17",""
"2108943","9.2189","0.0006","10.0245","0.0007","10.0445","0.0007","68.276","0.003","84.831","0.003","69.889","0.003","809.02","0.1","100","2","100.25","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H14 F2 N O3 P -","- C18 H14 F2 N O3 P -","- C36 H28 F4 N2 O6 P2 -","2","1","","Hasija, Avantika; Som, Shubham; Chopra, Deepak","Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622000889","","","0.71073","MoKα","","0.0767","0.0461","","","0.0901","0.1003","","","","","","1.056","","","","has coordinates,has Fobs","273718","2022-03-16","02:57:17",""
"2108944","14.2169","0.0017","3.76791","0.00022","13.7214","0.0015","90","","102.298","0.014","90","","718.16","0.13","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone, alpha-phase","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, alpha-phase","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C40 H20 F4 N4 O4 -","2","0.5","RA5106","Habermehl, Stefan; Schlesinger, Carina; Schmidt, Martin U.","Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001500","powder diffraction","","1.54056","CuKα~1~","","0.02618","","","","","","","","4.402","","","","","","","has coordinates,has Fobs","273773","2022-03-18","02:53:21",""
"2108945","3.7718","0.0011","6.4792","0.0018","15.774","0.0049","93.744","0.026","92.189","0.021","100.918","0.019","377.2","0.19","300","","300","","","","","","","","","5","P -1","-P 1","2","2,9-Dichloro-quinacridone, Pigment Red 202, alpha-phase","2,9-Dichloroquino[2,3-b]acridine-7,14(5H,12H)-dione, alpha-phase","","- C20 H10 Cl2 N2 O2 -","- C20 H10 Cl2 N2 O2 -","- C20 H10 Cl2 N2 O2 -","1","0.5","RA5106","Habermehl, Stefan; Schlesinger, Carina; Schmidt, Martin U.","Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001500","powder diffraction","","1.54056","CuKα~1~","","0.190794","","","","","","","","1.135","","","","","","","has coordinates,has Fobs","273773","2022-03-18","02:53:22",""
"2108946","8.7976","0.0003","14.331","0.007","7.986","0.0003","90","","96.276","0.003","90","","1000.8","0.5","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","XK5091","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1129","0.0849","","","0.2291","0.2643","","","","","","1.093","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:19",""
"2108947","8.7885","0.0004","14.26","0.008","8.0361","0.0004","90","","96.465","0.004","90","","1000.7","0.6","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1273","0.0886","","","0.2202","0.2491","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","273774","2022-03-18","02:54:20",""
"2108948","8.672","0.007","14.14","0.12","8.197","0.01","90","","97.39","0.08","90","","997","9","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.2857","0.1553","","","0.4174","0.4823","","","","","","1.302","","","","has coordinates,has disorder,has Fobs","273774","2022-03-18","02:54:20",""
"2108949","8.485","0.002","13.72","0.03","8.568","0.002","90","","99.15","0.02","90","","985","2","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1602","0.1046","","","0.2849","0.3304","","","","","","1.068","","","","has coordinates,has disorder,has Fobs","273774","2022-03-18","02:54:20",""
"2108950","8.444","0.0004","13.728","0.009","8.5839","0.0004","90","","99.365","0.004","90","","981.8","0.6","298","2","298","2","100000","","100000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.0812","0.0586","","","0.146","0.1629","","","","","","1.065","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:20",""
"2108951","8.782","0.006","14.117","0.0009","7.9575","0.0005","90","","96.241","0.018","90","","980.7","0.7","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1262","0.0635","","","0.1313","0.1574","","","","","","1.043","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:20",""
"2108952","8.785","0.007","14.1121","0.001","7.9525","0.0006","90","","96.26","0.02","90","","980","0.8","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1366","0.0621","","","0.1412","0.1744","","","","","","1.058","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:20",""
"2108953","8.7518","0.001","14.129","0.0014","7.9658","0.0009","90","","96.24","0.03","90","","979.17","0.19","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.1297","0.0637","","","0.157","0.1806","","","","","","1.055","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:20",""
"2108954","8.7","0.05","14.11","0.008","7.995","0.005","90","","96.57","0.14","90","","975","6","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.2232","0.0836","","","0.231","0.308","","","","","","0.916","","","","has coordinates,has disorder,has Fobs","273774","2022-03-18","02:54:21",""
"2108955","8.48","0.05","13.582","0.007","8.538","0.005","90","","99.2","0.17","90","","971","6","298","2","298","2","400000","","400000","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","","Bakowicz, Julia; Turowska-Tyrk, Ilona","The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001810","","","0.71073","MoKα","","0.3058","0.1398","","","0.3225","0.4046","","","","","","0.975","","","","has coordinates,has Fobs","273774","2022-03-18","02:54:23",""
"2108956","7.7242","0.0008","9.0042","0.0001","13.3769","0.0001","92.44","0.004","96.223","0.004","112.469","0.003","851.09","0.09","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H36 N2 O24 -","- C32 H36 N2 O24 -","- C32 H36 N2 O24 -","1","0.5","","Pal, Rumpa; Jelsch, Christian; Momma, Koichi; Grabowsky, Simon","π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis","Acta Crystallographica Section B","2022","78","2","","","10.1107/S2052520622001457","","","0.71073","MoKα","","0.0309","0.0227","","","0.0284","0.0292","","","","","","1.333","","","","has coordinates,has Fobs","274056","2022-03-29","01:36:40",""
"2108957","52.879","0.0014","52.879","0.0014","5.36308","0.00013","90","","90","","120","","12987.1","0.6","298","","298","","","","","","","","","3","R -3 :H","-R 3","148","<i>N</i>,<i>N</i>',<i>N</i>''-Tributyldiindolocarbazole","5,8,14-Tributyldiindolo[3,2-<i>b</i>;2',3'-<i>h</i>]carbazole","","- C36 H39 N3 -","- C36 H39 N3 -","- C648 H702 N54 -","18","1","AW5063","Vilche, Anna; Bujaldón, Roger; Alcobé, Xavier; Velasco, Dolores; Puigjaner, Cristina","Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first <i>N</i>,<i>N</i>',<i>N</i>''-trialkyldiindolocarbazole","Acta Crystallographica Section B","2022","78","2","253","260","10.1107/S2052520622001858","powder diffraction","","1.5418","Cukα","","","","","","","","","0.0354","4.0539","","","","","","","has coordinates","274413","2022-04-07","01:45:24",""
"2108958","20.6752","0.0012","3.7474","0.0001","25.1061","0.0015","90","0.003","111.624","0.006","90","0.003","1808.28","0.18","95","0.1","95","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H14 N4 O2 S -","- C24 H14 N4 O2 S -","- C96 H56 N16 O8 S4 -","4","1","","Postnikov, Valery A.; Sorokina, Natalia I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Sorokin, Timofei A.; Freidzon, Alexandra Ya.; Stepko, Anastasia S.; Borshchev, Oleg V.; Skorotetsky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergey A.","A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties","Acta Crystallographica Section B","2022","78","2","261","269","10.1107/S2052520622001846","","x-ray","0.71073","MoKα","","0.0767","0.0388","","","0.0391","0.0427","","","","1.77","1.77","1.42","","","","has coordinates,has Fobs","274414","2022-04-07","01:45:57",""
"2108959","20.7891","0.0016","3.8267","0.0002","25.145","0.002","90","0.005","111.747","0.007","90","0.005","1858","0.2","295","0.1","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H14 N4 O2 S -","- C24 H14 N4 O2 S -","- C96 H56 N16 O8 S4 -","4","1","","Postnikov, Valery A.; Sorokina, Natalia I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Sorokin, Timofei A.; Freidzon, Alexandra Ya.; Stepko, Anastasia S.; Borshchev, Oleg V.; Skorotetsky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergey A.","A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties","Acta Crystallographica Section B","2022","78","2","261","269","10.1107/S2052520622001846","","x-ray","0.71073","MoKα","","0.0936","0.0372","","","0.0364","0.0417","","","","1.64","1.64","1.23","","","","has coordinates,has Fobs","274414","2022-04-07","01:45:58",""
"2108960","12.08917","0.00015","12.08917","0.00015","12.08917","0.00015","90","","90","","90","","1766.81","0.04","270","1","270","1","","","","","","","","6","I a -3 d","-I 4bd 2c 3","230","RE Garnet","","","- Al5 Dy0.75 Gd0.75 Ho0.75 O12 Tb0.75 -","- Al5 Dy0.75 Gd0.75 Ho0.75 O12 Tb0.75 -","- Al40 Dy6 Gd6 Ho6 O96 Tb6 -","8","0.0833333","","Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya","Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002967","","x-ray","0.71073","MoKα","","0.0146","0.0137","","","0.0285","0.0288","","","","","","1.359","","","","has coordinates","274908","2022-05-05","01:44:41",""
"2108961","12.0516","0.0004","12.0516","0.0004","12.0516","0.0004","90","","90","","90","","1750.39","0.1","270","1","270","1","","","","","","","","6","I a -3 d","-I 4bd 2c 3","230","RE Garnet","","","- Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -","- Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -","- Al40 Dy6 Gd6 Lu6 O96 Tb6 -","8","0.0833333","","Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya","Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002967","","x-ray","0.71073","MoKα","","0.0543","0.0539","","","0.142","0.1425","","","","","","1.859","","","","has coordinates","274908","2022-05-05","01:44:42",""
"2108962","12.0703","0.0003","12.0703","0.0003","12.0703","0.0003","90","","90","","90","","1758.55","0.08","270","1","270","1","","","","","","","","6","I a -3 d","-I 4bd 2c 3","230","RE Garnet","","","- Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -","- Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -","- Al40 Dy6 Gd6 Lu6 O96 Tb6 -","8","0.0833333","","Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya","Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002967","","x-ray","0.71073","MoKα","","0.0138","0.0135","","","0.0293","0.0294","","","","","","1.444","","","","has coordinates","274908","2022-05-05","01:44:42",""
"2108963","11.8862","0.0003","13.1419","0.0003","18.8884","0.0004","90","","90","","90","","2950.51","0.12","298.15","","298.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","glycyrrhetinic acid isopropyl ester","","","- C33 H52 O4 -","- C33 H52 O4 -","- C132 H208 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Tykarska, Ewa","Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002517","","","1.54184","CuKα","","0.0443","0.0387","","","0.1026","0.114","","","","","","1.076","","","","has coordinates,has Fobs","274909","2022-05-05","01:45:49",""
"2108964","13.1807","0.0003","13.2466","0.0004","17.2198","0.0005","90","","90","","90","","3006.57","0.14","298","2","298.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","glycyrrhetinic acid isopropyl ester","","","- C33 H52 O4 -","- C33 H52 O4 -","- C132 H208 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Tykarska, Ewa","Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002517","","","1.54184","CuKα","","0.0565","0.0544","","","0.1619","0.1656","","","","","","1.051","","","","has coordinates,has disorder","274909","2022-05-05","01:45:49",""
"2108965","13.02432","0.00014","12.99238","0.00013","16.69407","0.00019","90","","90","","90","","2824.92","0.05","298.15","","298.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C32 H50 O4 -","- C32 H50 O4 -","- C128 H200 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Tykarska, Ewa","Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002517","","","1.54184","CuKα","","0.0411","0.0394","","","0.1038","0.106","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","274909","2022-05-05","01:45:50",""
"2108966","12.9136","0.0002","13.7752","0.0003","18.7441","0.0004","90","","90","","90","","3334.34","0.11","298.15","","298.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C36 H57 N O5 -","- C36 H57 N O5 -","- C144 H228 N4 O20 -","4","1","","Langer, Dominik; Wicher, Barbara; Tykarska, Ewa","Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002517","","","1.54178","CuKα","","0.0411","0.0374","","","0.0961","0.1004","","","","","","1.036","","","","has coordinates,has Fobs","274909","2022-05-05","01:45:50",""
"2108967","6.9129","0.0001","6.4872","0.0001","11.2465","0.0002","90","","90.4816","0.0015","90","","504.336","0.014","80","","80","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0292","0.0267","","","0.0734","0.075","","","","","","1.0223","","","","has coordinates","275356","2022-05-12","01:39:44",""
"2108968","6.9146","0.0001","6.4963","0.0001","11.252","0.0002","90","","90.49","0.0014","90","","505.414","0.014","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0286","0.0261","","","0.0699","0.0714","","","","","","1.0533","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108969","6.9165","0.0001","6.5072","0.0001","11.2575","0.0002","90","","90.4987","0.0013","90","","506.648","0.014","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0303","0.0279","","","0.0731","0.0748","","","","","","1.0408","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108970","6.9184","0.0001","6.5187","0.0001","11.2646","0.0002","90","","90.5108","0.0013","90","","508.002","0.014","140","","140","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0327","0.0299","","","0.077","0.0793","","","","","","1.0395","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108971","6.9209","0.0001","6.5336","0.0001","11.2726","0.0002","90","","90.5215","0.0014","90","","509.708","0.014","164","","164","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0342","0.0309","","","0.0809","0.0833","","","","","","1.0397","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108972","6.9254","0.0001","6.5582","0.0001","11.2866","0.0002","90","","90.5441","0.0013","90","","512.593","0.014","200","","200","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0377","0.0334","","","0.088","0.0917","","","","","","1.0317","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108973","6.9303","0.0001","6.5873","0.0001","11.3017","0.0003","90","","90.5672","0.0015","90","","515.92","0.017","240","","240","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0442","0.0387","","","0.1059","0.1106","","","","","","1.0134","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108974","6.935","0.0001","6.619","0.0001","11.3172","0.0002","90","","90.5886","0.0016","90","","519.463","0.014","280","","280","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0696","0.0574","","","0.1682","0.1874","","","","","","1.0455","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108975","6.9413","0.0001","6.6532","0.0002","11.3353","0.0003","90","","90.608","0.002","90","","523.46","0.02","320","","320","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.0952","0.0774","","","0.2052","0.2402","","","","","","1.0429","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108976","6.9484","0.0001","6.6942","0.0002","11.3547","0.0004","90","","90.618","0.002","90","","528.12","0.03","360","","360","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diamino-2,2-dinitroethylene","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","WU5002","Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry","Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material","Acta Crystallographica Section B","2022","78","3","","","10.1107/S2052520622002700","","x-ray","0.66418","synchrotron","","0.1182","0.0949","","","0.2478","0.287","","","","","","1.0073","","","","has coordinates","275356","2022-05-12","01:39:45",""
"2108977","7.3806","0.0002","7.3806","0.0002","31.5783","0.0016","90","","90","","120","","1489.71","0.09","257","2","257","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 -","- C8.25015 H25.4988 Br1.5 Fe0.75 N4.5 O0.75 -","- C33.0006 H101.995 Br6 Fe3 N18 O3 -","4","0.111111","","Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm","Preliminary observations of the interplay of radiation damage with spin crossover","Acta Crystallographica Section B","2022","78","3 Part 1","","","10.1107/S205252062200467X","","x-ray","0.78405","synchrotron","","0.0424","0.0422","","","0.1227","0.123","","","","","","1.234","","","","has coordinates,has Fobs","275678","2022-05-28","01:40:04",""
"2108978","7.3869","0.0003","7.3869","0.0003","31.2243","0.0014","90","","90","","120","","1475.53","0.11","152","2","152","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 -","- C8.25015 H25.4988 Br1.5 Fe0.75 N4.5 O0.75 -","- C33.0006 H101.995 Br6 Fe3 N18 O3 -","4","0.111111","","Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm","Preliminary observations of the interplay of radiation damage with spin crossover","Acta Crystallographica Section B","2022","78","3 Part 1","","","10.1107/S205252062200467X","","x-ray","0.78405","synchrotron","","0.0517","0.0487","","","0.1349","0.1407","","","","","","1.093","","","","has coordinates,has Fobs","275678","2022-05-28","01:40:05",""
"2108979","7.4091","0.0004","7.4091","0.0004","31.216","0.002","90","","90","","120","","1484.02","0.15","83","2","83","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 -","- C8.25015 H25.4988 Br1.5 Fe0.75 N4.5 O0.75 -","- C33.0006 H101.995 Br6 Fe3 N18 O3 -","4","0.111111","","Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm","Preliminary observations of the interplay of radiation damage with spin crossover","Acta Crystallographica Section B","2022","78","3 Part 1","","","10.1107/S205252062200467X","","x-ray","0.78405","synchrotron","","0.0952","0.0863","","","0.227","0.2432","","","","","","1.138","","","","has coordinates,has Fobs","275678","2022-05-28","01:40:05",""
"2108980","10.321","0.003","15.231","0.004","15.663","0.004","82.73","0.006","80.201","0.005","71.847","0.006","2298.4","1.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H54 F12 I2 P2 -","- C42 H54 F12 I2 P2 -","- C84 H108 F24 I4 P4 -","2","1","","Zheng, Dan Ni; Szell, Patrick M. J.; Khiri, Safaa; Ovens, Jeffrey S.; Bryce, David L.","Solid-state multinuclear magnetic resonance and X-ray crystallographic investigation of the phosphorus···iodine halogen bond in a bis(dicyclohexylphenylphosphine)(1,6-diiodoperfluorohexane) cocrystal","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622004322","","","0.71073","MoKα","","0.2034","0.1226","","","0.163","0.1922","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","275737","2022-06-02","02:11:07",""
"2108981","12.3686","0.0002","12.3686","0.0002","21.1962","0.0004","90","","90","","120","","2808.21","0.08","293","2","293","2","","","","","","","","5","P -3","-P 3","147","","","","- C6 H24 Co2 N6 O15 -","- C6 H24 Co2 N6 O15 -","- C36 H144 Co12 N36 O90 -","6","1","YH5018","Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey","Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~]","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S205252062200405X","","x-ray","0.71073","MoKα","","0.0474","0.0318","","","0.0795","0.0843","","","","","","1.058","","","","has coordinates,has Fobs","275738","2022-06-02","02:14:54",""
"2108982","7.56","0.0002","9.7304","0.0003","11.9386","0.0003","84.368","0.001","87.579","0.001","70.534","0.001","823.99","0.04","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H18 Ir2 N6 O12 -","- C6 H18 Ir2 N6 O12 -","- C12 H36 Ir4 N12 O24 -","2","1","YH5018","Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey","Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~]","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S205252062200405X","","x-ray","0.71073","MoKα","","0.0274","0.0221","","","0.0544","0.0557","","","","","","1.006","","","","has coordinates,has Fobs","275738","2022-06-02","02:14:55",""
"2108983","10.2003","0.0008","10.2003","0.0008","29.408","0.004","90","","90","","120","","2649.9","0.5","150","2","150","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- C12 H30 Co Ir2 K3 N6 O30 -","- C12 H18 Co Ir2 K3 N6 O30 -","- C36 H54 Co3 Ir6 K9 N18 O90 -","3","0.166667","YH5018","Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey","Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~]","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S205252062200405X","","x-ray","0.71073","MoKα","","0.0205","0.0184","","","0.0417","0.0424","","","","","","1.111","","","","has coordinates,has Fobs","275738","2022-06-02","02:14:57",""
"2108984","12.05","0.008","8.11","0.003","31.47","0.018","90","","92.48","0.03","90","","3073","3","100","2","100","","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C68 H67 N4 O18 Zn2 -","- C68 H67 N4 O18 Zn2 -","- C136 H134 N8 O36 Zn4 -","2","0.5","LO5107","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","","0.82612","synchrotron","","0.1011","0.0912","","","0.2343","0.2468","","","","","","1.068","","","","has coordinates,has Fobs","275739","2022-06-02","02:16:27",""
"2108985","13.9887","0.0007","6.891","0.0002","14.3405","0.0007","90","","109.51","0.005","90","","1303","0.11","298","2","298.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H32 Cu N2 O12 -","- C22 H32 Cu N2 O12 -","- C44 H64 Cu2 N4 O24 -","2","1","","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","x-ray","0.71073","MoKα","","0.0448","0.0376","","","0.0882","0.0939","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","275739","2022-06-02","02:16:28",""
"2108986","11.279","0.003","5.5252","0.0009","17.45","0.003","90","","96.84","0.02","90","","1079.7","0.4","298.5","","298.5","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H24 Cu N2 O8 -","- C22 H24 Cu N2 O8 -","- C44 H48 Cu2 N4 O16 -","2","0.5","","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","","0.71073","MoKα","","0.1085","0.0584","","","0.125","0.1515","","","","","","1.036","","","","has coordinates,has Fobs","275739","2022-06-02","02:16:28",""
"2108987","7.245","0.0017","7.251","0.0012","16.014","0.003","91.685","0.011","97.664","0.007","112.798","0.008","765.6","0.3","100","2","100","","","","","","","","","5","P 1","P 1","1","","","","- C34 H34 Cu N2 O9 -","- C34 H34 Cu N2 O9 -","- C34 H34 Cu N2 O9 -","1","1","","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","","0.79986","synchrotron","","0.0613","0.06","","","0.157","0.1589","","","","","","1.042","","","","has coordinates,has Fobs","275739","2022-06-02","02:16:28",""
"2108988","13.9687","0.0007","6.8845","0.0003","14.3443","0.0007","90","","109.401","0.005","90","","1301.13","0.11","298","2","298.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H32 Cu N4 O9 -","- C22 H32 Cu N4 O9 -","- C44 H64 Cu2 N8 O18 -","2","1","","Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia","Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003912","","x-ray","0.71073","MoKα","","0.0887","0.0783","","","0.2122","0.2307","","","","","","1.086","","","","has coordinates","275739","2022-06-02","02:16:28",""
"2108989","9.5638","0.0001","9.5638","0.0001","7.579","0.0001","90","","90","","120","","600.349","0.012","90","0.1","90","","","","","","","","","5","R 3 2 :H","R 3 2""","155","Samarium bismuth iron borate","Samarium bismuth triiron tetrakis(borate)","","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B12 Bi0.21 Fe9 O36 Sm2.79 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0112","0.0112","","","0.0296","0.0296","","","","1.08","1.08","1.08","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:33",""
"2108990","9.5635","0.0001","9.5635","0.0001","7.5823","0.0001","90","","90","","120","","600.572","0.012","199.99","0.19","199.99","","","","","","","","","5","R 3 2 :H","R 3 2""","155","Samarium bismuth iron borate","Samarium bismuth triiron tetrakis(borate)","","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B12 Bi0.21 Fe9 O36 Sm2.79 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0113","0.0113","","","0.0303","0.0303","","","","1.04","1.04","1.04","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:34",""
"2108991","9.5642","0.0001","9.5642","0.0001","7.5883","0.0001","90","","90","","120","","601.136","0.012","293","0.11","293","","","","","","","","","5","R 3 2 :H","R 3 2""","155","Samarium bismuth iron borate","Samarium bismuth triiron tetrakis(borate)","","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B12 Bi0.21 Fe9 O36 Sm2.79 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0122","0.0122","","","0.0321","0.0321","","","","1.04","1.04","1.04","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:34",""
"2108992","9.565","0.0001","9.565","0.0001","7.5972","0.0001","90","","90","","120","","601.941","0.012","399.97","0.16","399.97","","","","","","","","","5","R 3 2 :H","R 3 2""","155","Samarium bismuth iron borate","Samarium bismuth triiron tetrakis(borate)","","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B4 Bi0.07 Fe3 O12 Sm0.93 -","- B12 Bi0.21 Fe9 O36 Sm2.79 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0123","0.0122","","","0.0293","0.0294","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:34",""
"2108993","9.5665","0.0001","9.5665","0.0001","7.5911","0.0001","90","","90","","120","","601.647","0.012","293","","293","","","","","","","","","4","R 3 2 :H","R 3 2""","155","","","","- B4 Fe3 O12 Sm -","- B4 Fe3 O12 Sm -","- B12 Fe9 O36 Sm3 -","3","0.166667","XK5093","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.","Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003948","","x-ray","0.71073","MoKα","","0.0091","0.0091","","","0.0263","0.0263","","","","1.02","1.02","1.02","","","","has coordinates,has Fobs","275740","2022-06-02","02:17:34",""
"2108994","10.4613","0.0003","31.2244","0.0008","12.2241","0.0003","90","","104.45","0.003","90","","3866.66","0.18","295","2","295","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Bis[1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-ium-4-yl)-1,4-dihydroquinoline-3-carboxylato]copper(II) sulfate heptahydrate,","","- C32 H50 Cu F2 N6 O17 S -","- C32 H49 Cu F2 N6 O17 S -","- C128 H196 Cu4 F8 N24 O68 S4 -","4","1","","Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique","Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003766","","","1.5418","CuKα","","0.0688","0.0472","","","0.122","0.1421","","","","","","1.005","","","","has coordinates,has Fobs","275741","2022-06-02","02:18:27",""
"2108995","7.3063","0.0003","10.8907","0.0005","16.4396","0.0005","90","","90.67","0.003","90","","1308.02","0.09","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis{1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitroimide)dinitratocopper(II)","","- C16 H26 Cu N8 O14 S2 -","- C16 H26 Cu N8 O14 S2 -","- C32 H52 Cu2 N16 O28 S4 -","2","0.5","","Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique","Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003766","","x-ray","0.71073","MoKα","","0.0605","0.0431","","","0.0935","0.1033","","","","","","1.058","","","","has coordinates,has Fobs","275741","2022-06-02","02:18:28",""
"2108996","16.0117","0.0009","9.6657","0.0009","17.4382","0.0009","90","","101.948","0.007","90","","2640.3","0.3","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H16 N2 O5 -","- C12 H16 N2 O5 -","- C96 H128 N16 O40 -","8","1","LO5096","Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V.","Polymorphic transition due to grinding: the case of 3-[1-(<i>tert</i>-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003900","","","0.71073","MoKα","","0.0724","0.0426","","","0.095","0.1086","","","","","","1.027","","","","has coordinates","275742","2022-06-02","02:19:20",""
"2108997","14.3254","0.001","8.7613","0.0007","11.4085","0.0008","90","","112.48","0.008","90","","1323.07","0.18","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H16 N2 O5 -","- C12 H16 N2 O5 -","- C48 H64 N8 O20 -","4","1","","Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V.","Polymorphic transition due to grinding: the case of 3-[1-(<i>tert</i>-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid","Acta Crystallographica Section B","2022","78","3 Part 2","","","10.1107/S2052520622003900","","","0.71073","MoKα","","0.0702","0.0593","","","0.1648","0.1751","","","","","","1.103","","","","has coordinates,has Fobs","275742","2022-06-02","02:19:24",""
"2108998","6.0931","0.0004","3.4921","0.0002","11.8409","0.0007","90","0","103.842","0.002","90","0","244.63","0.03","100","","100","","","","","","","","see text","3","P 1 21/c 1","-P 2ybc","14","oxalic","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Davidson, Max L.; Grabowsky, Simon; Jayatilaka, Dylan","X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate","Acta Crystallographica Section B","2022","78","3 Part 1","397","415","10.1107/S2052520622004103","","","0.317295","","","0.018","0.018","","0.0226","0.0226","0.0226","0.0306","","1.3431","1.3431","1.3431","1.3431","","","","has coordinates,has disorder","275936","2022-06-09","01:52:32",""
"2108999","3.5885","0.0009","6.7605","0.0017","22.434","0.006","90","","92.748","0.008","90","","543.6","0.2","10","","10","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","SO5076","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0773","0.0432","","","0.0479","0.0502","","","","2.03","2.03","1.72","","","","has coordinates","275937","2022-06-09","01:56:56",""
"2109000","3.633","0.001","6.753","0.002","22.546","0.005","90","","92.39","0.02","90","","552.7","0.3","122","","122","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0759","0.0368","","","0.0456","0.0477","","","","2.48","2.48","1.97","","","","has coordinates","275937","2022-06-09","01:57:06",""
"2109001","14.3433","0.0009","3.6086","0.0002","10.6023","0.0007","90","","100.982","0.001","90","","538.72","0.06","10","","10","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0376","0.0333","","","0.0462","0.0467","","","","2.86","2.86","2.69","","","","has coordinates","275937","2022-06-09","01:57:06",""
"2109002","14.328","0.0003","3.633","0.0013","10.628","0.0017","90","","101.169","0.007","90","","542.7","0.2","122","","122","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C20 H20 N12 O4 -","4","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0661","0.037","","","0.0558","0.0567","","","","3.35","3.35","2.73","","","","has coordinates","275937","2022-06-09","01:57:06",""
"2109003","7.1818","0.0007","3.6295","0.0004","10.6533","0.0011","90","","106.377","0.001","90","","266.43","0.05","10","","10","","","","","","","","","4","P 1 c 1","P -2yc","7","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C10 H10 N6 O2 -","2","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.04","0.037","","","0.0419","0.0423","","","","2.04","2.04","1.98","","","","has coordinates","275937","2022-06-09","01:57:06",""
"2109004","7.173","0.0017","3.65","0.0013","10.686","0.002","90","","106.487","0.017","90","","268.27","0.13","122","","122","","","","","","","","","4","P 1 c 1","P -2yc","7","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C10 H10 N6 O2 -","2","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0942","0.0474","","","0.0524","0.0545","","","","2.24","2.24","1.81","","","","has coordinates","275937","2022-06-09","01:57:07",""
"2109005","5.1026","0.0006","5.7083","0.0007","9.8487","0.0012","97.526","0.004","98.499","0.003","106.564","0.004","267.37","0.06","10","","10","","","","","","","","","4","P -1","-P 1","2","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C10 H10 N6 O2 -","2","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.0818","0.0517","","","0.0575","0.0603","","","","2.2","2.2","1.89","","","","has coordinates","275937","2022-06-09","01:57:07",""
"2109006","5.128","0.0014","5.708","0.0012","9.857","0.004","97.45","0.03","98.04","0.03","106.55","0.02","269.45","0.15","122","","122","","","","","","","","","4","P -1","-P 1","2","Pyrazinamide","","","- C5 H5 N3 O -","- C5 H5 N3 O -","- C10 H10 N6 O2 -","2","1","","Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard","Dynamics and disorder: on the stability of pyrazinamide polymorphs","Acta Crystallographica Section B","2022","78","3 Part 1","416","424","10.1107/S2052520622004577","","x-ray","0.71073","MoKα","","0.054","0.0397","","","0.0635","0.0647","","","","2.85","2.85","2.6","","","","has coordinates","275937","2022-06-09","01:57:07",""
"2109007","16.8658","0.0005","9.3282","0.0003","3.63523","0.0001","90","","90","","90","","571.92","0.03","298","","298","","","","","","","","","3","P n a m","-P 2c 2n","62","","","","- H2 O8 V3 -","- H2 O8 V3 -","- H8 O32 V12 -","4","0.5","","Schoiber, Jürgen; Söllinger, Daniela; Baran, Volodymyr; Diemant, Thomas; Redhammer, Günther J.; Behm, R. Jurgen; Pokrant, Simone","Resolving the structure of V~3~O~7~·H~2~O and Mo-substituted V~3~O~7~·H~2~O","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006473","powder diffraction","","1.5482","ConstantWavelengthNeutronDiffraction","","","","","","","","","4.6453","","","","","","","","has coordinates,has Fobs","276888","2022-07-23","03:43:47",""
"2109008","16.879","0.0012","9.3325","0.0005","3.64357","0.00019","90","","90","","90","","573.95","0.06","298","","298","","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- H2 Mo0.15 O8 V2.85 -","- H2 Mo0.15692 O8 V2.84308 -","- H8 Mo0.62768 O32 V11.3723 -","4","0.5","","Schoiber, Jürgen; Söllinger, Daniela; Baran, Volodymyr; Diemant, Thomas; Redhammer, Günther J.; Behm, R. Jurgen; Pokrant, Simone","Resolving the structure of V~3~O~7~·H~2~O and Mo-substituted V~3~O~7~·H~2~O","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006473","powder diffraction","","","'CuKα","","","","","","","","","7.0756","","","","","","","","has coordinates,has Fobs","276888","2022-07-23","03:43:48",""
"2109009","7.1158","0.0002","13.118","0.0003","14.9298","0.0004","91.25","0.002","91.505","0.002","99.452","0.002","1373.75","0.06","130","2","130","2","","","","","","","","3","P 1","P 1","1","methyl ester of oleanolic acid","","","- C31 H50 O3 -","- C31 H50 O3 -","- C62 H100 O6 -","2","2","RM5063","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0314","0.0313","","","0.084","0.0842","","","","","","1.033","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:18",""
"2109010","7.1484","0.0001","13.3087","0.0003","15.0523","0.0003","92.456","0.002","94.221","0.002","98.518","0.002","1410.28","0.05","130","2","130.15","","","","","","","","","3","P 1","P 1","1","ethyl ester of oleanolic acid","","","- C32 H52 O3 -","- C32 H52 O3 -","- C64 H104 O6 -","2","2","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0353","0.0349","","","0.0924","0.0927","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","276889","2022-07-23","03:46:19",""
"2109011","7.1965","0.0002","13.3283","0.0002","15.0866","0.0003","92.599","0.001","94.416","0.002","98.623","0.002","1424.08","0.05","130","2","130.15","","","","","","","","","3","P 1","P 1","1","","","","- C32 H50.57 O4 -","- C32 H50.568 O4 -","- C64 H101.136 O8 -","2","2","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.0397","0.039","","","0.1001","0.1008","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","276889","2022-07-23","03:46:19",""
"2109012","7.1971","0.0002","13.5381","0.0003","15.4611","0.0004","94.146","0.002","96.768","0.002","96.674","0.002","1480.16","0.07","130","2","130","2","","","","","","","","3","P 1","P 1","1","isopropyl ester of oleanolic acid","","","- C33 H54 O3 -","- C33 H54 O3 -","- C66 H108 O6 -","2","2","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0335","0.0326","","","0.0843","0.0854","","","","","","1.029","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:19",""
"2109013","6.8066","0.0001","12.8648","0.0002","17.883","0.0003","90","","94.885","0.001","90","","1560.25","0.04","130","2","130.15","","","","","","","","","3","P 1 21 1","P 2yb","4","","benzyl ester of oleanolic acid","","- C37 H54 O3 -","- C37 H54 O3 -","- C74 H108 O6 -","2","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.035","0.0331","","","0.0832","0.0852","","","","","","1.027","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109014","6.7857","0.0002","13","0.0003","17.8671","0.0004","90","","94.87","0.002","90","","1570.44","0.07","130","2","130","2","","","","","","","","3","P 1 21 1","P 2yb","4","benzyl ester of 11-keto oleanolic acid","","","- C37 H52 O4 -","- C37 H52 O4 -","- C74 H104 O8 -","2","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.0319","0.0311","","","0.08","0.0808","","","","","","1.025","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109015","6.8841","0.0001","12.2006","0.0001","17.7696","0.0002","90","","89.794","0.001","90","","1492.46","0.03","130","2","130","2","","","","","","","","3","P 1 21 1","P 2yb","4","n-butyl ester of oleanolic acid","","","- C34 H56 O3 -","- C34 H56 O3 -","- C68 H112 O6 -","2","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0343","0.0332","","","0.0874","0.0884","","","","","","1.044","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109016","12.1308","0.0005","12.7614","0.0003","20.027","0.0004","90","","90","","90","","3100.3","0.16","130","2","130.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","n-butyl ester of 11-keto oleanolic acid","","","- C34 H54 O4 -","- C34 H54 O4 -","- C136 H216 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.0779","0.075","","","0.2132","0.216","","","","","","1.115","","","","has coordinates,has disorder,has Fobs","276889","2022-07-23","03:46:20",""
"2109017","10.7032","0.0001","16.2471","0.0002","17.3698","0.0003","90","","90","","90","","3020.54","0.07","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","n-butyl ester of 11-keto oleanolic acid","","","- C34 H54 O4 -","- C34 H54 O4 -","- C136 H216 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.0375","0.0364","","","0.0996","0.1009","","","","","","1.027","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109018","10.3008","0.0002","16.2751","0.0002","17.6374","0.0002","90","","90","","90","","2956.85","0.08","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","iso-butyl ester of oleanolic acid","","","- C34 H56 O3 -","- C34 H56 O3 -","- C136 H224 O12 -","4","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54184","CuKα","","0.0356","0.034","","","0.0868","0.0892","","","","","","1.035","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109019","10.3043","0.0002","16.1852","0.0003","17.627","0.0004","90","","90","","90","","2939.78","0.1","130","2","130.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C34 H54 O4 -","- C34 H54 O4 -","- C136 H216 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa","Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622005972","","","1.54178","CuKα","","0.039","0.0359","","","0.0887","0.0913","","","","","","1.054","","","","has coordinates,has Fobs","276889","2022-07-23","03:46:20",""
"2109020","20.4487","0.0009","7.4362","0.0002","20.4513","0.0009","90","","119.953","0.006","90","","2694.5","0.2","123","2","123","2","","","","","","","","4","P 1 21 1","P 2yb","4","mimetite","","","- As4 Cl1.33 O16 Pb6.67 -","- As4 Cl1.33333 O16 Pb6.66667 -","- As24 Cl8 O96 Pb40 -","6","3","TQ5003","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0717","0.0551","","","0.119","0.1288","","","","","","1.075","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:15",""
"2109021","10.2378","0.0003","20.4573","0.0007","7.4457","0.0002","90","","90","","120.039","0.005","1349.96","0.1","288","2","288","2","","","","","","","","4","P 1 1 21/b","-P 2bc","14","mimetite","","","- As4 Cl1.33 O16 Pb6.67 -","- As4 Cl1.33333 O16.1067 Pb6.65733 -","- As12 Cl4 O48.32 Pb19.972 -","3","0.75","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0465","0.0394","","","0.0837","0.0861","","","","","","1.138","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:16",""
"2109022","10.2398","0.0004","20.4774","0.0009","7.4554","0.0003","90","","90","","119.981","0.006","1354.1","0.13","273","2","273","2","","","","","","","","4","P 1 1 21/b","-P 2bc","14","mimetite","","","- As3 Cl O12 Pb5 -","- As3 Cl O12 Pb5 -","- As12 Cl4 O48 Pb20 -","4","1","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0411","0.0318","","","0.0683","0.0714","","","","","","1.05","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:16",""
"2109023","10.2552","0.0003","20.4913","0.0006","7.4576","0.0002","90","","90","","119.993","0.002","1357.29","0.07","288","2","288","2","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","","mimetite","- As2 Cl0.67 O8 Pb3.33 -","- As2 Cl0.666667 O8 Pb3.33333 -","- As12 Cl4 O48 Pb20 -","6","1.5","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0426","0.0327","","","0.0745","0.078","","","","","","1.056","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:16",""
"2109024","10.2544","0.0004","20.5052","0.0007","7.4568","0.0002","90","","90","","119.971","0.005","1358.26","0.1","353","2","353","2","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","","mimetite","- As4 Cl1.33 O16 Pb6.67 -","- As4 Cl1.33333 O16 Pb6.66667 -","- As12 Cl4 O48 Pb20 -","3","0.75","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0395","0.0289","","","0.0658","0.0688","","","","","","1.079","","","","has coordinates,has Fobs","276890","2022-07-23","03:48:16",""
"2109025","10.2722","0.0003","10.2722","0.0003","7.4537","0.0003","90","","90","","120","","681.13","0.04","393","2","393","2","","","","","","","","4","P 63/m","-P 6c","176","mimetite","","","- As3 Cl O12 Pb5 -","- As3 Cl O12 Pb5 -","- As6 Cl2 O24 Pb10 -","2","0.166667","","Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.","Role of lone-pair electron localization in temperature-induced phase transitions in mimetite","Acta Crystallographica Section B","2022","78","4","","","10.1107/S2052520622006254","","","0.56087","AgKα","","0.0317","0.0265","","","0.0581","0.0594","","","","","","1.145","","","","has coordinates","276890","2022-07-23","03:48:16",""
"2109026","7.9341","0.0003","8.014","0.0003","15.3431","0.0006","90","","91.259","0.001","90","","975.34","0.06","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C21 H18 N4 O2 Pb S -","- C21 H18 N4 O2 Pb S -","- C42 H36 N8 O4 Pb2 S2 -","2","1","LO5101","Mahmoudi, Ghodrat; García-Santos, Isabel; Pittelkow, Michael; Kamounah, Fadhil S.; Zangrando, Ennio; Babashkina, Maria G.; Frontera, Antonio; Safin, Damir A.","The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative","Acta Crystallographica Section B","2022","78","4","685","694","10.1107/S2052520622005789","","","0.71073","MoKα","","0.0157","0.0146","","","0.033","0.0336","","","","","","1.045","","","","has coordinates,has Fobs","276974","2022-07-28","01:45:36",""
"2109027","9.7872","0.001","8.4868","0.0005","7.407","0.007","90","","100.43","0.03","90","","605.1","0.6","298","2","298","2","0","","0","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","XK5096","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1044","0.0567","","","0.1269","0.165","","","","","","1.093","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:09",""
"2109028","9.7823","0.0009","8.4929","0.0005","7.412","0.007","90","","100.44","0.03","90","","605.6","0.6","298","2","298","2","10000","","10000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.098","0.0576","","","0.1321","0.1526","","","","","","1.059","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:18",""
"2109029","9.7272","0.0009","8.4963","0.0005","7.332","0.007","90","","100.45","0.03","90","","595.9","0.6","298","2","298","2","360000","","360000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2.66667 H10.6667 N1.33333 O6.66667 P1.33333 -","- C8 H32 N4 O20 P4 -","3","0.75","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0847","0.0512","","","0.1126","0.1313","","","","","","1.058","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:38",""
"2109030","9.6758","0.0008","8.4905","0.0004","7.306","0.005","90","","100.43","0.03","90","","590.3","0.4","293","2","293","2","510000","","510000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1044","0.06","","","0.1358","0.1738","","","","","","1.078","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:43",""
"2109031","9.6118","0.0008","8.4921","0.0004","7.251","0.005","90","","100.4","0.03","90","","582.1","0.4","293","2","293","2","880000","","880000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0926","0.0525","","","0.1197","0.1476","","","","","","1.078","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:45",""
"2109032","9.5551","0.0009","8.501","0.0005","7.182","0.006","90","","100.35","0.03","90","","573.9","0.5","293","2","293","2","1210000","","1210000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0972","0.0576","","","0.1291","0.1568","","","","","","1.051","","","","has coordinates,has Fobs","277573","2022-09-02","01:50:51",""
"2109033","9.4961","0.0009","8.5028","0.0005","7.127","0.006","90","","100.38","0.03","90","","566","0.5","293","2","293","2","1630000","","1630000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0947","0.0554","","","0.1297","0.1607","","","","","","1.06","","","","has coordinates,has Fobs","277573","2022-09-02","01:51:08",""
"2109034","9.4462","0.001","8.5075","0.0006","7.057","0.007","90","","100.46","0.03","90","","557.7","0.6","293","2","293","2","1940000","","1940000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0912","0.0533","","","0.1289","0.1522","","","","","","1.094","","","","has coordinates,has Fobs","277573","2022-09-02","01:51:13",""
"2109035","9.3869","0.0008","8.5115","0.0004","6.98","0.005","90","","100.5","0.03","90","","548.3","0.4","293","2","293","2","","","2460000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2.66667 H10.6667 N1.33333 O6.66667 P1.33333 -","- C8 H32 N4 O20 P4 -","3","0.75","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0856","0.0511","","","0.1115","0.1325","","","","","","1.061","","","","has coordinates,has Fobs","277573","2022-09-02","01:51:27",""
"2109036","9.3265","0.0008","8.5118","0.0005","6.889","0.006","90","","100.68","0.03","90","","537.4","0.5","293","2","293","2","3080000","","3080000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0855","0.0536","","","0.1166","0.1417","","","","","","1.095","","","","has coordinates,has Fobs","277573","2022-09-02","01:51:39",""
"2109037","9.2779","0.0011","8.5031","0.0006","6.835","0.007","90","","100.76","0.04","90","","529.7","0.6","293","2","293","2","3600000","","3600000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0934","0.0558","","","0.1248","0.1444","","","","","","1.097","","","","has coordinates,has Fobs","277573","2022-09-02","01:52:04",""
"2109038","9.2492","0.001","8.5144","0.0006","6.769","0.006","90","","100.94","0.03","90","","523.4","0.5","293","2","293","2","4060000","","4060000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0946","0.0516","","","0.1142","0.1335","","","","","","1.037","","","","has coordinates,has Fobs","277573","2022-09-02","01:52:20",""
"2109039","9.2008","0.0008","8.5014","0.0005","6.745","0.005","90","","100.94","0.03","90","","518","0.4","293","2","293","2","4540000","","4540000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.117","0.0659","","","0.1507","0.1865","","","","","","1.154","","","","has coordinates,has Fobs","277573","2022-09-02","01:52:45",""
"2109040","9.1703","0.001","8.4987","0.0005","6.695","0.006","90","","101.01","0.03","90","","512.2","0.5","293","2","293","2","5000000","","5000000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.0993","0.057","","","0.1252","0.149","","","","","","1.039","","","","has coordinates,has Fobs","277573","2022-09-02","01:53:03",""
"2109041","9.1302","0.0011","8.4972","0.0005","6.657","0.007","90","","101","0.04","90","","507","0.5","293","2","293","2","5520000","","5520000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1194","0.0672","","","0.1435","0.1774","","","","","","1.053","","","","has coordinates,has Fobs","277573","2022-09-02","01:53:17",""
"2109042","9.1044","0.0014","8.4959","0.0008","6.628","0.009","90","","100.98","0.05","90","","503.3","0.7","293","2","293","2","6000000","","6000000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1258","0.0714","","","0.1586","0.189","","","","","","1.079","","","","has coordinates,has Fobs","277573","2022-09-02","01:53:32",""
"2109043","9.07","0.0017","8.4856","0.0009","6.61","0.011","90","","100.98","0.06","90","","499.4","0.8","293","2","293","2","6520000","","6520000","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C2 H8 N O5 P -","- C2 H8 N O5 P -","- C8 H32 N4 O20 P4 -","4","1","","Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V.","The effect of hydrostatic compression on the crystal structure of glycinium phosphite","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008289","","x-ray","0.71073","MoKα","","0.1422","0.0752","","","0.1739","0.2197","","","","","","1.074","","","","has coordinates,has Fobs","277573","2022-09-02","01:53:36",""
"2109044","16.4064","0.0014","8.7386","0.0009","14.8229","0.0014","90","","104.983","0.003","90","","2052.9","0.3","99.99","","99.99","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H30 N2 S -","- C23 H30 N2 S -","- C92 H120 N8 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0435","0.0368","","","0.0899","0.0972","","","","","","1.032","","","","has coordinates,has Fobs","277574","2022-09-02","02:02:50",""
"2109045","17.4279","0.0004","15.2522","0.0004","31.0253","0.0007","90","","90","","90","","8247","0.3","100","","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C23 H30 N2 Se -","- C23 H30 N2 Se -","- C368 H480 N32 Se16 -","16","2","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0517","0.0361","","","0.0721","0.0777","","","","","","1.027","","","","has coordinates,has Fobs","277574","2022-09-02","02:02:57",""
"2109046","13.0884","0.0006","12.976","0.0005","14.4293","0.0007","90","","113.028","0.002","90","","2255.32","0.18","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C25 H33 N3 S -","- C25 H33 N3 S -","- C100 H132 N12 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0483","0.0383","","","0.0865","0.0956","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:02",""
"2109047","13.1365","0.0003","13.3024","0.0002","14.2478","0.0003","90","","113.156","0.0007","90","","2289.18","0.08","100","2","100.02","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C25 H33 N3 Se -","- C25 H33 N3 Se -","- C100 H132 N12 Se4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0332","0.0257","","","0.0563","0.0611","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:13",""
"2109048","7.9505","0.0004","8.5048","0.0004","18.2812","0.0009","81.04","0.003","89.926","0.002","85.125","0.002","1216.54","0.1","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H30 I2 N2 S -","- C23 H30 I2 N2 S -","- C46 H60 I4 N4 S2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0405","0.0344","","","0.0696","0.0717","","","","","","1.121","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:16",""
"2109049","8.0282","0.0006","8.4305","0.0008","18.3525","0.0016","81.814","0.004","89.706","0.004","85.171","0.004","1225.08","0.18","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H30 I2 N2 Se -","- C23 H30 I2 N2 Se -","- C46 H60 I4 N4 Se2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0314","0.0229","","","0.0446","0.0491","","","","","","1.1","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:24",""
"2109050","8.3022","0.0009","11.351","0.0011","15.5656","0.0016","83.691","0.004","87.18","0.004","75.024","0.004","1408.1","0.3","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H30 I4 N2 S -","- C23 H30 I4 N2 S -","- C46 H60 I8 N4 S2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0206","0.0172","","","0.0369","0.0392","","","","","","1.183","","","","has coordinates,has Fobs","280578","2023-01-25","08:34:37",""
"2109051","11.0063","0.0007","22.9632","0.0014","11.1015","0.0006","90","","93.024","0.002","90","","2801.9","0.3","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C23 H30 I4 N2 Se -","- C23 H30 I4 N2 Se -","- C92 H120 I16 N8 Se4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0753","0.0624","","","0.1194","0.1269","","","","","","1.173","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:24",""
"2109052","8.4541","0.0004","8.5353","0.0004","22.0045","0.0011","93.258","0.002","90.198","0.002","98.032","0.002","1569.59","0.13","99.99","","99.99","","","","","","","","","6","P -1","-P 1","2","","","","- C24 H32 Cl2 I4 N2 Se -","- C24 H32 Cl2 I4 N2 Se -","- C48 H64 Cl4 I8 N4 Se2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0239","0.0193","","","0.0398","0.0426","","","","","","1.13","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109053","13.2501","0.0006","11.0708","0.0006","45.509","0.003","90","","96.722","0.002","90","","6629.8","0.6","100.01","","100.01","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C26 H35 I5 N2 O Se -","- C26 H35 I5 N2 O Se -","- C208 H280 I40 N16 O8 Se8 -","8","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0772","0.067","","","0.1363","0.1419","","","","","","1.098","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109054","8.7838","0.0008","14.2194","0.0015","15.1418","0.0015","63.522","0.003","74.494","0.004","80.494","0.004","1628.9","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C29 H41 I3 N2 O S -","- C29 H41 I3 N2 O S -","- C58 H82 I6 N4 O2 S2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0553","0.0331","","","0.057","0.0691","","","","","","1.195","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109055","8.8091","0.0005","14.2584","0.0008","15.1228","0.0009","63.952","0.002","74.061","0.002","81.113","0.002","1639.67","0.17","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C29 H41 I3 N2 O Se -","- C29 H41 I3 N2 O Se -","- C58 H82 I6 N4 O2 Se2 -","2","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0329","0.0243","","","0.0466","0.0515","","","","","","1.142","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109056","7.6668","0.0005","16.8546","0.0011","22.3786","0.0015","90","","90","","90","","2891.8","0.3","100","","100","","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C29 H30 F4 I2 N2 S -","- C29 H30 F4 I2 N2 S -","- C116 H120 F16 I8 N8 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0288","0.0253","","","0.0554","0.0583","","","","","","1.104","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109057","8.208","0.0002","12.9974","0.0002","27.2463","0.0005","90","","90","","90","","2906.71","0.1","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C29 H30 F4 I2 N2 S -","- C29 H30 F4 I2 N2 S -","- C116 H120 F16 I8 N8 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0381","0.0313","","","0.06","0.0646","","","","","","1.094","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:25",""
"2109058","8.2583","0.0002","12.9953","0.0004","27.224","0.0007","90","","90","","90","","2921.65","0.14","99.99","","99.99","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C29 H30 F4 I2 N2 Se -","- C29 H30 F4 I2 N2 Se -","- C116 H120 F16 I8 N8 Se4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0253","0.0219","","","0.0423","0.0443","","","","","","1.126","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:25",""
"2109059","39.0981","0.0014","17.0474","0.0006","7.3957","0.0002","90","","94.344","0.001","90","","4915.2","0.3","99.99","","99.99","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C52 H60 F4 I2 N4 S2 -","- C52 H60 F4 I2 N4 S2 -","- C208 H240 F16 I8 N16 S8 -","4","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0412","0.0285","","","0.0529","0.0613","","","","","","1.159","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:25",""
"2109060","39.058","0.004","17.2429","0.0014","7.4287","0.0006","90","","94.012","0.004","90","","4990.8","0.8","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C52 H60 F4 I2 N4 Se2 -","- C52 H60 F4 I2 N4 Se2 -","- C208 H240 F16 I8 N16 Se8 -","4","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0446","0.0312","","","0.0585","0.068","","","","","","1.237","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109061","7.502","0.0007","12.2475","0.0011","14.478","0.0013","104.905","0.003","95.822","0.003","104.609","0.003","1224.1","0.2","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C52 H60 F4 I2 N4 S2 -","- C52 H60 F4 I2 N4 S2 -","- C52 H60 F4 I2 N4 S2 -","1","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0391","0.0296","","","0.0541","0.06","","","","","","1.133","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109062","7.5969","0.0004","12.1995","0.0007","14.4439","0.0008","104.613","0.0018","95.7464","0.0019","104.119","0.0018","1237.43","0.12","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C52 H60 F4 I2 N4 Se2 -","- C52 H60 F4 I2 N4 Se2 -","- C52 H60 F4 I2 N4 Se2 -","1","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0183","0.0168","","","0.0405","0.0414","","","","","","1.065","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109063","13.3377","0.0006","15.2129","0.0006","13.0613","0.0005","90","","109.998","0.001","90","","2490.41","0.18","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H60 F4 I2 N4 S2 -","- C52 H60 F4 I2 N4 S2 -","- C104 H120 F8 I4 N8 S4 -","2","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.029","0.024","","","0.0518","0.0558","","","","","","1.095","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:25",""
"2109064","39.226","0.004","7.9811","0.0009","30.341","0.004","90","","106.162","0.004","90","","9123.3","1.8","99.99","","99.99","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C87 H90 F9 I9 N6 S3 -","- C87 H90 F9 I9 N6 S3 -","- C348 H360 F36 I36 N24 S12 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0603","0.0533","","","0.1144","0.1171","","","","","","1.27","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:29",""
"2109065","8.0412","0.0006","30.07","0.002","12.4774","0.001","90","","92.632","0.003","90","","3013.8","0.4","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H30 F3 I3 N2 Se -","- C29 H30 F3 I3 N2 Se -","- C116 H120 F12 I12 N8 Se4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0457","0.0306","","","0.0548","0.0635","","","","","","1.173","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:29",""
"2109066","7.8472","0.0005","16.1751","0.0013","21.7956","0.0019","90","","90","","90","","2766.5","0.4","100.01","","100.01","","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C29 H30 F5 I N2 S -","- C29 H30 F5 I N2 S -","- C116 H120 F20 I4 N8 S4 -","4","1","RM5061","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0369","0.0281","","","0.0565","0.0628","","","","","","1.117","","","","has coordinates,has Fobs","277574","2022-09-02","02:03:29",""
"2109067","25.9292","0.0014","8.0709","0.0004","20.4309","0.0011","90","","113.037","0.002","90","","3934.6","0.4","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C76 H60 F25 I5 N4 Se2 -","- C76 H60 F25 I5 N4 Se2 -","- C152 H120 F50 I10 N8 Se4 -","2","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0277","0.0236","","","0.0512","0.0528","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:29",""
"2109068","7.917","0.0006","11.6457","0.0008","15.0306","0.001","67.358","0.002","83.953","0.002","72.067","0.002","1216.73","0.15","99.99","","99.99","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H30 I2 N2 S -","- C24 H30 I2 N2 S -","- C48 H60 I4 N4 S2 -","2","1","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0362","0.0318","","","0.067","0.0704","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:29",""
"2109069","7.9777","0.0005","11.7334","0.0007","15.0059","0.0009","67.54","0.002","82.671","0.002","71.632","0.002","1231.91","0.13","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C48 H60 I4 N4 Se2 -","- C48 H60 I4 N4 Se2 -","- C48 H60 I4 N4 Se2 -","1","0.5","","Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.","Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008150","","","0.71073","MoKα","","0.0341","0.0296","","","0.0612","0.065","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","277574","2022-09-02","02:03:29",""
"2109070","10.149","0.0013","10.149","0.0013","6.7957","0.0018","90","","90","","120","","606.19","0.19","294","","294","","","","","","","","synthetic","4","P 63/m","-P 6c","176","","","","- Ca5 Cl O12 V3 -","- Ca5 Cl O12 V3 -","- Ca10 Cl2 O24 V6 -","2","0.166667","","Matsuura, Mimiko; Okudera, Hiroki","Structures of Ca~5~(VO~4~)~3~Cl and Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and repulsion on the anion in apatite-type compounds","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008095","powder diffraction","","0.71069","Mo-Kα","","","0.0188","","","","0.0178","","","","","","0.3924","","","","has coordinates,has Fobs","277758","2022-09-10","01:16:55",""
"2109071","9.5773","0.0005","9.5773","0.0005","6.8033","0.0006","90","","90","","120","","540.43","0.06","294","","294","","","","","","","","synthetic","5","P 63/m","-P 6c","176","","","","- Ca4.78 Cl0.78 Na0.22 O12 P3 -","- Ca4.78 Cl0.78 Na0.22 O12 P3 -","- Ca9.56 Cl1.56 Na0.44 O24 P6 -","2","0.166667","","Matsuura, Mimiko; Okudera, Hiroki","Structures of Ca~5~(VO~4~)~3~Cl and Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and repulsion on the anion in apatite-type compounds","Acta Crystallographica Section B","2022","78","5","","","10.1107/S2052520622008095","powder diffraction","","0.71069","Mo-Kα","","","0.0269","","","","0.0286","","","","","","0.8593","","","","has coordinates,has Fobs","277758","2022-09-10","01:16:55",""
"2109072","5.8522","0.0008","8.236","0.003","5.867","0.005","90","","90","","90","","282.8","0.3","443","","443","","","","","","","","","3","I m m a","-I 2b 2","74","","","","- Hf O3 Pb -","- Hf O3 Pb -","- Hf4 O12 Pb4 -","4","0.25","","Bosak, Alexei; Svitlyk, Volodymyr; Arakcheeva, Alla; Burkovsky, Roman; Diadkin, Vadim; Roleder, Krystian; Chernyshov, Dmitry","Incommensurate crystal structure of PbHfO~3~","Acta Crystallographica Section B","2020","76","1","7","12","10.1107/S205252061901494X","","x-ray","0.77865","synchrotron","","0.0456","0.0432","","","0.1305","0.1326","","","","4.4","4.4","3.69","","","","has coordinates,has Fobs","278858","2022-10-28","14:35:32",""
"2109073","8.6385","0.0001","6.6817","","11.6069","0.0001","90","","107.466","0.001","90","","639.061","0.01","100","0.11","100","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","cyanuric acid dihydrate","1,3,5-triazine-2,4,6-triol","","- C3 H7 N3 O5 -","- C3 H7 N3 O5 -","- C12 H28 N12 O20 -","4","0.5","PX5048","Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria","New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622008800","","","0.71073","MoKα","","0.017","0.017","","","","0.034","","","","","","0.995","","","","has coordinates,has Fobs","278939","2022-11-04","02:48:41",""
"2109074","8.0808","0.0003","8.1662","0.0003","20.3821","0.0008","90","","90","","90","","1345","0.09","100","","100","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria","New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622008800","","x-ray","0.71073","MoKα","","0.0301","0.0218","","","0.0436","0.0462","","","","","","0.939","","","","has coordinates,has Fobs","278939","2022-11-04","02:48:45",""
"2109075","8.1019","0.0013","8.1922","0.0013","20.442","0.003","90","","90","","90","","1356.8","0.4","100","","100","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","triptycene","","","- C20 H14 -","- C20 H14 -","- C80 H56 -","4","1","","Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria","New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622008800","","neutron","","neutron","","0.0629","0.0627","","","0.0987","0.0989","","","","4.38","4.38","4.39","","","","has coordinates,has Fobs","280578","2023-01-25","08:34:37",""
"2109076","9.246","0.0014","12.2731","0.0018","3.0092","0.0005","90","","90","","90","","341.48","0.09","293","","293","","","","","","","","","6","P b a m","-P 2 2ab","55","","","","- Al0.1 B Fe0.45 Mg2.15 O5 Ti0.3 -","- Al0.1 B Fe0.45 Mg2.15 O5 Ti0.3 -","- Al0.4 B4 Fe1.8 Mg8.6 O20 Ti1.2 -","4","0.5","","Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Levashova, Irina O.; Shablinskii, Andrey P.; Cherosov, Mikhail A.; Bubnova, Rimma S.; Vagizov, Farit G.; Krzhizhanovskaya, Maria G.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.","X-ray diffraction and Mössbauer spectroscopy study of oxoborate azoproite (Mg,Fe^2+^)~2~(Fe^3+^,Ti,Mg,Al)O~2~(BO~3~): an <i>in situ</i> temperature-dependent investigation (5 {łeq} <i>T</i> {łeq} 1650K)","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009349","","x-ray","0.71069","MoKα","","0.0601","0.0497","","","0.0679","0.069","","","","3.02","3.02","2.76","","","","has coordinates","278940","2022-11-04","02:49:47",""
"2109077","5.5329","0.0005","9.9018","0.001","7.0147","0.0007","90","","100.309","0.009","90","","378.1","0.06","140","0.1","140","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0272","0.0211","","","0.0416","0.0433","","","","","","1.044","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109078","5.5204","0.0005","9.8941","0.0008","6.9655","0.0006","90","","100.34","0.009","90","","374.27","0.06","120","0.1","120","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0277","0.022","","","0.0481","0.0506","","","","","","1.094","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109079","5.5087","0.0004","9.8814","0.0008","6.9315","0.0006","90","","100.379","0.008","90","","371.13","0.05","100","0.1","100","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0252","0.0211","","","0.0469","0.0484","","","","","","1.082","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109080","5.2831","0.0006","9.491","0.0009","6.5957","0.0006","90","","100.623","0.011","90","","325.05","0.06","295","2","295","2","","","1830000","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0183","0.0163","","","0.0423","0.0425","","","","","","1.245","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109081","5.2524","0.0006","9.4479","0.0012","6.535","0.0006","90","","100.664","0.01","90","","318.69","0.06","295","2","295","2","","","2130000","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0194","0.0189","","","0.0518","0.0521","","","","","","1.15","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:47",""
"2109082","5.173","0.0008","9.3305","0.0018","6.3822","0.0009","90","","100.777","0.017","90","","302.61","0.09","295","2","295","2","","","3070000","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0358","0.0314","","","0.0867","0.0892","","","","","","1.174","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:48",""
"2109083","5.107","0.003","9.206","0.007","6.285","0.003","90","","101.08","0.06","90","","290","0.3","295","2","295","2","","","3870000","","","","","3","P 1 21/n 1","-P 2yn","14","","bromoethane","","- C2 H5 Br -","- C2 H5 Br -","- C8 H20 Br4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0747","0.0584","","","0.129","0.1346","","","","","","1.226","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109084","5.85463","0.00016","10.1532","0.0003","7.2722","0.0002","90","","102.701","0.003","90","","421.71","0.02","140","0.1","140","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0123","0.0119","","","0.027","0.0272","","","","","","1.246","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109085","5.83962","0.00016","10.1442","0.0003","7.2368","0.0002","90","","102.705","0.003","90","","418.2","0.02","120","0.1","120","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0119","0.0115","","","0.0253","0.0254","","","","","","1.272","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109086","5.82719","0.00015","10.1348","0.0002","7.20284","0.00019","90","","102.711","0.003","90","","414.956","0.018","100","0.1","100","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0112","0.011","","","0.023","0.0231","","","","","","1.314","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109087","5.5767","0.0013","9.7073","0.0006","6.8424","0.0003","90","","102.262","0.01","90","","361.96","0.09","295","2","295","2","","","1880000","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0268","0.0256","","","0.0682","0.0685","","","","","","1.256","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109088","5.5292","0.0009","9.6336","0.0007","6.7597","0.0002","90","","102.209","0.008","90","","351.92","0.06","295","2","295","2","","","2400000","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0379","0.0375","","","0.1374","0.1378","","","","","","1.38","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109089","5.4696","0.0008","9.5403","0.0006","6.6492","0.0006","90","","102.28","0.013","90","","339.03","0.06","295","2","295","2","","","3180000","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.0355","0.0352","","","0.0968","0.0969","","","","","","1.324","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109090","5.4335","0.0011","9.4863","0.0007","6.584","0.0004","90","","102.191","0.012","90","","331.71","0.08","295","2","295","2","","","3620000","","","","","3","P 1 21/n 1","-P 2yn","14","","iodoethane","","- C2 H5 I -","- C2 H5 I -","- C8 H20 I4 -","4","1","AW5073","Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin","Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622010149","","","0.71073","MoKα","","0.027","0.0263","","","0.0696","0.07","","","","","","1.357","","","","has coordinates,has Fobs","279168","2022-11-10","02:38:50",""
"2109091","7.0381","0.0001","12.2643","0.0002","12.4636","0.0002","103.215","0.001","97.797","0.001","93.497","0.001","1032.92","0.03","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H21 Cl N4 O6 -","- C19 H21 Cl N4 O6 -","- C38 H42 Cl2 N8 O12 -","2","1","AW5075","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0752","0.0438","","","0.1047","0.1167","","","","","","1.056","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:14",""
"2109092","8.7472","0.0003","16.9734","0.0005","13.248","0.0004","90","","94.886","0.001","90","","1959.78","0.11","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H23 N3 O5 -","- C19 H23 N3 O5 -","- C76 H92 N12 O20 -","4","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0645","0.0512","","","0.1351","0.1445","","","","","","1.06","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:15",""
"2109093","6.9734","0.0003","11.254","0.0005","13.4029","0.0006","89.949","0.002","82.689","0.002","74.261","0.002","1003.55","0.08","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H25 N3 O4 -","- C21 H25 N3 O4 -","- C42 H50 N6 O8 -","2","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0492","0.0393","","","0.0992","0.1074","","","","","","1.035","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:18",""
"2109094","6.9538","0.0003","18.9491","0.0008","15.9042","0.0007","90","","99.261","0.002","90","","2068.35","0.15","173","2","173","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H21 N5 O8 -","- C19 H21 N5 O8 -","- C76 H84 N20 O32 -","4","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0701","0.0539","","","0.1288","0.1395","","","","","","1.074","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:18",""
"2109095","6.9773","0.0004","20.6482","0.0011","10.5035","0.0005","90","","98.764","0.002","90","","1495.56","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H20 N3 O4 -","- C14 H20 N3 O4 -","- C56 H80 N12 O16 -","4","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0533","0.0437","","","0.1045","0.1125","","","","","","1.027","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:18",""
"2109096","6.8701","0.0003","12.1647","0.0006","12.1779","0.0006","101.13","0.002","92.818","0.002","105.005","0.002","959.26","0.08","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H22 N4 O6 -","- C19 H22 N4 O6 -","- C38 H44 N8 O12 -","2","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0579","0.045","","","0.12","0.1357","","","","","","1.071","","","","has coordinates,has Fobs","279169","2022-11-10","02:41:18",""
"2109097","8.5777","0.0005","17.5407","0.0009","13.22","0.0008","90","","96.605","0.002","90","","1975.86","0.19","133","2","133","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H23 N3 O6 -","- C19 H23 N3 O6 -","- C76 H92 N12 O24 -","4","1","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","x-ray","0.71073","MoKα","","0.0425","0.0377","","","0.1009","0.1049","","","","","","0.993","","","","has coordinates","279169","2022-11-10","02:41:18",""
"2109098","41.7","0.002","8.2992","0.0004","12.9536","0.0008","90","","97.033","0.002","90","","4449.2","0.4","173","","173","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C45 H52 N6 O13 -","- C45 H52 N6 O13 -","- C180 H208 N24 O52 -","4","0.5","","Scheepers, Matthew Clarke; Lemmerer, Andreas","Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol","Acta Crystallographica Section B","2022","78","6","","","10.1107/S2052520622009532","","","0.71073","MoKα","","0.0704","0.056","","","0.1366","0.1502","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","279169","2022-11-10","02:41:18",""
"2109099","13.3428","0.0004","18.932","0.0005","8.9404","0.0002","90","","90.361","0.002","90","","2258.35","0.1","150","2","423","2","","","","","","","","7","C 1 2/m 1","-C 2y","12","aluminophosphate oxocuprate","sodium alumonophosphate oxocuprate chloride","","- Al8 Cl7 Cu24 Li4.19 Na19.81 O105 P24 -","- Al8 Cl7 Cu24 Li4.192 Na19.808 O105.004 P24 -","- Al8 Cl7 Cu24 Li4.192 Na19.808 O105.004 P24 -","1","0.125","JE5049","Yakubovich, Olga V.; Kiriukhina, Galina V.; Simonov, Sergey V.; Volkov, Anatoly S.; Dimitrova, Olga V.","(Na,Li)~3~(Cl,OH)[Cu~3~OAl(PO~4~)~3~]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure","Acta Crystallographica Section B","2023","79","1","24","31","10.1107/S2052520622011696","","","0.71073","MoKα","","0.0405","0.039","","","0.1089","0.1097","","","","","","1.165","","","","has coordinates,has Fobs","281906","2023-03-16","03:03:17",""
"2109100","7.0815","0.0002","6.6996","0.0002","16.7734","0.0005","90","","101.256","0.0013","90","","780.48","0.04","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- H5 Nd O8 Se2 -","- H5 Nd O8 Se2 -","- H20 Nd4 O32 Se8 -","4","1","","Murtazoev, Alisher F.; Berdonosov, Peter S.; Aksenov, Sergey M.; Kuznetsov, Alexey N.; Dolgikh, Valery A.; Nelyubina, Yulia V.; Merlino, Stefano","Polytypism of Ln(SeO<sub>3</sub>)(HSeO<sub>3</sub>)·2H<sub>2</sub>O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO<sub>3</sub>)(HSeO<sub>3</sub>)·2H<sub>2</sub>O, DFT calculations and order/disorder description.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","2","176","183","10.1107/S2052520622012227","","x-ray","0.71075","MoKα","","0.0408","0.0376","","","0.0579","0.0608","","","","1.52","1.52","1.55","","","","has coordinates,has Fobs","282433","2023-04-05","16:28:55",""
"2109101","8.5104","0.0012","8.5104","0.0012","5.1975","0.001","90","","90","","90","","376.44","0.1","293","2","293","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba2 O8 Si2 Ti -","- Ba2 O8 Si2 Ti -","- Ba4 O16 Si4 Ti2 -","2","0.25","RA5120","Chukanov, Nikita V.; Kazheva, Olga N.; Fischer, Reinhard X.; Aksenov, Sergey M.","Refinement of the crystal structure of fresnoite, Ba<sub>2</sub>TiSi<sub>2</sub>O<sub>8</sub>, from Löhley (Eifel district, Germany); Gladstone-Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with pentacoordinated Ti<sup>IV</sup> and a titanyl bond.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","2","184","194","10.1107/S2052520622012045","","","0.71073","MoKα","","0.0115","0.0115","","","0.0267","0.0267","","","","","","1.196","","","","has coordinates,has Fobs","282434","2023-04-05","16:29:04",""
"2310026","7.241","","12.648","","9.216","","90","","90","","90","","844.04","","","","196","","","","","","","","","3","Pmcn(00\g)ss0","","","","","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","","BP5035","Li, Liang; Wölfel, Alexander; Schönleber, Andreas; Mondal, Swastik; Schreurs, Antoine M. M.; Kroon-Batenburg, Loes M. J.; van Smaalen, Sander","Modulated anharmonic ADPs are intrinsic to aperiodic crystals: a case study on incommensurate Rb~2~ZnCl~4~","Acta Crystallographica Section B","2011","67","3","205","217","10.1107/S0108768111013814","","","0.5","X-ray","","0.103","0.103","","","0.1429","0.1429","","","","","","6.51","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310027","7.241","","12.648","","9.216","","90","","90","","90","","844.04","","","","196","","","","","","","","","3","Pmcn(00\g)ss0","","","","","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","","BP5035","Li, Liang; Wölfel, Alexander; Schönleber, Andreas; Mondal, Swastik; Schreurs, Antoine M. M.; Kroon-Batenburg, Loes M. J.; van Smaalen, Sander","Modulated anharmonic ADPs are intrinsic to aperiodic crystals: a case study on incommensurate Rb~2~ZnCl~4~","Acta Crystallographica Section B","2011","67","3","205","217","10.1107/S0108768111013814","","","0.5","X-ray","","0.0563","0.0563","","","0.0705","0.0705","","","","","","3.28","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310028","4.3134","","4.3134","","5.8658","","90","","90","","120","","94.514","","831","","831","","","","","","","","","2","R-3m(00\g)","","","","","","- Sb8 Te3 -","- Sb2.172 Te0.828 -","- Sb2.172 Te0.828 -","1","","SO5052","Kifune, Kouichi; Fujita, Tomoko; Kubota, Yoshiki; Yamada, Noboru; Matsunaga, Toshiyuki","Crystallization of the chalcogenide compound Sb~8~Te~3~","Acta Crystallographica Section B","2011","67","5","381","385","10.1107/S0108768111033738","powder diffraction","","0.4209","synchrotron","","0.0621","0.056","","","0.0257","0.026","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310029","12.4596","0.0006","12.4596","0.0006","7.9042","0.0006","90","","90","","90","","1227.06","0.13","295","","295","","","","","","","","","5","X4bm","","","","","","- Ba0.721 Ca0.251 Ce0.024 Nb2 O6 -","","","10","","CK5044","Graetsch, Heribert A.; Pandey, Chandra Shekhar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred","Incommensurate modulation of calcium barium niobate (CBN28 and Ce:CBN28)","Acta Crystallographica Section B","2012","68","2","101","106","10.1107/S0108768111054863","","","0.71073","MoKα","","0.0384","0.0309","","","0.037","0.0393","","","","","","1.38","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310030","12.4529","0.0004","12.4529","0.0004","7.9242","0.0006","90","","90","","90","","1228.84","0.11","295","","295","","","","","","","","","4","X4bm","","","","","","- Ba0.72 Ca0.279 Nb2 O6 -","","","10","","CK5044","Graetsch, Heribert A.; Pandey, Chandra Shekhar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred","Incommensurate modulation of calcium barium niobate (CBN28 and Ce:CBN28)","Acta Crystallographica Section B","2012","68","2","101","106","10.1107/S0108768111054863","","","0.71073","MoKα","","0.0306","0.0276","","","0.0403","0.0414","","","","","","1.65","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310031","19.66","0.04","3.2487","0.0005","1.6065","0.0012","90","","105.9","0.1","90","","98.7","0.2","293","","293","","","","","","","","","3","C2/m(\a0\g)00","","","","","","- Ga0.889 O4.222 Zn2.889 -","- Ga1.93776 O8 Zn6.2972 -","- Ga1.93776 O8 Zn6.2972 -","1","","DK5003","Michiue, Yuichi; Kimizuka, Noboru; Kanke, Yasushi; Mori, Takao","Structure of (Ga~2~O~3~)~2~(ZnO)~13~ and a unified description of the homologous series (Ga~2~O~3~)~2~(ZnO)~2~~<i>n~+1</i>","Acta Crystallographica Section B","2012","68","3","250","260","10.1107/S0108768112016084","","x-ray","0.71069","","","0.113","0.0656","","0.2022","0.1421","","","","2.98","2.72","2.72","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310032","10.44365","0.000011","10.44365","0.000011","6.343562","0.000008","90","","90","","120","","599.195","0.0012","70","","70","","","","","","","","","3","R-3(00\g)0","","","","","","- Ca Mn7 O12 -","- Ca Mn7 O12 -","- Ca3 Mn21 O36 -","3","","PZ5097","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.","Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping","Acta Crystallographica Section B","2012","68","3","240","249","10.1107/S0108768112008038","powder diffraction","","0.39996","X-ray","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310033","10.443658","0.00001","10.443658","0.00001","6.343562","0.000007","90","","90","","120","","599.196","0.001","70","","70","","","","","","","","","3","R3(00\g)t","","","","","","- Ca Mn7 O12 -","- Ca Mn7 O12 -","- Ca3 Mn21 O36 -","3","","PZ5097","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.","Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping","Acta Crystallographica Section B","2012","68","3","240","249","10.1107/S0108768112008038","powder diffraction","","0.39996","X-ray","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310034","10.4372","0.0011","10.4372","0.0011","6.3414","0.0009","90","","90","","120","","598.25","0.12","60","","60","","","","","","","","","3","R31(00\g)ts","","","","","","- Ca Mn7 O12 -","","","6","","PZ5097","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.","Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping","Acta Crystallographica Section B","2012","68","3","240","249","10.1107/S0108768112008038","powder diffraction","neutron","2.41835","","","","","","","","","","","","","","","","","","has coordinates","209451","2020-10-21","18:00:00",""
"2310035","10.4312","0.0013","10.4312","0.0013","6.3417","0.0009","90","","90","","120","","597.59","0.14","60","","60","","","","","","","","","4","R31(00\g)ts","","","","","","- Ca Cu0.113 Mn6.887 O12 -","","","6","","PZ5097","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.","Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping","Acta Crystallographica Section B","2012","68","3","240","249","10.1107/S0108768112008038","powder diffraction","neutron","2.41835","","","","","","","","","","","","","","","","","","has coordinates","209451","2020-10-21","18:00:00",""
"2310036","10.4452","0.0002","10.4452","0.0002","6.3453","0.0002","90","","90","","120","","599.54","0.02","60","","60","","","","","","","","","3","R31(00\g)ts","","","","","","- Ca Mn7 O12 -","","","6","","PZ5097","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.","Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping","Acta Crystallographica Section B","2012","68","3","240","249","10.1107/S0108768112008038","powder diffraction","neutron","1.59493","neutron","","","","","","","","","","","","","","","","","has coordinates","209451","2020-10-21","18:00:00",""
"2310037","10.403","0.002","10.403","0.002","6.334","0.0014","90","","90","","120","","593.6","0.2","60","","60","","","","","","","","","4","R31(00\g)ts","","","","","","- Ca Cu0.246 Mn6.754 O12 -","","","6","","PZ5097","Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.","Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping","Acta Crystallographica Section B","2012","68","3","240","249","10.1107/S0108768112008038","powder diffraction","neutron","2.41835","","","","","","","","","","","","","","","","","","has coordinates","209451","2020-10-21","18:00:00",""
"2310038","3.5905","","5.4903","","3.4954","","90","","81.8989","","90","","68.217","","293","","293","","","","","","","","","4","X2/m(\a0\g)0s","","","","","","- Bi14 Fe12 O61 Sr21 -","","","8","","BP5040","Elcoro, Luis; Pérez, Olivier; Perez-Mato, J. M.; Petříček, Václav","Unified (3+1)-dimensional superspace description of the 2212-type stair-like [Bi~2~Sr~3~Fe~2~O~9~]~<i>m~</i>[Bi~4~Sr~6~Fe~2~O~16~] family of compounds","Acta Crystallographica Section B","2012","68","4","341","355","10.1107/S0108768112018095","","x-ray","0.71069","","","0.1447","0.086","","","0.0998","0.1042","","","","3.3","3.3","2.6","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310039","5.66785","0.00003","5.64098","0.00003","5.45603","0.00003","90","","89.6677","0.0003","90","","174.439","0.0016","295","","","","","","","","","","","3","F2(\a0\g)0","","","","","","- Bi0.737 Mo0.263 O1.895 -","","","4","","SN5110","Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.","Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)","Acta Crystallographica Section B","2012","68","4","323","340","10.1107/S0108768112017478","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310040","5.70284","0.00002","5.64841","0.00002","5.46579","0.00002","90","","89.5999","0.0002","90","","176.06","0.0011","295","","","","","","","","","","","3","F2/m(\a0\g)0s","","","","","","- Bi0.75 Mo0.25 O1.875 -","","","4","","SN5110","Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.","Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)","Acta Crystallographica Section B","2012","68","4","323","340","10.1107/S0108768112017478","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310041","5.76634","0.00001","5.64745","0.00001","5.46529","0.00001","90","","89.7935","0.0001","90","","177.977","0.0005","295","","","","","","","","","","","3","F2(\a0\g)0","","","","","","- Bi0.769 Mo0.231 O1.846 -","","","4","","SN5110","Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.","Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)","Acta Crystallographica Section B","2012","68","4","323","340","10.1107/S0108768112017478","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310042","5.64477","0.00007","5.63038","0.00006","5.4499","0.00006","90","","89.7498","0.0006","90","","173.208","0.003","295","","","","","","","","","","","3","F2/m(\a0\g)0s","","","","","","- Bi0.727 Mo0.273 O1.909 -","","","4","","SN5110","Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.","Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)","Acta Crystallographica Section B","2012","68","4","323","340","10.1107/S0108768112017478","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310043","3.6174","","5.48","","3.4641","","90","","81.2438","","90","","67.87","","293","","293","","","","","","","","","4","X2/m(\a0\g)0s","","","","","","- Bi12 Fe10 O52 Sr18 -","","","8","","BP5040","Elcoro, Luis; Pérez, Olivier; Perez-Mato, J. M.; Petříček, Václav","Unified (3+1)-dimensional superspace description of the 2212-type stair-like [Bi~2~Sr~3~Fe~2~O~9~]~<i>m~</i>[Bi~4~Sr~6~Fe~2~O~16~] family of compounds","Acta Crystallographica Section B","2012","68","4","341","355","10.1107/S0108768112018095","","x-ray","0.71069","","","0.0964","0.0964","","","0.1208","0.1208","","","","3","3","3","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310050","4.3037","0.0005","4.3037","0.0005","5.6452","0.0006","90","","90","","120","","90.551","0.018","545","","545","","","","","","","","","4","R-3m(00\g)00","","","","","","- Ag0.034 In0.037 Sb0.764 Te0.165 -","- Ag0.034 In0.037 Sb0.764 Te0.165 -","- Ag0.102 In0.111 Sb2.292 Te0.495 -","3","","DK5006","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kubota, Yoshiki; Kifune, Kouichi","Structural transformation of Sb-based high-speed phase-change material","Acta Crystallographica Section B","2012","68","6","559","570","10.1107/S0108768112039961","powder diffraction","","0.41873","","","0.0133","0.0133","","0.0198","0.0198","","","","0.98","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310057","4.3181","","4.3181","","5.7267","","90","","90","","120","","92.474","","773","","773","","","","","","","","","2","R-3m(00\g)00","","","","","","- Sb0.87 Te0.13 -","- Sb0.87 Te0.13 -","- Sb2.61 Te0.39 -","3","","DK5006","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kubota, Yoshiki; Kifune, Kouichi","Structural transformation of Sb-based high-speed phase-change material","Acta Crystallographica Section B","2012","68","6","559","570","10.1107/S0108768112039961","powder diffraction","","0.41853","X-ray","","0.0301","0.0293","","","0.0176","0.0178","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310058","4.29686","0.00013","4.29686","0.00013","5.6759","0.00019","90","","90","","120","","90.754","0.005","293","","293","","","","","","","","","2","R-3m(00\g)00","","","","","","- Sb0.89 Te0.11 -","- Sb0.887 Te0.113 -","- Sb2.661 Te0.339 -","3","","DK5006","Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kubota, Yoshiki; Kifune, Kouichi","Structural transformation of Sb-based high-speed phase-change material","Acta Crystallographica Section B","2012","68","6","559","570","10.1107/S0108768112039961","powder diffraction","","0.41873","","","0.0162","0.0162","","0.0159","0.0159","","","","1","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310129","12.402","0.003","6.47","0.002","6.321","0.002","90","","93.69","0.02","90","","506.2","0.3","100","","100","","","","","","","","","3","C 1 2/m 1","-C 2y","12","2-methyl-1,3-cyclopentanedione","2-methyl-1,3-cyclopentanedione","","- C6 H8 O2 -","- C6 H8 O2 -","- C24 H32 O8 -","4","0.5","PI5017","Nassour, Ayoub; Kubicki, Maciej; Wright, Jonathan; Borowiak, Teresa; Dutkiewicz, Grzegorz; Lecomte, Claude; Jelsch, Christian","Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","197","211","10.1107/S2052520613031375","","","0.21784","synchrotron","","0.0346","0.0341","","","0.0303","0.0307","","","","","","1.045","","","","has coordinates,has Fobs","201404","2020-10-21","18:00:00",""
"2310153","8.4454","0.0004","10.9223","0.0006","18.4436","0.0011","90.268","0.003","94.002","0.003","106.255","0.002","1628.78","0.15","298","","298","","","","","","","","","5","P -1","-P 1","2","Pigment Yellow 181 Dimethylsulfoxide <i>N</i>-methyl-2-Pyrrolidone Solvate","","","- C32 H36 N8 O7 S -","- C32 H36 N8 O7 S -","- C64 H72 N16 O14 S2 -","2","1","ZB5045","van de Streek, Jacco","Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","89","94","10.1107/S2052520615000724","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","0.5725","1.428","","","","","","","has coordinates,has Fobs","201405","2020-10-21","18:00:00",""
"2310154","8.5197","0.0004","42.461","0.002","16.293","0.008","83.351","0.002","90.958","0.002","84.275","0.002","5823","3","293","2","293","2","","","","","","","","5","P 1","P 1","1","","","","- As39.51 Pb6.13 S136 Sb41.51 Tl16.85 -","- As39.505 Pb6.133 S136 Sb41.512 Tl16.85 -","- As39.505 Pb6.133 S136 Sb41.512 Tl16.85 -","1","1","BP5073","Biagioni, Cristian; Moëlo, Yves; Favreau, Georges; Bourgoin, Vincent; Boulliard, Jean Claude","Structure of Pb-rich chabournéite from Jas Roux, France.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","81","88","10.1107/S2052520614028157","","","0.71073","MoKα","","0.1529","0.0742","","","0.1713","0.2031","","","","","","1.073","","","","has coordinates,has Fobs","201406","2020-10-21","18:00:00",""
"2310155","13.376","0.002","20.111","0.003","19.878","0.003","90","","90.003","0.002","90","","5347.3","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.6 O49.2 Si24 -","- C0.58 O49.16 Si24 -","- C2.32 O196.64 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1949","0.0923","","","0.1521","0.1855","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310156","13.383","0.003","20.118","0.004","19.887","0.004","90","","90.049","0.003","90","","5354.4","1.9","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.14 O48.27 Si24 -","- C0.137 O48.274 Si24 -","- C0.548 O193.096 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1521","0.0583","","","0.1278","0.159","","","","","","0.915","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310157","13.388","0.002","20.132","0.003","19.902","0.003","90","","90.04","0.002","90","","5364.1","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.6 O49.2 Si24 -","- C0.591 O49.182 Si24 -","- C2.364 O196.728 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1617","0.0534","","","0.0959","0.1219","","","","","","0.829","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310158","13.383","0.003","20.121","0.004","19.881","0.004","90","","90.057","0.003","90","","5353.5","1.9","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C1.1 O50.2 Si24 -","- C1.112 O50.224 Si24 -","- C4.448 O200.896 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1511","0.0739","","","0.1453","0.1723","","","","","","0.993","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310159","13.386","0.002","20.106","0.003","19.881","0.003","90","","90.02","0.002","90","","5350.8","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C1.1 O48.5 Si24 -","- C1.074 O48.537 Si24 -","- C4.296 O194.148 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1431","0.0554","","","0.1291","0.1478","","","","","","0.822","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310160","13.381","0.002","20.107","0.004","19.875","0.004","90","","90.023","0.003","90","","5347.4","1.7","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 O49 Si24 -","- C1.956 O48.978 Si24 -","- C7.824 O195.912 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.161","0.0588","","","0.1167","0.1391","","","","","","0.838","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310161","13.383","0.002","20.108","0.003","19.877","0.003","90","","90.003","0.002","90","","5349","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.4 O48.2 Si24 -","- C0.348 O48.174 Si24 -","- C1.392 O192.696 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.0742","0.0604","","","0.1817","0.1982","","","","","","1.11","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310162","13.385","0.002","20.11","0.003","19.881","0.003","90","","90.041","0.002","90","","5351.4","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.5 O48.2 Si24 -","- C0.48 O48.24 Si24 -","- C1.92 O192.96 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.0683","0.0591","","","0.1777","0.1915","","","","","","1.1","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310163","7.739","0.0001","12.803","0.0002","5.829","0.0001","90","","90","","90","","577.551","0.015","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- C4 H16 Ca O12 -","- C4 H16 Ca O12 -","- C8 H32 Ca2 O24 -","2","0.5","BP5075","Ventruti, Gennaro; Scordari, Fernando; Bellatreccia, Fabio; Della Ventura, Giancarlo; Sodo, Armida","Calcium tartrate esahydrate, CaC4H4O6·6H2O: a structural and spectroscopic study.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","68","73","10.1107/S2052520614027516","","","0.71073","MoKα","","0.0228","0.0214","","","0.0709","0.0748","","","","","","0.68","","","","has coordinates,has Fobs","201406","2020-10-21","18:00:00",""
"2310735","7.827","0.005","5.218","0.004","5.537","0.003","90","","90","","90.02","0.05","226.1","0.3","90","","90","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.4336 La3.3344 O11.3328 Ti1.5648 -","- Fe0.4336 La3.3344 O11.3328 Ti1.5648 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.031","0.0292","","","0.0431","0.0433","","","","2.7","2.7","2.66","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310736","7.8266","0.0015","5.2203","0.0013","5.5404","0.0011","90","","90","","89.988","0.016","226.37","0.08","150","","150","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.4432 La3.3344 O11.3328 Ti1.556 -","- Fe0.4432 La3.3344 O11.3328 Ti1.556 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0305","0.0287","","","0.0428","0.0431","","","","2.7","2.7","2.66","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310737","7.8295","0.0016","5.2213","0.0014","5.5418","0.0012","90","","90","","89.994","0.017","226.55","0.09","200","","200","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.416 La3.3344 O11.3328 Ti1.5832 -","- Fe0.416 La3.3344 O11.3328 Ti1.5832 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0307","0.0288","","","0.0417","0.042","","","","2.63","2.63","2.59","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310738","7.8339","0.0017","5.2222","0.0015","5.5444","0.0013","90","","90","","90.007","0.017","226.82","0.1","250","","250","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.4304 La3.3344 O11.3328 Ti1.5696 -","- Fe0.4304 La3.3344 O11.3328 Ti1.5696 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0357","0.0332","","","0.0479","0.0481","","","","2.79","2.79","2.72","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310739","7.837","0.0016","5.2237","0.0013","5.5459","0.0012","90","","90","","90.001","0.017","227.04","0.09","293","","293","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.44 La3.3344 O11.3328 Ti1.536 -","- Fe0.44 La3.3344 O11.3328 Ti1.536 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","","0.71069","MoKα","","0.0329","0.0299","","","0.0448","0.0452","","","","2.84","2.84","2.77","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310740","7.8394","0.0015","5.2244","0.0013","5.5468","0.00011","90","","90","","89.997","0.016","227.18","0.07","320","","320","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.464 La3.3344 O11.3328 Ti1.504 -","- Fe0.464 La3.3344 O11.3328 Ti1.504 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","","0.71069","MoKα","","0.037","0.0339","","","0.0498","0.05","","","","2.91","2.91","2.84","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310741","7.8422","0.0016","5.2254","0.0014","5.5484","0.0012","90","","90","","89.998","0.017","227.37","0.09","350","","350","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.615 La3.333 O11.333 Ti2.718 -","- Fe0.4392 La3.3344 O11.3328 Ti1.5616 -","- Fe0.4392 La3.3344 O11.3328 Ti1.5616 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","","","0.0367","0.034","","","0.05","0.0503","","","","2.9","2.9","2.83","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310742","7.821","0.002","5.2697","0.0018","5.5468","0.0018","90","","90","","90.02","0.02","228.61","0.12","90","","90","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe1.0304 La3.4288 O11.4288 Ti1.248 -","- Fe1.0304 La3.4288 O11.4288 Ti1.248 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","","","0.0734","0.0677","","","0.0892","0.09","","","","3.19","3.19","3.09","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310743","7.8248","0.0018","5.2721","0.0014","5.5483","0.0016","90","","90","","90.007","0.017","228.88","0.1","140","","140","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.908 La3.4288 O11.4288 Ti1.3792 -","- Fe0.908 La3.4288 O11.4288 Ti1.3792 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0672","0.0622","","","0.0833","0.0841","","","","3.31","3.31","3.22","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310744","7.8267","0.0019","5.2714","0.0016","5.5503","0.0017","90","","90","","90.019","0.017","228.99","0.11","200","","200","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.956 La3.4288 O11.4288 Ti1.3304 -","- Fe0.956 La3.4288 O11.4288 Ti1.3304 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0691","0.0635","","","0.0833","0.0841","","","","3.39","3.39","3.29","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310745","7.8302","0.0019","5.2737","0.0016","5.5518","0.0018","90","","90","","90.001","0.018","229.26","0.12","250","","250","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.9544 La3.4288 O11.4288 Ti1.34 -","- Fe0.9544 La3.4288 O11.4288 Ti1.34 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0677","0.0625","","","0.0821","0.0829","","","","3.32","3.32","3.22","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310746","7.8367","0.0018","5.2775","0.0014","5.5561","0.0017","90","","90","","90.044","0.017","229.79","0.11","295","","295","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.9568 La3.4288 O11.4288 Ti1.3224 -","- Fe0.9568 La3.4288 O11.4288 Ti1.3224 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0684","0.0657","","","0.0893","0.0899","","","","3.28","3.28","3.23","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310747","7.8339","0.0019","5.2752","0.0013","5.552","0.0018","90","","90","","89.99","0.016","229.44","0.11","320","","320","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.9048 La3.4288 O11.4288 Ti1.3824 -","- Fe0.9048 La3.4288 O11.4288 Ti1.3824 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0671","0.062","","","0.0829","0.0836","","","","3.35","3.35","3.25","","","","has coordinates","201407","2020-10-21","18:00:00",""
"2310748","7.8379","0.0018","5.2768","0.0013","5.5545","0.0014","90","","90","","89.996","0.017","229.73","0.1","350","","350","","","","","","","","","4","P 1 21/c 1 (2*c,2*a+c,b)","-P 2ybc (-1/4*x+1/2*z,1/2*x,y)","14","","","","- Fe0.571 La3.429 O11.429 Ti2.858 -","- Fe0.9248 La3.4288 O11.4288 Ti1.3544 -","- Fe0.9248 La3.4288 O11.4288 Ti1.3544 -","1","","BP5048","Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander","Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2013","69","2","137","144","10.1107/S2052519213003126","","x-ray","0.71069","MoKα","","0.0683","0.0619","","","0.0811","0.0819","","","","3.21","3.21","3.09","","","","has coordinates","203219","2020-10-21","18:00:00",""
"2310756","12.7628","0.0004","12.6564","0.0004","9.6348","0.0003","90","","117.6","0.001","90","","1379.22","0.08","293","","293","","","","","","","","Webing, Austria","4","P 1 21/n 1","-P 2yn","14","","","wagnerite","- F Mg2 O4 P -","- F Mg2 O4 P -","- F16 Mg32 O64 P16 -","16","4","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0256","0.0232","","","0.0384","0.0389","","","","2.85","2.85","2.71","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310757","13.0183","0.0002","6.4149","0.0001","9.8411","0.0001","90","","118.562","0.001","90","","721.823","0.019","293","","293","","","","","","","","Panasqueira mine, Portugal","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe1.078 Mg0.922 O4 P -","- F Fe1.0784 Mg0.9216 O4 P -","- F8 Fe8.6272 Mg7.3728 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0252","0.0217","","","0.0629","0.064","","","","1.9","1.9","1.75","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310758","12.884","0.0002","6.3889","0.0001","9.7384","0.0001","90","","117.799","0.001","90","","709.098","0.018","293","","293","","","","","","","","H\%alsj\""oberg, Sweden","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe0.649 Mg1.351 O4 P -","- F Fe0.6309 Mg1.3691 O4 P -","- F8 Fe5.0472 Mg10.9528 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0243","0.0228","","","0.0643","0.0647","","","","2.15","2.15","2.06","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310759","12.7978","0.0002","6.3523","0.0001","9.6642","0.0001","90","","117.567","0.001","90","","696.46","0.018","293","","293","","","","","","","","Khyakhta, Russia","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe0.185 Mg1.815 O4 P -","- F Fe0.1855 Mg1.8145 O4 P -","- F8 Fe1.484 Mg14.516 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0611","0.0306","","","0.0788","0.0909","","","","2.05","2.05","1.63","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310760","12.7707","0.0002","6.3394","0.0001","9.6462","0.0001","90","","117.524","0.0005","90","","692.553","0.017","293","","293","","","","","","","","Reynolds Range, Australia","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe0.029 Mg1.971 O4 P -","- F Fe0.0292 Mg1.9707 O4 P -","- F8 Fe0.2336 Mg15.7656 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0479","0.0328","","","0.0993","0.1036","","","","2.87","2.87","2.38","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310761","12.7633","0.0004","6.3282","0.0002","9.635","0.0003","90","","117.599","0.0011","90","","689.66","0.04","293","","293","","","","","","","","Webing, Austria","5","C 1 2/c 1","-C 2yc","15","","","wagnerite","- F Fe0 Mg2 O4 P -","- F Mg2 O4 P -","- F8 Mg16 O32 P8 -","8","1","","Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas","Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","2","243","258","10.1107/S2052520613031247","","","0.71073","MoKα","","0.0167","0.0158","","","0.0544","0.0549","","","","2.04","2.04","2.01","","","","has coordinates","201408","2020-10-21","18:00:00",""
"2310762","7.9429","0.0003","17.624","0.0005","17.6229","0.0006","90","","90","","90","","2466.95","0.14","293","","295","","","","","","","","","4","C m m 2 (2*c,a,b)","C 2 -2 (1/2*z,x,y)","35","","","","- Ba0.761 Ca0.239 Nb2 O6 -","- Ba0.76656 Ca0.23584 Nb2 O6 -","- Ba15.3312 Ca4.7168 Nb40 O120 -","20","","DK5023","Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred","Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","4","743","749","10.1107/S2052520614011676","","","0.71069","MoKα","","0.033","0.0271","","","0.0345","0.0361","","","","1.56","1.56","1.42","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310763","12.4476","0.0004","12.4476","0.0004","7.9291","0.0004","90","","90","","90","","1228.56","0.08","293","","293","","","","","","","","","4","P 4 b m (a,b,2*c)","P 4 -2ab (x,y,1/2*z)","100","","","","- Ba0.761 Ca0.239 Nb2 O6 -","- Ba0.761 Ca0.23536 Nb2 O6 -","- Ba7.61 Ca2.3536 Nb20 O60 -","10","","DK5023","Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred","Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","4","743","749","10.1107/S2052520614011676","","","0.7107","MoKα","","0.032","0.0266","","","0.0373","0.039","","","","1.6","1.6","1.48","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310764","12.4608","0.0005","12.4608","0.0005","7.9185","0.0007","90","","90","","90","","1229.52","0.13","293","","293","","","","","","","","","4","P 4 b m (a,b,2*c)","P 4 -2ab (x,y,1/2*z)","100","","","","- Ba0.693 Ca0.307 Nb2 O6 -","- Ba0.69456 Ca0.30672 Nb2 O6 -","- Ba6.9456 Ca3.0672 Nb20 O60 -","10","","DK5023","Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred","Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","4","743","749","10.1107/S2052520614011676","","","0.7107","MoKα","","0.0317","0.0296","","","0.0459","0.0467","","","","2.11","2.11","2.02","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310765","10.8498","0.0001","6.5247","0.0001","21.3826","0.0003","90","","98.246","0.001","90","","1498.06","0.03","97","0.1","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C17 H22 F N O2 -","- C17 H22 F N O2 -","- C68 H88 F4 N4 O8 -","4","1","DK5025","Schönleber, Andreas; van Smaalen, Sander; Weiss, Hans Christoph; Kesel, Andreas J.","N-H...O and C-H...F hydrogen bonds in the incommensurately modulated crystal structure of adamantan-1-ammonium 4-fluorobenzoate.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","4","652","659","10.1107/S2052520614007707","","x-ray","1.5418","CuKα","","0.0953","0.0511","","","0.0618","0.0713","","","","2.17","2.17","1.76","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310766","12.372","0.0002","3.7649","0.0005","16.831","0.002","90","","107.789","0.007","90","","746.49","0.14","139","","139","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H10 Cl2 N2 O4 -","- C18 H10 Cl2 N2 O4 -","- C36 H20 Cl4 N4 O8 -","2","1","DK5030","Noohinejad, Leila; Mondal, Swastik; Ali, Sk Imran; Dey, Somnath; van Smaalen, Sander; Schönleber, Andreas","Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine-chloranilic acid","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","228","234","10.1107/S2052520615004084","","x-ray","0.56","synchrotron","","0.072","0.0449","","","0.0677","0.0713","","","","2.78","2.78","2.08","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310767","12.2774","","3.9006","","5.4091","","90","","90","","90","","259.038","","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- B3.041 O10.479 Si0.959 Sr4 -","- B3.0416 O10.4776 Si0.958 Sr4 -","- B3.0416 O10.4776 Si0.958 Sr4 -","1","0.125","DK5034","Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav","Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","5","489","497","10.1107/S2052520615011713","","","0.71073","MoKα","","0.2015","0.0765","","","0.0772","0.0907","","","","","","2.34","","","","has coordinates","201365","2020-10-21","18:00:00",""
"2310768","12.178","0.002","3.8801","0.0008","5.387","0.0011","90","","90","","90","","254.55","0.08","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- B3.376 O10.312 Si0.624 Sr4 -","- B3.376 O10.312 Si0.624 Sr4 -","- B3.376 O10.312 Si0.624 Sr4 -","1","0.125","DK5034","Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav","Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","5","489","497","10.1107/S2052520615011713","","","0.71069","MoKα","","0.1756","0.0605","","","0.0607","0.0677","","","","","","2.35","","","","has coordinates","201365","2020-10-21","18:00:00",""
"2310769","12.089","","3.8635","","5.378","","90","","90","","90","","251.184","","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- B3.704 O10.148 Si0.296 Sr4 -","- B3.704 O10.148 Si0.296 Sr4 -","- B3.704 O10.148 Si0.296 Sr4 -","1","0.125","DK5034","Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav","Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","5","489","497","10.1107/S2052520615011713","","","0.71069","MoKα","","0.2089","0.0806","","","0.0758","0.083","","","","","","2.64","","","","has coordinates","201365","2020-10-21","18:00:00",""
"2310770","5.521","0.0002","47.781","0.003","4.334","0.0002","90","","90","","90","","1143.3","0.1","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","Cu3 Sn1","","","- Cu3 Sn -","- Cu3 Sn -","- Cu60 Sn20 -","20","1.25","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0966","0.0382","","","0.13","0.1719","","","","1.52","1.52","1.17","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310771","5.5185","0.0003","47.768","0.002","4.332","0.0002","90","","90","","90","","1141.95","0.09","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3 Sn -","- Cu3 Sn -","- Cu60 Sn20 -","20","1.25","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0652","0.0287","","","0.0921","0.1068","","","","2.2","2.2","1.62","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310772","5.5196","0.0001","38.2386","0.0012","4.3321","0.0001","90","","90","","90","","914.34","0.04","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3 Sn -","- Cu3 Sn -","- Cu48 Sn16 -","16","1","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0419","0.0256","","","0.0904","0.0965","","","","2.54","2.54","1.96","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310773","5.5184","0.0002","38.2337","0.0015","4.3326","0.0002","90","","90","","90","","914.13","0.06","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3 Sn -","- Cu3 Sn -","- Cu48 Sn16 -","16","1","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0394","0.0224","","","0.0538","0.0632","","","","1.48","1.48","1.26","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310774","5.5199","0.0001","47.7904","0.0009","4.3326","0.0001","90","","90","","90","","1142.93","0.04","293","","293","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3 Sn -","- Cu3 Sn -","- Cu60 Sn20 -","20","1.25","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0467","0.0228","","","0.0797","0.0884","","","","2.23","2.23","1.71","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310775","5.528","0.002","4.783","0.004","4.3391","0.0018","90","0.06","90","0.03","90","0.06","114.73","0.11","293","","293","","","","","","","","","2","P m m a (2*b+1/4,c,a-1/3)","-P 2a 2a (1/2*y,z+1/3,x-1/4)","51","","","","- Cu3.048 Sn0.952 -","- Cu3.048 Sn0.952 -","- Cu6.096 Sn1.904 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.71073","MoKα","","0.078","0.035","","","0.0834","0.1027","","","","1.63","1.63","1.34","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310776","5.525","0.002","4.781","0.003","4.3385","0.0017","90","","90","","90","","114.6","0.09","293","","293","","","","","","","","","2","P m m a (2*b+1/4,c,a-1/3)","-P 2a 2a (1/2*y,z+1/3,x-1/4)","51","","","","- Cu3.027 Sn0.973 -","- Cu3.0266 Sn0.9734 -","- Cu6.0532 Sn1.9468 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.71073","MoKα","","0.0799","0.0383","","","0.0954","0.1118","","","","1.99","1.99","1.52","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310777","5.529","0.002","4.787","0.003","4.3381","0.0017","90","","90","","90","","114.82","0.09","293","","293","","","","","","","","","2","P m m a (2*b+1/4,c,a-1/3)","-P 2a 2a (1/2*y,z+1/3,x-1/4)","51","","","","- Cu3.031 Sn0.969 -","- Cu3.0314 Sn0.9686 -","- Cu6.0628 Sn1.9372 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.7107","MoKα","","0.0558","0.0403","","","0.1193","0.1354","","","","3.23","3.23","2.9","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310778","5.523","0.003","4.783","0.003","4.336","0.002","90","","90","","90","","114.54","0.11","293","","293","","","","","","","","","2","P m m a (2*b+1/4,c,a-1/3)","-P 2a 2a (1/2*y,z+1/3,x-1/4)","51","","","","- Cu3.022 Sn0.978 -","- Cu3.022 Sn0.978 -","- Cu6.044 Sn1.956 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.71073","MoKα","","0.0742","0.0561","","","0.1232","0.129","","","","2.9","2.9","2.34","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310779","5.529","0.002","4.788","0.002","4.3411","0.0019","90","","90","","90","","114.92","0.08","293","","293","","","","","","","","","2","P m m a (2*b,c,a)","-P 2a 2a (1/2*y,z,x)","51","","","","- Cu3.013 Sn0.987 -","- Cu3.013 Sn0.987 -","- Cu6.026 Sn1.974 -","2","","DQ5008","Müller, Carola J; Lidin, Sven","Cu~3~Sn - understanding the systematic absences.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","5","879","887","10.1107/S205252061401806X","","x-ray","0.71073","MoKα","","0.0778","0.0475","","","0.1237","0.1327","","","","2.8","2.8","2.08","","","","has coordinates","201366","2020-10-21","18:00:00",""
"2310780","3.93492","0.00013","3.93193","0.0001","4.00171","0.00014","90","","92.603","0.003","90","","61.85","0.003","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.097 Fe1.049 O2.585 Pb0.856 -","- Bi0.0974 Fe1.0493 O2.5854 Pb0.85564 -","- Bi0.0974 Fe1.0493 O2.5854 Pb0.85564 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0396","0.0386","","0.05","0.0499","","","","2.51","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310781","3.92822","0.00013","3.92661","0.0001","4.05202","0.00014","90","","92.209","0.003","90","","62.454","0.003","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.195 Fe1.046 O2.633 Pb0.763 -","- Bi0.1948 Fe1.04646 O2.63256 Pb0.76282 -","- Bi0.1948 Fe1.04646 O2.63256 Pb0.76282 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0406","0.04","","0.0555","0.0554","","","","2.38","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310782","3.92131","0.00011","3.91951","0.00009","4.09255","0.00013","90","","91.913","0.002","90","","62.866","0.003","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.292 Fe1.042 O2.675 Pb0.671 -","- Bi0.292 Fe1.0416 O2.6753 Pb0.67088 -","- Bi0.292 Fe1.0416 O2.6753 Pb0.67088 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0498","0.0492","","0.0636","0.0636","","","","2.41","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310783","3.9146","0.00013","3.91271","0.0001","4.13775","0.00016","90","","91.554","0.003","90","","63.353","0.004","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.428 Fe1.034 O2.736 Pb0.541 -","- Bi0.4284 Fe1.03352 O2.73568 Pb0.54124 -","- Bi0.4284 Fe1.03352 O2.73568 Pb0.54124 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0528","0.0521","","0.0582","0.0581","","","","2.06","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310784","3.90908","0.00015","3.90585","0.00012","4.16564","0.00017","90","","91.318","0.003","90","","63.585","0.004","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.545 Fe1.027 O2.783 Pb0.428 -","- Bi0.5452 Fe1.02668 O2.7832 Pb0.42826 -","- Bi0.5452 Fe1.02668 O2.7832 Pb0.42826 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0578","0.0555","","0.0713","0.0712","","","","2.44","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310785","7.5911","","7.6924","","2.8899","","90","","90","","90","","168.752","","293","","293","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Al4.8 O9.6 Si1.2 -","- Al4.8148 O9.5926 Si1.1852 -","- Al4.8148 O9.5926 Si1.1852 -","1","0.125","WF5116","Birkenstock, Johannes; Petříček, Václav; Pedersen, Bjoern; Schneider, Hartmut; Fischer, Reinhard X.","The modulated average structure of mullite.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","3","358","368","10.1107/S205252061500757X","","x-ray","0.71073","MoKα","","0.0461","0.0277","","","0.0558","0.0572","","","","3.82","3.82","3.01","","","","has coordinates","201373","2020-10-21","18:00:00",""
"2310786","7.5757","","7.6651","","2.885","","90","","90","","90","","167.528","","293","","293","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Al4.78 O9.61 Si1.22 -","- Al4.76 O9.62 Si1.2 -","- Al4.76 O9.62 Si1.2 -","1","0.125","WF5116","Birkenstock, Johannes; Petříček, Václav; Pedersen, Bjoern; Schneider, Hartmut; Fischer, Reinhard X.","The modulated average structure of mullite.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","3","358","368","10.1107/S205252061500757X","","neutron","1.0408","X-ray","","0.0504","0.0497","","","0.0668","0.0671","","","","2.68","2.68","2.68","","","","has coordinates","201373","2020-10-21","18:00:00",""
"2310787","20.1131","0.0013","8.2769","0.0006","9.109","0.003","90","","106.338","0.016","90","","1455.2","0.5","350","","350","","","","","","","","","3","I 1 2/c 1","-I 2yc","15","","","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O84 P24 Zn24 -","12","1.5","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0198","0.0159","","","0.0222","0.0229","","","","1.53","1.53","1.47","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310788","6.6082","0.0002","8.2821","0.0003","4.5238","0.0002","90","","105.439","0.0017","90","","238.652","0.016","400","","400","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0609","0.0255","","","0.0356","0.0397","","","","1.68","1.68","1.24","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310789","6.6053","0.0002","8.2821","0.0002","4.5243","0.0001","90","","105.416","0.0014","90","","238.6","0.011","405","","405","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0633","0.0242","","","0.0327","0.038","","","","1.55","1.55","1.18","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310790","6.6041","0.0002","8.2827","0.0002","4.5249","0.0001","90","","105.406","0.0013","90","","238.617","0.011","410","","410","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.062","0.0242","","","0.0329","0.0382","","","","1.54","1.54","1.16","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310791","6.6036","0.0002","8.283","0.0002","4.525","0.0001","90","","105.403","0.0013","90","","238.617","0.011","415","","415","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0639","0.0243","","","0.0342","0.0391","","","","1.59","1.59","1.16","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310792","6.6025","0.0002","8.2826","0.0002","4.5251","0.0001","90","","105.4","0.0014","90","","238.575","0.011","420","","420","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0694","0.0246","","","0.036","0.0414","","","","1.64","1.64","1.19","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310793","6.6018","0.0002","8.2835","0.0002","4.526","0.0001","90","","105.391","0.0015","90","","238.633","0.011","430","","430","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0803","0.0266","","","0.0393","0.0439","","","","1.8","1.8","1.22","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310794","6.6011","0.0002","8.2839","0.0003","4.5266","0.0002","90","","105.387","0.0017","90","","238.655","0.016","450","","450","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.1015","0.0287","","","0.0424","0.0475","","","","1.97","1.97","1.22","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2310795","6.5998","0.0004","8.2845","0.0005","4.53","0.0003","90","","105.335","0.003","90","","238.86","0.03","500","","500","","","","","","","","","3","C 1 2/m 1","-C 2y","12","zinc pyrophosphate","zinc(II) diphosphate(V)","","- O7 P2 Zn2 -","- O7 P2 Zn2 -","- O14 P4 Zn4 -","2","0.25","","Stöger, Berthold; Weil, Matthias; Dušek, Michal","The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2014","70","3","539","554","10.1107/S205252061401049X","","x-ray","0.71073","MoKα","","0.0653","0.0295","","","0.0445","0.0467","","","","2.18","2.18","1.5","","","","has coordinates","201400","2020-10-21","18:00:00",""
"2311256","7.633","0.002","14.455","0.004","16.504","0.004","90","","90","","90","","1821","0.8","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H26 N2 O3 -","- C21 H26 N2 O3 -","- C84 H104 N8 O12 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0273","0.026","","","0.0664","0.0676","","","","","","1.057","","","","has coordinates","245732","2020-10-21","18:00:00",""
"2311257","12.056","0.004","19.225","0.007","6.519","0.002","90","","90","","90","","1511","0.9","100","2","100","2","","","","","","","","3","P 21 21 2","P 2 2ab","18","","","","- C18 H25 O2.5 -","- C18 H25 O2.5 -","- C72 H100 O10 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0267","0.0267","","","0.068","0.068","","","","","","1.104","","","","has coordinates","245733","2020-10-21","18:00:00",""
"2311258","5.094","0.002","7.745","0.002","15.941","0.002","90","","90","","90","","628.9","0.3","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54184","CuKα","","0.0244","0.0243","","","0.0636","0.0636","","","","","","1.143","","","","has coordinates","245734","2020-10-21","18:00:00",""
"2311259","8.54","0.002","11.086","0.002","17.344","0.003","90","","90","","90","","1642","0.6","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H22 N2 -","- C21 H22 N2 -","- C84 H88 N8 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0258","0.0251","","","0.0659","0.0667","","","","","","1.064","","","","has coordinates","245735","2020-10-21","18:00:00",""
"2311260","8.513","0.002","11.527","0.002","17.855","0.004","90","","90","","90","","1752.1","0.6","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H29 N3 -","- C21 H29 N3 -","- C84 H116 N12 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0247","0.0247","","","0.0647","0.0647","","","","","","1.105","","","","has coordinates","245736","2020-10-21","18:00:00",""
"2311261","5.791","0.002","5.944","0.002","12.269","0.002","90","","90","","90","","422.3","0.2","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0217","0.0215","","","0.0594","0.0598","","","","","","1.145","","","","has coordinates","245737","2020-10-21","18:00:00",""
"2311262","11.25751","0.00006","15.43442","0.00009","22.52516","0.00013","90","","90","","90","","3913.82","0.04","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H26 N6 O -","- C19 H26 N6 O -","- C152 H208 N48 O8 -","8","2","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54184","CuKα","","0.041","0.0406","","","0.1107","0.1112","","","","","","1.032","","","","has coordinates,has disorder","245738","2020-10-21","18:00:00",""
"2311263","6.816","0.002","8.446","0.003","21.186","0.007","90","","90","","90","","1219.6","0.7","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H19 N O -","- C14 H19 N O -","- C56 H76 N4 O4 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0277","0.0275","","","0.0684","0.0686","","","","","","1.094","","","","has coordinates","245739","2020-10-21","18:00:00",""
"2311264","8.529","0.002","12.793","0.003","12.018","0.003","90","","94.386","0.011","90","","1307.5","0.5","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C16 H18 N2 -","- C16 H18 N2 -","- C64 H72 N8 -","4","2","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0288","0.0285","","","0.0712","0.0716","","","","","","1.056","","","","has coordinates","245740","2020-10-21","18:00:00",""
"2311265","11.7721","0.0004","11.7721","0.0004","8.0824","0.0003","90","","90","","120","","970.02","0.06","100","2","100","2","","","","","","","","3","P 32","P 32","145","","","","- C16 H18 N2 -","- C16 H18 N2 -","- C48 H54 N6 -","3","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0283","0.0283","","","0.0748","0.0748","","","","","","1.145","","","","has coordinates","245741","2020-10-21","18:00:00",""
"2311266","12.094","0.004","12.094","0.004","8.551","0.003","90","","90","","120","","1083.1","0.6","100","2","100","2","","","","","","","","3","P 31","P 31","144","","","","- C19 H18 N2 -","- C19 H18 N2 -","- C57 H54 N6 -","3","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0319","0.0319","","","0.083","0.083","","","","","","1.1","","","","has coordinates","245742","2020-10-21","18:00:00",""
"2311267","6.0196","0.0002","12.7041","0.0004","21.6151","0.0004","90","","90","","90","","1652.98","0.08","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H22 N2 -","- C21 H22 N2 -","- C84 H88 N8 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0264","0.0262","","","0.0663","0.0665","","","","","","1.082","","","","has coordinates","245743","2020-10-21","18:00:00",""
"2311268","8.695","0.003","10.114","0.003","15.544","0.005","90","","90","","90","","1367","0.8","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H20 N2 O -","- C16 H20 N2 O -","- C64 H80 N8 O4 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0251","0.0251","","","0.0655","0.0656","","","","","","1.106","","","","has coordinates","245744","2020-10-21","18:00:00",""
"2311269","8.414","0.001","13.76","0.002","19.299","0.002","90","","90","","90","","2234.4","0.5","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C25 H31 N O5 -","- C25 H31 N O5 -","- C100 H124 N4 O20 -","4","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0251","0.0245","","","0.0606","0.0612","","","","","","1.05","","","","has coordinates","245745","2020-10-21","18:00:00",""
"2311270","11.375","0.003","10.878","0.003","19.501","0.003","90","","104.237","0.011","90","","2338.9","1","100","2","100","2","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- C27 H48 -","- C27 H48 -","- C108 H192 -","4","2","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0286","0.0285","","","0.0743","0.0744","","","","","","1.068","","","","has coordinates","245746","2020-10-21","18:00:00",""
"2311271","11.25467","0.00007","15.43831","0.00008","22.51824","0.00011","90","","90","","90","","3912.61","0.04","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H26 N6 O -","- C19 H26 N6 O -","- C152 H208 N48 O8 -","8","2","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54184","CuKα","","0.0421","0.0411","","","0.1102","0.1113","","","","","","1.031","","","","has coordinates,has disorder","245747","2020-10-21","18:00:00",""
"2311272","7.2223","0.0019","10.483","0.003","17.327","0.004","90","","109.573","0.017","90","","1236","0.6","5","2","5","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","magnesium selenate enneahydrate","hexaaquamagnesium(II) selenate trihydrate","","- H18 Mg O13 Se -","- H18 Mg O13 Se -","- H72 Mg4 O52 Se4 -","4","1","EB5038","Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.","Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 3","313","327","10.1107/S2052520615006824","","","","neutron","","0.0889","0.0889","","","0.2375","0.2375","","","","","","1.103","","","","has coordinates","245748","2020-10-21","18:00:00",""
"2311273","7.2264","0.0019","10.487","0.003","17.33","0.004","90","","109.579","0.017","90","","1237.4","0.6","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","magnesium selenate enneahydrate","hexaaquamagnesium(II) selenate trihydrate","","- H18 Mg O13 Se -","- H18 Mg O13 Se -","- H72 Mg4 O52 Se4 -","4","1","EB5038","Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.","Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 3","313","327","10.1107/S2052520615006824","","","","neutron","","0.0885","0.0885","","","0.2407","0.2407","","","","","","1.111","","","","has coordinates","245748","2020-10-21","18:00:00",""
"2311274","7.2389","0.0019","10.497","0.003","17.349","0.004","90","","109.522","0.018","90","","1242.5","0.6","175","2","175","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","magnesium selenate enneahydrate","hexaaquamagnesium(II) selenate trihydrate","","- H18 Mg O13 Se -","- H18 Mg O13 Se -","- H72 Mg4 O52 Se4 -","4","1","EB5038","Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.","Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 3","313","327","10.1107/S2052520615006824","","","","neutron","","0.0882","0.0882","","","0.2421","0.2421","","","","","","1.129","","","","has coordinates","245748","2020-10-21","18:00:00",""
"2311275","7.2604","0.0018","10.502","0.003","17.388","0.004","90","","109.423","0.017","90","","1250.4","0.6","250","2","250","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","magnesium selenate enneahydrate","hexaaquamagnesium(II) selenate trihydrate","","- H18 Mg O13 Se -","- H18 Mg O13 Se -","- H72 Mg4 O52 Se4 -","4","1","EB5038","Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.","Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 3","313","327","10.1107/S2052520615006824","","","","neutron","","0.0886","0.0886","","","0.2408","0.2408","","","","","","1.102","","","","has coordinates","245748","2020-10-21","18:00:00",""
"2311276","9.6475","0.0007","10.7392","0.0008","25.629","0.002","90","","68.684","0.003","90","","2473.7","0.3","200","","200","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C21 H35 Cl N O2 P2 Re -","- C21 H35 Cl N O2 P2 Re -","- C84 H140 Cl4 N4 O8 P8 Re4 -","4","1","","Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP<sup>CH<sub>2</sub></sup>-iPr)(CO)<sub>2</sub>Cl].","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","941","949","10.1107/S205252061701006X","","x-ray","0.71075","MoKα","","0.105","0.0476","","","0.0477","0.0526","","","","2.03","2.03","1.71","","","","has coordinates","245749","2020-10-21","18:00:00",""
"2311277","18.6854","0.0013","10.7708","0.0008","25.599","0.003","90","","107.48","0.004","90","","4914.1","0.8","200","","200","","","","","","","","","7","I 1 2/a 1","-I 2ya","15","","","","- C21 H35 Cl N O2 P2 Re -","- C21 H35 Cl N O2 P2 Re -","- C168 H280 Cl8 N8 O16 P16 Re8 -","8","1","","Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP<sup>CH<sub>2</sub></sup>-iPr)(CO)<sub>2</sub>Cl].","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","941","949","10.1107/S205252061701006X","","x-ray","0.71075","MoKα","","0.105","0.0476","","","0.0477","0.0526","","","","2.03","2.03","1.71","","","","has coordinates","245749","2020-10-21","18:00:00",""
"2311629","11.783","0.002","8.5387","0.0017","19.297","0.004","90","","96.03","0.03","90","","1930.8","0.7","110","2","110","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H20 Cl N O6 -","- C19 H20 Cl N O6 -","- C76 H80 Cl4 N4 O24 -","4","2","","Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.","Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 1","54","62","10.1107/S2052520613026711","","","0.71073","MoKα","","0.0596","0.0556","","","0.145","0.152","","","","","","1.121","","","","has coordinates","246065","2020-10-21","18:00:00",""
"2311630","8.5456","0.0017","11.74","0.002","19.269","0.004","90","","90","","90","","1933.2","0.6","110","2","110","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H20 Cl N O8 -","- C18 H20 Cl N O8 -","- C72 H80 Cl4 N4 O32 -","4","1","","Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.","Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 1","54","62","10.1107/S2052520613026711","","","0.71073","MoKα","","0.041","0.0401","","","0.109","0.1099","","","","","","1.142","","","","has coordinates","246065","2020-10-21","18:00:00",""
"2311631","8.6852","0.0017","15.047","0.003","27.605","0.006","90","","90","","90","","3607.6","1.3","163","2","163","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H19.5 Cl N0.5 O7 -","- C18 H19.5 Cl N0.5 O7 -","- C144 H156 Cl8 N4 O56 -","8","2","","Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.","Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 1","54","62","10.1107/S2052520613026711","","","0.71073","MoKα","","0.0581","0.051","","","0.1078","0.1167","","","","","","1.089","","","","has coordinates","279947","2022-12-20","10:58:45",""
"2311632","21.931","0.004","8.6541","0.0017","11.797","0.002","90","","117.57","0.03","90","","1984.7","0.8","110","2","110","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C19 H22 Cl N O8 -","- C17 H17 Cl O6 -","- C68 H68 Cl4 O24 -","4","1","","Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.","Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 1","54","62","10.1107/S2052520613026711","","","0.71073","MoKα","","0.0439","0.0428","","","0.1182","0.1191","","","","","","1.087","","","","has coordinates","246065","2020-10-21","18:00:00",""
"2311633","11.9302","0.0018","7.2371","0.0011","9.6574","0.0014","90","","113.408","0.003","90","","765.2","0.2","4.2","","4.2","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C6 F10 -","- C6 F10 -","- C24 F40 -","4","1","KD5073","Solovyov, Leonid A.; Fedorov, Alexandr S.; Kuzubov, Aleksandr A.","Complete crystal structure of decafluorocyclohex-1-ene at 4.2 K from original neutron diffraction data.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","395","397","10.1107/S2052520613031028","powder diffraction","neutron","1.909","neutron","","0.01249","","","","","","","0.01577","1.09056","","","","","","","has coordinates,has disorder","246066","2020-10-21","18:00:00",""
"2311634","22.6348","0.0005","5.825","0.0001","17.8421","0.0004","90","","113.007","0.001","90","","2165.32","0.08","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","'2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine'","","","- C13 H10 N4 -","- C13 H10 N4 -","- C104 H80 N32 -","8","2","EB5029","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0545","0.0456","","","0.1021","0.1077","","","","","","1.059","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311635","12.2031","0.0003","7.9798","0.0002","11.6329","0.0003","90","","104.043","0.002","90","","1098.94","0.05","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","'2-(1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl)-pyridine'","","","- C13 H9 F N4 -","- C13 H9 F N4 -","- C52 H36 F4 N16 -","4","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0441","0.0382","","","0.089","0.0921","","","","","","1.052","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311636","16","0.0011","5.9258","0.0002","24.3829","0.0017","90","","93.109","0.008","90","","2308.4","0.2","120","","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","'2-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)pyridine'","","","- C13 H9 Cl N4 -","- C13 H9 Cl N4 -","- C104 H72 Cl8 N32 -","8","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0765","0.045","","","0.1125","0.1371","","","","","","1.045","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311637","5.7797","0.0005","6.7414","0.0004","15.0259","0.0012","90","","92.359","0.004","90","","584.96","0.08","120","2","120","2","","","","","","","","3","P 1 21 1","P 2yb","4","'2-(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)pyridine'","","","- C14 H12 N4 -","- C14 H12 N4 -","- C28 H24 N8 -","2","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0716","0.0482","","","0.113","0.1244","","","","","","1.038","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311638","5.746","0.0001","7.2076","0.0002","15.2997","0.0004","103.045","0.002","98.768","0.002","92.29","0.002","608.25","0.03","120","2","120","2","","","","","","","","4","P -1","-P 1","2","'2-(1-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)pyridine'","","","- C14 H9 F3 N4 -","- C14 H9 F3 N4 -","- C28 H18 F6 N8 -","2","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71073","MoKα","","0.0459","0.0398","","","0.1046","0.1092","","","","","","1.028","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311639","16.0427","0.0019","5.8677","0.0006","24.487","0.003","90","","92.354","0.008","90","","2303.1","0.5","100","","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","'4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl)benzonitrile'","","","- C14 H9 N5 -","- C14 H9 N5 -","- C112 H72 N40 -","8","1","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71075","MoKα","","0.0562","0.0459","","","0.1147","0.1206","","","","","","1.058","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311640","3.7837","0.0004","10.8502","0.0016","15.22","0.0017","109.226","0.011","97.056","0.006","91.514","0.009","584.03","0.13","100","","100","2","","","","","","","","4","P 1","P 1","1","'2-(1-(4-Methoxy-phenyl)-1H-1,2,3-triazol-4-yl)pyridine'","","","- C14 H12 N4 O -","- C14 H12 N4 O -","- C28 H24 N8 O2 -","2","2","","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71075","MoKα","","0.0734","0.0534","","","0.1074","0.1161","","","","","","1.079","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311641","10.597","0.0017","14.471","0.002","7.7343","0.0012","90","","90.121","0.006","90","","1186","0.3","100","","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","'4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl) benzoic acid'","","","- C14 H10 N4 O2 -","- C14 H10 N4 O2 -","- C56 H40 N16 O8 -","4","1","EB5029","Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman","Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 2","379","389","10.1107/S2052520614001152","","","0.71075","MoKα","","0.0966","0.0624","","","0.1419","0.1606","","","","","","1.046","","","","has coordinates","246067","2020-10-21","18:00:00",""
"2311642","7.7005","0.0006","11.2405","0.001","13.7322","0.0012","111.249","0.002","90.907","0.002","99.769","0.002","1087.88","0.16","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H18 Cl2 F3 N3 O2 S -","- C20 H18 Cl2 F3 N3 O2 S -","- C40 H36 Cl4 F6 N6 O4 S2 -","2","1","GW5030","Panini, Piyush; Venugopala, K. N.; Odhav, Bharti; Chopra, Deepak","Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","681","696","10.1107/S2052520614006209","","","0.71073","MoKα","","0.0833","0.0454","","","0.094","0.1071","","","","","","1.007","","","","has coordinates","246068","2020-10-21","18:00:00",""
"2311643","14.8702","0.0011","8.091","0.0005","17.7304","0.0013","90","","92.203","0.002","90","","2131.7","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C19 H20 Br Cl2 N3 O3 -","- C19 H20 Br Cl2 N3 O3 -","- C76 H80 Br4 Cl8 N12 O12 -","4","1","","Panini, Piyush; Venugopala, K. N.; Odhav, Bharti; Chopra, Deepak","Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","681","696","10.1107/S2052520614006209","","","0.71073","MoKα","","0.0642","0.0362","","","0.0744","0.083","","","","","","1.015","","","","has coordinates","246068","2020-10-21","18:00:00",""
"2311644","9.4994","0.0003","14.3694","0.0004","18.1458","0.0005","103.853","0.001","96.528","0.001","106.946","0.002","2255.11","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","NF adipate","","","- C44 H56 F2 N6 O14 -","- C44 H56 F2 N6 O14 -","- C88 H112 F4 N12 O28 -","2","1","OG5069","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.0715","0.045","","","0.1127","0.1317","","","","","","0.986","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311645","7.4031","0.0003","9.7515","0.0003","30.9801","0.001","88.088","0.002","85.673","0.002","81.38","0.002","2204.38","0.13","100","2","100","2","","","","","","","","5","P -1","-P 1","2","NF mucate","","","- C41 H57 F2 N6 O21 -","- C41 H57 F2 N6 O21 -","- C82 H114 F4 N12 O42 -","2","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.1207","0.0519","","","0.1082","0.1313","","","","","","0.997","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311646","8.0761","0.0002","14.7184","0.0003","18.777","0.0004","90","","99.269","0.001","90","","2202.83","0.09","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","NF m-OH-benzoate","","","- C23 H26 F N3 O7 -","- C23 H26 F N3 O7 -","- C92 H104 F4 N12 O28 -","4","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.0421","0.0329","","","0.0805","0.0863","","","","","","1.045","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311647","9.041","0.003","10.767","0.003","12.438","0.003","89.118","0.019","81.88","0.017","74.64","0.02","1155.5","0.6","100","2","100","2","","","","","","","","6","P -1","-P 1","2","NF naphthalene-1, 5-disulfonicate","","","- C21 H30 F N3 O10 S -","- C21 H30 F N3 O10 S -","- C42 H60 F2 N6 O20 S2 -","2","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.1043","0.047","","","0.0657","0.0752","","","","","","1.077","","","","has coordinates,has disorder","246069","2020-10-21","18:00:00",""
"2311648","11.6515","0.0003","7.4209","0.0002","61.8325","0.0018","90","","90","","90","","5346.3","0.3","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","NF naphthalene-2-sulfonicate","","","- C26 H23 F N3 O10 S -","- C26 H23 F N3 O10 S -","- C208 H184 F8 N24 O80 S8 -","8","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.1241","0.0679","","","0.1431","0.1643","","","","","","1.115","","","","has coordinates,has disorder","246069","2020-10-21","18:00:00",""
"2311649","7.0237","0.0004","9.9645","0.0005","17.4655","0.0009","91.1","0.003","97.543","0.003","109.906","0.003","1136.71","0.11","296","2","296","2","","","","","","","","5","P -1","-P 1","2","NF o-OH-benzoate","","","- C23 H26 F N3 O7 -","- C23 H26 F N3 O7 -","- C46 H52 F2 N6 O14 -","2","1","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.0909","0.0437","","","0.093","0.1117","","","","","","1.004","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311650","7.3258","0.0002","19.8297","0.0004","23.9108","0.0005","96.924","0.001","97.21","0.001","96.143","0.001","3394.48","0.14","296","2","296","2","","","","","","","","5","P -1","-P 1","2","NF p-OH-benzoate","","","- C23 H26 F N3 O7 -","- C23 H26 F N3 O7 -","- C138 H156 F6 N18 O42 -","6","3","","Xu, Yun; Jiang, Linglei; Mei, Xuefeng","Supramolecular structures and physicochemical properties of norfloxacin salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","750","760","10.1107/S2052520614011718","","","0.71073","MoKα","","0.1322","0.0493","","","0.0958","0.122","","","","","","0.953","","","","has coordinates","246069","2020-10-21","18:00:00",""
"2311651","12.555","0.007","6.16","0.003","14.163","0.006","90","","139.71","0.03","90","","708.3","0.7","90","","90","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","Dimethyl succinate","","","- C6 H10 O4 -","- C6 H10 O4 -","- C24 H40 O16 -","4","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0373","0.0356","","","0.0949","0.0966","","","","","","1.109","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311652","11.953","0.003","8.714","0.003","9.039","0.002","90","","98.367","0.005","90","","931.5","0.4","90","","90","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","Diethyl succinate","","","- C8 H14 O4 -","- C8 H14 O4 -","- C32 H56 O16 -","4","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0346","0.0332","","","0.0913","0.0929","","","","","","1.13","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311653","4.3722","0.0017","7.829","0.003","8.718","0.004","113.011","0.006","90.935","0.006","97.047","0.006","271.92","0.19","90","","90","","","","","","","","","3","P -1","-P 1","2","Di-n-propyl succinate","","","- C10 H18 O4 -","- C10 H18 O4 -","- C10 H18 O4 -","1","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.033","0.0314","","","0.0804","0.0817","","","","","","1.075","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311654","10.64","0.003","4.2351","0.0012","15.758","0.003","90","","112.61","0.014","90","","655.5","0.3","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Dibutyl succinate","","","- C12 H22 O4 -","- C12 H22 O4 -","- C24 H44 O8 -","2","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0388","0.0346","","","0.0963","0.1009","","","","","","1.076","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311655","8.808","0.005","8.553","0.004","6.86","0.004","90","","97.58","0.008","90","","512.3","0.5","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Diallyl succinate","","","- C10 H14 O4 -","- C10 H14 O4 -","- C20 H28 O8 -","2","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0537","0.043","","","0.1111","0.123","","","","","","1.042","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311656","10.219","0.003","8.26","0.003","17.923","0.005","90","","90","","90","","1512.9","0.8","90","","90","","","","","","","","","3","P b c a","-P 2ac 2ab","61","Dibenzyl succinate","","","- C18 H18 O4 -","- C18 H18 O4 -","- C72 H72 O16 -","4","0.5","","Joseph, Sumy; Sathishkumar, Ranganathan","Succinate esters: odd-even effects in melting points.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","839","846","10.1107/S2052520614013730","","","0.71073","MoKα","","0.0548","0.0501","","","0.128","0.1316","","","","","","1.075","","","","has coordinates","246070","2020-10-21","18:00:00",""
"2311657","11.7905","0.0003","14.4443","0.0004","12.8825","0.0003","90","","105.195","0.001","90","","2117.26","0.09","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C42 H46 N2 Ni O4 P2 S4 -","- C42 H46 N2 Ni O4 P2 S4 -","- C84 H92 N4 Ni2 O8 P4 S8 -","2","0.5","BP5066","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Geeta; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural characterization of donor-stabilized disubstituted diphenyldithiophosphates of nickel(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","761","767","10.1107/S2052520614014966","","","0.71073","MoKα","","0.0588","0.0362","","","0.092","0.1034","","","","","","1.012","","","","has coordinates","246071","2020-10-21","18:00:00",""
"2311658","9.5505","0.0008","9.801","0.0008","14.2026","0.0012","99.315","0.004","98.447","0.003","112.821","0.003","1176.64","0.17","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","","","- C46 H54 N2 Ni O4 P2 S4 -","- C46 H54 N2 Ni O4 P2 S4 -","- C46 H54 N2 Ni O4 P2 S4 -","1","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Geeta; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural characterization of donor-stabilized disubstituted diphenyldithiophosphates of nickel(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","761","767","10.1107/S2052520614014966","","","0.71073","MoKα","","0.0366","0.0285","","","0.0763","0.0837","","","","","","1.036","","","","has coordinates","246071","2020-10-21","18:00:00",""
"2311659","6.9327","0.0006","11.2267","0.001","15.5768","0.0014","102.744","0.003","94.409","0.003","103.785","0.003","1137.67","0.18","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C46 H54 N2 Ni O4 P2 S4 -","- C46 H54 N2 Ni O4 P2 S4 -","- C46 H54 N2 Ni O4 P2 S4 -","1","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Geeta; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural characterization of donor-stabilized disubstituted diphenyldithiophosphates of nickel(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 4","761","767","10.1107/S2052520614014966","","","0.71073","MoKα","","0.0491","0.0343","","","0.0886","0.1021","","","","","","0.694","","","","has coordinates","246071","2020-10-21","18:00:00",""
"2311660","4.81","0.002","20.601","0.003","18.831","0.003","90","","91.95","0.02","90","","1864.9","0.9","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H22 N2 O2 -","- C23 H22 N2 O2 -","- C92 H88 N8 O8 -","4","1","EB5033","Kaczmarek, Małgorzata T; Kubicki, Maciej","The trimorphic structure of N,N'-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","792","800","10.1107/S2052520614015078","","","0.71073","MoKα","","0.1852","0.0778","","","0.1599","0.1923","","","","","","1.01","","","","has coordinates","246072","2020-10-21","18:00:00",""
"2311661","21.694","0.003","12.599","0.002","21.236","0.003","90","","93.38","0.02","90","","5794.2","1.5","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H22 N2 O2 -","- C23 H22 N2 O2 -","- C276 H264 N24 O24 -","12","3","","Kaczmarek, Małgorzata T; Kubicki, Maciej","The trimorphic structure of N,N'-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","792","800","10.1107/S2052520614015078","","","1.54178","CuKα","","0.1434","0.0778","","","0.1887","0.2195","","","","","","1.072","","","","has coordinates","246072","2020-10-21","18:00:00",""
"2311662","9.464","0.002","20.64","0.003","19.219","0.003","90","","103.93","0.02","90","","3643.8","1.1","130","1","130","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H22 N2 O2 -","- C23 H22 N2 O2 -","- C184 H176 N16 O16 -","8","4","","Kaczmarek, Małgorzata T; Kubicki, Maciej","The trimorphic structure of N,N'-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","792","800","10.1107/S2052520614015078","","","1.54178","CuKα","","0.0832","0.063","","","0.1677","0.1884","","","","","","1.02","","","","has coordinates","246072","2020-10-21","18:00:00",""
"2311663","6.14102","0.00007","11.8451","0.00016","15.5509","0.0003","90","","90","","90","","1131.19","0.03","100","2","100","2","","","","","","","","6","P n n m","-P 2 2n","58","","","","- C5 H4 Fe N6 Na2 O3 -","- C5 H4 Fe N6 Na2 O3 -","- C20 H16 Fe4 N24 Na8 O12 -","4","0.5","GW5033","Wenger, Emmanuel; Dahaoui, Slimane; Alle, Paul; Parois, Pascal; Palin, Cyril; Lecomte, Claude; Schaniel, Dominik","XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","783","791","10.1107/S2052520614017338","","","0.71073","MoKα","","0.0456","0.0245","","","0.056","0.0624","","","","","","0.901","","","","has coordinates","246073","2020-10-21","18:00:00",""
"2311664","6.2372","0.0004","7.1935","0.0005","10.4745","0.0007","94.5207","0.0018","99.8882","0.0018","96.7177","0.0019","457.45","0.05","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H11 N O10 -","- C4 H11 N O10 -","- C8 H22 N2 O20 -","2","1","PI5019","Jarzembska, Katarzyna N.; Kamiński, Radosław; Dobrzycki, Lukasz; Cyrański, Michał K","First experimental charge density study using a Bruker CMOS-type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","847","855","10.1107/S2052520614017570","","","0.71073","MoKα","","0.0353","0.0181","","","0.019","0.019","","","","","","0.891","","","","has coordinates","246074","2020-10-21","18:00:00",""
"2311665","8.0454","0.0018","8.0457","0.0018","10.291","0.002","94.31","0.03","104.08","0.03","109.21","0.03","601.3","0.3","235","2","235","2","","","","","","","","5","P -1","-P 1","2","","","","- C1.29 H7.59 Au Cl4 O2 -","- C1.296 H7.596 Au Cl4 O2 -","- C2.592 H15.192 Au2 Cl8 O4 -","2","1","BP5071","Kubus, Mariusz; Ströbele, Markus; Meyer, H Jürgen","Structure of a new chloroauric acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2014","70","Pt 5","897","899","10.1107/S2052520614018563","","","0.71073","MoKα","","0.0464","0.0405","","","0.0849","0.0869","","","","","","0.986","","","","has coordinates","246075","2020-10-21","18:00:00",""
"2311666","9.2849","0.0019","10.835","0.002","15.295","0.003","89.96","0.04","84.78","0.03","80.54","0.02","1511.3","0.5","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H15 N4 O4 P -","- C14 H15 N4 O4 P -","- C56 H60 N16 O16 P4 -","4","2","","Gholivand, Khodayar; Molaei, Foroogh; Hosseini, Mahdieh","Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","176","185","10.1107/S2052520615003297","","","0.71073","MoKα","","0.1532","0.0976","","","0.1781","0.1951","","","","","","1.094","","","","has coordinates","246076","2020-10-21","18:00:00",""
"2311667","14.8817","0.0005","15.9332","0.0005","36.7289","0.0012","90","","96.133","0.001","90","","8659.1","0.5","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C36 H42 Ce N7 O15 P2 -","- C36 H42 Ce N7 O15 P2 -","- C288 H336 Ce8 N56 O120 P16 -","8","2","EB5037","Gholivand, Khodayar; Molaei, Foroogh; Hosseini, Mahdieh","Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","176","185","10.1107/S2052520615003297","","","0.71073","MoKα","","0.0793","0.0455","","","0.0811","0.0904","","","","","","1.051","","","","has coordinates,has disorder","246076","2020-10-21","18:00:00",""
"2311668","14.8395","0.0005","15.8178","0.0005","36.7471","0.0011","90","","96.168","0.001","90","","8575.6","0.5","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C36 H42 Eu N7 O15 P2 -","- C36 H42 Eu N7 O15 P2 -","- C288 H336 Eu8 N56 O120 P16 -","8","2","","Gholivand, Khodayar; Molaei, Foroogh; Hosseini, Mahdieh","Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","176","185","10.1107/S2052520615003297","","","0.71073","MoKα","","0.0397","0.0287","","","0.0571","0.062","","","","","","1.011","","","","has coordinates,has disorder","246076","2020-10-21","18:00:00",""
"2311669","10.254","0.003","15.557","0.005","15.444","0.006","90","","102.287","0.005","90","","2407.2","1.4","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C46 H54 Co N2 O4 P2 S4 -","- C46 H54 Co N2 O4 P2 S4 -","- C92 H108 Co2 N4 O8 P4 S8 -","2","0.5","BP5076","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","221","227","10.1107/S205252061500390X","","","0.71073","MoKα","","0.1092","0.0725","","","0.2135","0.2559","","","","","","1.005","","","","has coordinates","246077","2020-10-21","18:00:00",""
"2311670","11.8107","0.0006","14.4211","0.0009","12.8807","0.0007","90","","104.929","0.002","90","","2119.8","0.2","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C42 H46 Co N2 O4 P2 S4 -","- C42 H46 Co N2 O4 P2 S4 -","- C84 H92 Co2 N4 O8 P4 S8 -","2","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","221","227","10.1107/S205252061500390X","","","0.71073","MoKα","","0.0403","0.0301","","","0.0804","0.0869","","","","","","1.032","","","","has coordinates","246077","2020-10-21","18:00:00",""
"2311671","8.0404","0.0007","16.3777","0.0013","18.9182","0.0014","90","","98.074","0.004","90","","2466.5","0.3","296","2","296","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C46 H54 Co N2 O4 P2 S4 -","- C46 H54 Co N2 O4 P2 S4 -","- C92 H108 Co2 N4 O8 P4 S8 -","2","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","221","227","10.1107/S205252061500390X","","","0.71073","MoKα","","0.0525","0.0361","","","0.0947","0.1058","","","","","","0.928","","","","has coordinates","246077","2020-10-21","18:00:00",""
"2311672","9.5631","0.0007","9.8309","0.0006","14.2326","0.0009","99.29","0.003","98.602","0.003","112.994","0.003","1181.83","0.14","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","","","- C46 H54 Co N2 O4 P2 S4 -","- C46 H54 Co N2 O4 P2 S4 -","- C46 H54 Co N2 O4 P2 S4 -","1","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","221","227","10.1107/S205252061500390X","","","0.71073","MoKα","","0.0548","0.0364","","","0.0838","0.0921","","","","","","1.039","","","","has coordinates","246077","2020-10-21","18:00:00",""
"2311673","10.47","0.0005","14.6637","0.001","15.0285","0.001","61.535","0.007","83.55","0.005","71.02","0.005","1915.6","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Complex of trimethoprim and fumaric acid","","","- C18 H22 N4 O7 -","- C18 H22 N4 O7 -","- C72 H88 N16 O28 -","4","2","DK5035","Tilborg, Anaelle; Carletta, Andrea; Wouters, Johan","Structural and energy insights on solid-state complexes with trimethoprim: a combined theoretical and experimental investigation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","406","415","10.1107/S2052520615008422","","","0.71073","MoKα","","0.0598","0.0437","","","0.1069","0.12","","","","","","1.042","","","","has coordinates","246078","2020-10-21","18:00:00",""
"2311674","10.3885","0.0003","16.7902","0.0004","8.9064","0.0002","90","","97.704","0.002","90","","1539.48","0.07","150","2","150","2","","","","","","","","4","C 1 c 1","C -2yc","9","p-nitrobenzylidene-p-phenylaminoaniline","N-[4-(4-Nitrobenzylideneamino)phenyl]phenylamine","","- C19 H15 N3 O2 -","- C19 H15 N3 O2 -","- C76 H60 N12 O8 -","4","1","AO5005","Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos","Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","416","426","10.1107/S2052520615008859","","","0.71073","MoKα","","0.0491","0.0358","","","0.0835","0.087","","","","","","1.003","","","","has coordinates","246079","2020-10-21","18:00:00",""
"2311675","6.5715","0.0002","15.0533","0.0004","17.0598","0.0005","90","","90","","90","","1687.6","0.08","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2,4-dinitrobenzylidene-p-phenylaminoaniline","N-[4-(2,4-dinitrobenzylideneamino)phenyl]phenylamine","","- C19 H14 N4 O4 -","- C19 H14 N4 O4 -","- C76 H56 N16 O16 -","4","1","AO5005","Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos","Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","416","426","10.1107/S2052520615008859","","","1.5418","CuKα","","0.0377","0.0318","","","0.0803","0.0843","","","","","","1.05","","","","has coordinates","246079","2020-10-21","18:00:00",""
"2311676","16.1019","0.0005","7.6028","0.0003","12.3616","0.0004","90","","91.615","0.003","90","","1512.7","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-nitrobenzylidene-p-diethylaminoaniline","N-[4-(4-Nitrobenzylideneamino)phenyl]diethylamine","","- C17 H19 N3 O2 -","- C17 H19 N3 O2 -","- C68 H76 N12 O8 -","4","1","AO5005","Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos","Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","416","426","10.1107/S2052520615008859","","","0.71073","MoKα","","0.0609","0.0455","","","","0.1256","","","","","","1.028","","","","has coordinates","246079","2020-10-21","18:00:00",""
"2311677","5.183","0.0006","16.808","0.007","27.247","0.003","90","","90","","90","","2373.6","1.1","293","2","293","2","","","","","","","","5","P c a b","-P 2bc 2ac","61","","","","- C11 H13 Cl N2 O2 -","- C11 H13 Cl N2 O2 -","- C88 H104 Cl8 N16 O16 -","8","1","LO5002","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","0.71073","MoKα","","0.1065","0.0613","","","0.0975","0.1099","","","","","","1.083","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311678","10.1389","0.0007","7.5691","0.0005","27.0498","0.0015","90","","90","","90","","2075.9","0.2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H9 Br N2 O -","- C11 H9 Br N2 O -","- C88 H72 Br8 N16 O8 -","8","1","","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","0.71073","MoKα","","0.0426","0.0323","","","0.071","0.0759","","","","","","1.066","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311679","6.845","0.005","7.141","0.005","13.905","0.005","101.723","0.005","95.164","0.005","100.511","0.005","648.6","0.7","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C11 H12 Br Cl N2 O2 -","- C11 H12 Br Cl N2 O2 -","- C22 H24 Br2 Cl2 N4 O4 -","2","1","","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","1.54178","CuKα","","0.0565","0.0435","","","0.1096","0.1207","","","","","","1.056","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311680","7.0408","0.0003","8.4596","0.0005","11.4455","0.0007","89.438","0.005","86.904","0.004","82.072","0.004","674.22","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C11 H15 N3 O6 -","- C11 H15 N3 O6 -","- C22 H30 N6 O12 -","2","1","","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","0.71073","MoKα","","0.0633","0.0459","","","0.113","0.1225","","","","","","1.052","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311681","21.91","0.0007","8.0131","0.0003","14.3802","0.0004","90","","97.325","0.003","90","","2504.08","0.14","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 Cl N3 O3 -","- C11 H12 Cl N3 O3 -","- C88 H96 Cl8 N24 O24 -","8","2","","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","0.71073","MoKα","","0.0426","0.0378","","","0.0899","0.0926","","","","","","1.046","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311682","8.6341","0.0015","10.5326","0.0018","14.302","0.002","89.016","0.004","73.535","0.004","82.924","0.004","1237.6","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H27 F2 N3 O8 -","- C25 H27 F2 N3 O8 -","- C50 H54 F4 N6 O16 -","2","1","UM5002","Zhang, Zhi-Hui; Zhang, Qi; Zhang, Qing-Qing; Chen, Chen; He, Ming-Yang; Chen, Qun; Song, Guo-Qiang; Xuan, Xiao-Peng; Huang, Xian-Feng","From a binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved solubility and bioavailability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","437","446","10.1107/S2052520615011191","","","0.71073","MoKα","","0.1315","0.0763","","","0.2502","0.314","","","","","","1.067","","","","has coordinates","246081","2020-10-21","18:00:00",""
"2311683","9.551","0.004","9.701","0.004","15.45","0.007","83.87","0.011","73.816","0.011","83.271","0.011","1361.2","1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H28 F2 N7 O10 -","- C25 H28 F2 N7 O10 -","- C50 H56 F4 N14 O20 -","2","1","","Zhang, Zhi-Hui; Zhang, Qi; Zhang, Qing-Qing; Chen, Chen; He, Ming-Yang; Chen, Qun; Song, Guo-Qiang; Xuan, Xiao-Peng; Huang, Xian-Feng","From a binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved solubility and bioavailability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","437","446","10.1107/S2052520615011191","","","0.71073","MoKα","","0.1675","0.0816","","","0.2272","0.31","","","","","","0.932","","","","has coordinates,has disorder","246081","2020-10-21","18:00:00",""
"2311684","10.032","0.004","12.123","0.005","14.336","0.006","86.396","0.012","71.375","0.011","74.221","0.012","1589.4","1.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H35 F2 N5 O12 -","- C30 H35 F2 N5 O12 -","- C60 H70 F4 N10 O24 -","2","1","","Zhang, Zhi-Hui; Zhang, Qi; Zhang, Qing-Qing; Chen, Chen; He, Ming-Yang; Chen, Qun; Song, Guo-Qiang; Xuan, Xiao-Peng; Huang, Xian-Feng","From a binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved solubility and bioavailability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","437","446","10.1107/S2052520615011191","","","0.71073","MoKα","","0.1993","0.0882","","","0.2162","0.292","","","","","","1.018","","","","has coordinates","246081","2020-10-21","18:00:00",""
"2311685","8.251","0.004","8.949","0.003","9.596","0.003","64.89","0.012","78.49","0.02","66.231","0.016","586.8","0.4","100","0.2","100","0.2","","","","","","","","6","P -1","-P 1","2","","bis(chloro-(mu2-(1H)-pyrazol-3-yl-ethan-oxime-N,N')-(pyridine-N)-copper(ii))","","- C20 H22 Cl2 Cu2 N8 O2 -","- C20 H22 Cl2 Cu2 N8 O2 -","- C20 H22 Cl2 Cu2 N8 O2 -","1","0.5","GW5038","Vologzhanina, Anna V.; Kats, Svitlana V.; Penkova, Larisa V.; Pavlenko, Vadim A.; Efimov, Nikolay N.; Minin, Vadim V.; Eremenko, Igor L.","Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 5","543","554","10.1107/S2052520615015279","","","0.71073","MoKα","","0.027","0.017","","","","0.018","","","","","","0.62","","","","has coordinates","288246","2023-12-12","10:54:34",""
"2311686","9.6697","0.0016","5.2749","0.0009","12.063","0.002","90","","90.803","0.014","90","","615.23","0.18","298","","298","","","","","","","","","4","P 1 21 1","P 2yb","4","","L-valine","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","2","XK5024","Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena","Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 1","160","163","10.1107/S2052520615021022","","","0.71073","MoKα","","0.0912","0.037","","","0.061","0.0708","","","","","","0.783","","","","has coordinates","246083","2020-10-21","18:00:00",""
"2311687","5.7793","0.0008","7.5974","0.0011","12.9136","0.0017","90","","93.13","0.01","90","","566.16","0.14","298","","298","","","","","","","","","4","P 1 21 1","P 2yb","4","","L-valinium maleate","","- C9 H15 N O6 -","- C9 H15 N O6 -","- C18 H30 N2 O12 -","2","1","XK5024","Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena","Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 1","160","163","10.1107/S2052520615021022","","","0.71073","MoKα","","0.1017","0.0399","","","0.0543","0.0647","","","","","","0.769","","","","has coordinates","246083","2020-10-21","18:00:00",""
"2311688","7.1511","0.0008","10.1107","0.0011","7.6405","0.001","90","","119.405","0.008","90","","481.26","0.11","298","","298","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","maleic acid","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","1","XK5024","Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena","Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 1","160","163","10.1107/S2052520615021022","","","0.71073","MoKα","","0.0784","0.0416","","","0.0944","0.1066","","","","","","0.842","","","","has coordinates","246083","2020-10-21","18:00:00",""
"2311689","3.6961","0.00004","3.96122","0.00005","13.85331","0.00019","90","","90","","90","","202.827","0.004","293","","293","","","","","","","","","2","P m c n","-P 2n 2a","62","","","","- Mo O3 -","- Mo O3 -","- Mo4 O12 -","4","0.5","BM5082","Sławiński, Wojciech A; Fjellvåg, Øystein S; Ruud, Amund; Fjellvåg, Helmer","A novel polytype - the stacking fault based γ-MoO3 nanobelts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 2","201","208","10.1107/S2052520615024804","powder diffraction","x-ray","0.50566","","","0.0669","0.0624","","0.0649","0.0636","","","","1","","","","","","","has coordinates","246084","2020-10-21","18:00:00",""
"2311690","7.0603","0.0011","9.2687","0.0012","29.062","0.004","90","","90","","90","","1901.8","0.5","123","","123","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C8 H15 N O3 -","- C8 H15 N O3 -","- C64 H120 N8 O24 -","8","1","","Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi","Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 4","650","657","10.1107/S2052520616007319","","","0.71073","MoKα","","","0.0368","","","","0.1066","","","","","","1.062","","","","has coordinates","246085","2020-10-21","18:00:00",""
"2311691","11.6067","0.0006","12.8312","0.0005","13.3226","0.0005","90","","90","","90","","1984.11","0.15","123","","123","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C8 H15 N O3 -","- C8 H15 N O3 -","- C64 H120 N8 O24 -","8","1","","Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi","Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 4","650","657","10.1107/S2052520616007319","","","0.71073","MoKα","","","0.036","","","","0.0997","","","","","","1.063","","","","has coordinates","246085","2020-10-21","18:00:00",""
"2311692","7.907","0.004","5.843","0.003","23.633","0.01","90","","96.126","0.008","90","","1085.6","0.9","123","","123","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 N2 O3 -","- C8 H18 N2 O3 -","- C32 H72 N8 O12 -","4","1","","Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi","Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 4","650","657","10.1107/S2052520616007319","","","0.71073","MoKα","","","0.0364","","","","0.098","","","","","","1.052","","","","has coordinates","246085","2020-10-21","18:00:00",""
"2311693","24.376","0.003","7.5507","0.0008","5.8064","0.0005","90","","90","","90","","1068.7","0.2","296","","296","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C8 H18 N2 O3 -","- C8 H18 N2 O3 -","- C32 H72 N8 O12 -","4","1","","Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi","Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 4","650","657","10.1107/S2052520616007319","","","0.71073","MoKα","","","0.0551","","","","0.15","","","","","","1.022","","","","has coordinates","246085","2020-10-21","18:00:00",""
"2311694","15.9791","0.00003","15.9791","0.00003","5.58227","0.00002","90","","90","","120","","1234.37","0.006","90","","90","","","","","","","","","2","R -3 :H","-R 3","148","","Benzene:ethane co-crystal","","- C20 H24 -","- C20 H24 -","- C60 H72 -","3","0.166667","RA5013","Solovyov, Leonid A.","Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 5","738","743","10.1107/S2052520616011690","powder diffraction","x-ray","0.826","","","0.055","","","","","","","0.03191","1.19353","","","","","","","has coordinates","246086","2020-10-21","18:00:00",""
"2311695","3.81737","0.00006","9.60821","0.00016","13.36297","0.00024","94.2993","0.0006","91.7434","0.0006","91.7142","0.0007","488.268","0.014","298","","298","","","","","","","","","4","P -1","-P 1","2","","Bis(2-aminopyridinium) fumarate‒fumaric acid (1/1)","","- C18 H20 N4 O8 -","- C18 H20 N4 O8 -","- C18 H20 N4 O8 -","1","0.5","RA5013","Solovyov, Leonid A.","Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 5","738","743","10.1107/S2052520616011690","powder diffraction","x-ray","1.5406","","","0.03942","","","","","","","0.02784","1.73354","","","","","","","has coordinates","246086","2020-10-21","18:00:00",""
"2311696","9.7245","0.0004","10.1191","0.0004","17.5288","0.0007","87.839","0.003","80.433","0.004","70.331","0.004","1601.35","0.12","296","2","296","","","","","","","","","4","P -1","-P 1","2","","","","- C38 H24 I2 N4 -","- C38 H24 I2 N4 -","- C76 H48 I4 N8 -","2","1","AO5017","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0629","0.0382","","","0.0698","0.0782","","","","","","0.998","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311697","16.0411","0.0011","22.6435","0.0011","9.6728","0.0007","90","","102.322","0.007","90","","3432.5","0.4","296","2","296","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C38 H24 I2 N8 -","- C38 H24 I2 N8 -","- C152 H96 I8 N32 -","4","0.5","","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0671","0.0382","","","0.0808","0.0921","","","","","","1.05","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311698","9.6027","0.0018","10.0523","0.0019","18.021","0.004","85.6","0.005","80.043","0.005","68.603","0.005","1595.1","0.6","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","TW-10-45 1,8-di(iodoethynyl)anthracene, (4,4'-bipyridyl-1-oxide)2","","- C38 H24 I2 N4 O2 -","- C38 H24 I2 N4 O2 -","- C76 H48 I4 N8 O4 -","2","1","AO5017","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0411","0.0375","","","0.0929","0.0948","","","","","","1.129","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311699","9.5153","0.0016","9.6261","0.0016","14.368","0.003","96.346","0.005","93.215","0.005","103.295","0.004","1268.4","0.4","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","TW-10-14 1,8-di(iodoethynyl)anthracene, 1,2-bis(4-pyridyl)ethane","","- C30 H20 I2 N2 -","- C30 H20 I2 N2 -","- C60 H40 I4 N4 -","2","1","","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0279","0.0254","","","0.066","0.0674","","","","","","1.071","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311700","14.4231","0.0012","13.6011","0.0011","13.4798","0.001","90","","109.397","0.003","90","","2494.2","0.3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","TW-10-15 1,8-di(iodoethynyl)anthracene, 1,2-bis(4-pyridyl)ethylene","","- C30 H18 I2 N2 -","- C30 H18 I2 N2 -","- C120 H72 I8 N8 -","4","1","","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0949","0.058","","","0.1389","0.1619","","","","","","1.006","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311701","7.824","0.002","28.782","0.008","14.35","0.004","90","","90","","90","","3231.5","1.5","103","2","103","2","","","","","","","","4","P c a 21","P 2c -2ac","29","Compound_1","","","- C20 H12 Cl2 S2 -","- C20 H12 Cl2 S2 -","- C160 H96 Cl16 S16 -","8","2","XM5002","Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro","Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","265","275","10.1107/S205252061700364X","","","0.7107","MoKα","","0.0203","0.0201","","","0.052","0.0522","","","","","","1.073","","","","has coordinates","246090","2020-10-21","18:00:00",""
"2311702","7.8933","0.0001","29.1713","0.0004","14.4594","0.0002","90","","90","","90","","3329.39","0.08","103","2","103","2","","","","","","","","4","P c a 21","P 2c -2ac","29","Compound_3","","","- C20 H12 Cl2 Se2 -","- C20 H12 Cl2 Se2 -","- C160 H96 Cl16 Se16 -","8","2","","Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro","Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","265","275","10.1107/S205252061700364X","","","0.71069","MoKα","","0.0264","0.0243","","","0.0592","0.06","","","","","","1.058","","","","has coordinates","246090","2020-10-21","18:00:00",""
"2311703","7.8394","0.0001","8.0986","0.0002","15.065","0.0004","90.941","0.001","101.888","0.001","111.093","0.001","868.92","0.03","103","2","103","2","","","","","","","","4","P -1","-P 1","2","Compound_4","","","- C20 H12 Br2 Se2 -","- C20 H12 Br2 Se2 -","- C40 H24 Br4 Se4 -","2","1","","Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro","Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","265","275","10.1107/S205252061700364X","","","0.71075","MoKα","","0.0432","0.0391","","","0.0788","0.0805","","","","","","1.198","","","","has coordinates","246090","2020-10-21","18:00:00",""
"2311704","5.146","0.001","5.146","0.001","13.859","0.005","90","","90","","120","","317.84","0.14","293","2","293","2","","","","","","","","3","R 3 c :H","R 3 -2""c","161","lithium niobate","lithium niobate","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","BP5094","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0211","0.021","","","0.0482","0.0483","","","","","","1.144","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311705","5.145","0.001","5.145","0.001","13.841","0.005","90","","90","","120","","317.3","0.14","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.7 O3 Ta0.3 -","- Li Nb0.7 O3 Ta0.3 -","- Li6 Nb4.2 O18 Ta1.8 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0247","0.0246","","","0.0607","0.0609","","","","","","1.214","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311706","5.147","0.001","5.147","0.001","13.834","0.005","90","","90","","120","","317.39","0.14","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.47 O3 Ta0.53 -","- Li Nb0.47 O3 Ta0.53 -","- Li6 Nb2.82 O18 Ta3.18 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0235","0.0235","","","0.0618","0.0618","","","","","","1.158","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311707","5.147","0.001","5.147","0.001","13.798","0.005","90","","90","","120","","316.56","0.14","294","2","294","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.4 O3 Ta0.6 -","- Li Nb0.4 O3 Ta0.6 -","- Li6 Nb2.4 O18 Ta3.6 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0145","0.0144","","","0.036","0.0362","","","","","","1.18","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311708","5.149","0.001","5.149","0.001","13.786","0.005","90","","90","","120","","316.53","0.14","294","1","294","1","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.36 O3 Ta0.64 -","- Li Nb0.36 O3 Ta0.64 -","- Li6 Nb2.16 O18 Ta3.84 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0161","0.0155","","","0.0411","0.0416","","","","","","1.22","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311709","5.151","0.001","5.151","0.001","13.776","0.005","90","","90","","120","","316.55","0.14","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.11 O3 Ta0.89 -","- Li Nb0.11 O3 Ta0.89 -","- Li6 Nb0.66 O18 Ta5.34 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.017","0.0169","","","0.0423","0.0424","","","","","","1.226","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311710","5.149","0.001","5.149","0.001","13.781","0.005","90","","90","","120","","316.42","0.14","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.08 O3 Ta0.92 -","- Li Nb0.08 O3 Ta0.92 -","- Li6 Nb0.48 O18 Ta5.52 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0194","0.019","","","0.0473","0.0481","","","","","","1.147","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311711","5.148","0.001","5.148","0.001","13.767","0.005","90","","90","","120","","315.97","0.14","293","2","293","2","","","","","","","","3","R 3 c :H","R 3 -2""c","161","Lithium tantalate","Lithium tantalate","","- Li O3 Ta -","- Li O3 Ta -","- Li6 O18 Ta6 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0166","0.0165","","","0.0437","0.044","","","","","","1.248","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311712","8.0917","0.0005","10.8937","0.0006","11.7949","0.0006","88.338","0.001","82.344","0.002","78.787","0.002","1010.76","0.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H19 F N8 O2 -","- C20 H19 F N8 O2 -","- C40 H38 F2 N16 O4 -","2","1","AO5027","Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong","Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","891","898","10.1107/S2052520617006011","","","0.71073","MoKα","","0.0818","0.0455","","","0.1001","0.1433","","","","","","1.001","","","","has coordinates","246092","2020-10-21","18:00:00",""
"2311713","8.4657","0.0005","11.4408","0.0008","13.1812","0.0009","112.419","0.002","90.914","0.003","93.446","0.002","1176.99","0.14","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H22 F N9 O2 -","- C22 H22 F N9 O2 -","- C44 H44 F2 N18 O4 -","2","1","AO5027","Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong","Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","891","898","10.1107/S2052520617006011","","","0.71073","MoKα","","0.0936","0.0544","","","0.1337","0.1599","","","","","","1.003","","","","has coordinates","246092","2020-10-21","18:00:00",""
"2311714","10.6703","0.0007","13.422","0.0009","16.9095","0.0012","73.92","0.003","74.788","0.002","83.294","0.002","2242.9","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C21.5 H22.5 F N8.5 O2.5 -","- C21.5 H22.5 F N8.5 O2.5 -","- C86 H90 F4 N34 O10 -","4","2","AO5027","Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong","Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","891","898","10.1107/S2052520617006011","","","0.71073","MoKα","","0.1646","0.0852","","","0.1896","0.2314","","","","","","1.002","","","","has coordinates","279947","2022-12-20","10:58:45",""
"2311715","13.1749","0.0008","13.7062","0.0009","14.4719","0.001","70.217","0.002","72.912","0.001","70.776","0.003","2272.5","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H19 F N8 O2 -","- C20 H19 F N8 O2 -","- C80 H76 F4 N32 O8 -","4","2","AO5027","Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong","Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","891","898","10.1107/S2052520617006011","","","0.71073","MoKα","","0.2358","0.0989","","","0.2445","0.3147","","","","","","1.004","","","","has coordinates","246092","2020-10-21","18:00:00",""
"2311716","16.2448","0.0004","16.2448","0.0004","44.017","0.008","90","","90","","120","","10059.6","1.9","743","","743","","","","","","","","","2","P -3 1 c","-P 3 2c","163","","","","- Cu3.313 Si -","- Cu3.31252 Si -","- Cu636.004 Si192 -","192","16","BP5097","Corrêa, Cinthia Antunes; Perez, Olivier; Kopeček, Jaromír; Brázda, Petr; Klementová, Mariana; Palatinus, Lukáš","Crystal structures of η''-Cu<sub>3+x</sub>Si and η'''-Cu<sub>3+x</sub>Si.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 4","767","774","10.1107/S2052520617006163","","","0.71073","MoKα","","0.5448","0.1503","","","0.1468","0.1593","","","","","","2.35","","","","has coordinates","246093","2020-10-21","18:00:00",""
"2311717","56.98","0.0003","56.98","0.0003","44.055","0.002","90","","90","","120","","123871","6","393","","393","","","","","","","","","2","P -3","-P 3","147","","","","- Cu3.311 Si -","- Cu3.31123 Si -","- Cu7788 Si2352 -","2352","392","BP5097","Corrêa, Cinthia Antunes; Perez, Olivier; Kopeček, Jaromír; Brázda, Petr; Klementová, Mariana; Palatinus, Lukáš","Crystal structures of η''-Cu<sub>3+x</sub>Si and η'''-Cu<sub>3+x</sub>Si.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 4","767","774","10.1107/S2052520617006163","","","0.71073","MoKα","","0.2613","0.1192","","","0.1308","0.1366","","","","","","2.93","","","","has coordinates","246093","2020-10-21","18:00:00",""
"2311718","13.1442","0.0008","13.9946","0.0008","6.4272","0.0003","90","","90","","90","","1182.27","0.11","220","","220","","","","","","","","","5","P b m a","-P 2a 2ab","57","","Tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 H12 Cl4 Fe N -","- C16 H48 Cl16 Fe4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.05","0.0391","","0.074","0.0711","0.074","","","","","","0.9999","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311719","13.1361","0.001","14.0158","0.0011","6.4831","0.0005","90","","90","","90","","1193.62","0.16","260","","260","","","","","","","","","5","P b m a","-P 2a 2ab","57","","Tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 H12 Cl4 Fe N -","- C16 H48 Cl16 Fe4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0674","0.0503","","0.1125","0.1063","0.1125","","","","","","1","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311720","6.4471","0.0005","14.2753","0.0011","6.4526","0.0005","90","","90","","90","","593.86","0.08","295","","295","","","","","","","","","5","P b m 2","P 2 -2b","28","","Tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 H12 Cl4 Fe N -","- C8 H24 Cl8 Fe2 N2 -","2","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0612","0.0581","","0.1301","0.1282","0.1301","","","","","","0.9587","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311721","6.425","0.003","7.148","0.0016","6.4274","0.0018","90","","91.21","0.03","90","","295.12","0.17","318","","318","","","","","","","","","5","P 1 m 1","P -2y","6","","Tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 Cl4 Fe N -","- C4 Cl4 Fe N -","1","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0782","0.0711","","0.1864","0.1822","0.1864","","","","","","0.9353","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311722","6.574","0.003","14.156","0.007","6.595","0.003","90","","93.87","0.04","90","","612.3","0.5","365","","365","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 Cl4 Fe N -","- C8 Cl8 Fe2 N2 -","2","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.133","0.119","","0.2057","0.2006","0.2055","","","","","","1.045","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311723","6.847","0.0005","6.847","0.0005","6.847","0.0005","90","","90","","90","","321","0.04","365","","365","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","tetramethylammonium tetrachloroferrate(III)","","- C4 Cl4 Fe N -","- C4 Cl4 Fe N -","- C4 Cl4 Fe N -","1","0.0208333","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0981","0.0981","","0.138","0.138","0.138","","","","","","0.9907","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311724","6.282","0.0004","14.0388","0.0008","12.8067","0.0008","90","","90","","90","","1129.45","0.12","100","","100","","","","","","","","","5","P c m b","-P 2bc 2c","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0576","0.054","","0.1334","0.1323","0.1334","","","","","","0.9991","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311725","12.8303","0.0004","14.0961","0.0004","6.3359","0.0002","90","","90","","90","","1145.89","0.06","180","","180","","","","","","","","","5","P b m a","-P 2a 2ab","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0414","0.0399","","0.0914","0.0912","0.0914","","","","","","0.9773","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311726","12.8329","0.0007","14.1248","0.0004","6.3718","0.0003","90","","90","","90","","1154.97","0.09","226","","226","","","","","","","","","5","P b m a","-P 2a 2ab","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0478","0.0464","","0.0941","0.094","0.0941","","","","","","1","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311727","12.8736","0.0003","14.1743","0.0003","6.4043","0.0002","90","","90","","90","","1168.62","0.05","249","","249","","","","","","","","","5","P b m a","-P 2a 2ab","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0543","0.051","","0.1055","0.1052","0.1055","","","","","","1","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311728","6.4571","0.0005","7.1456","0.0005","6.4596","0.0006","90","","91.721","0.008","90","","297.91","0.04","300","","300","","","","","","","","","5","P 1 m 1","P -2y","6","","Tetramethylammonium tetrachlorogallate(III)","","- C4 H12 Cl4 Ga N -","- C4 Cl4 Ga N -","- C4 Cl4 Ga N -","1","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0432","0.0425","","0.0995","0.0989","0.0995","","","","","","0.9828","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311729","6.8504","0.0004","6.8504","0.0004","6.8504","0.0004","90","","90","","90","","321.48","0.03","393","","393","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Tetramethylammonium tetrachlorogallate(III)","","- C4 Cl4 Ga N -","- C4 Cl4 Ga N -","- C4 Cl4 Ga N -","1","0.0208333","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0951","0.0951","","0.1549","0.1549","0.1549","","","","","","0.9988","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311730","4.7514","0.001","7.5719","0.0016","9.9414","0.0002","90","","90.015","0.0036","90","","357.66","0.11","120","","120","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- Be2 Ca0.55 Ce0.2 Fe0.57 O10 Si2 Y1.25 -","- Be2 Ca0.55 Ce0.2 Fe0.57 O10 Si2 Y1.25 -","- Be4 Ca1.1 Ce0.4 Fe1.14 O20 Si4 Y2.5 -","2","0.5","","Chukanov, Nikita V.; Aksenov, Sergey M.; Rastsvetaeva, Ramiza K.; Kristiansen, Roy; Pekov, Igor V.; Belakovskiy, Dmitriy I.; Van, Konstantin V.; Bychkova, Yana V.; Britvin, Sergey N.","Crystal structure of the OH-dominant gadolinite-(Y) analogue (Y,Ca)<sub>2</sub>(Fe,\σquare )Be<sub>2</sub>Si<sub>2</sub>O<sub>8</sub>(OH,O)<sub>2</sub> from Heftetjern pegmatite, Norway.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","899","906","10.1107/S2052520617006588","","x-ray","0.71069","MoKα","","0.0244","0.0217","","","0.027","0.0279","","","","1","1","0.98","","","","has coordinates","246095","2020-10-21","18:00:00",""
"2311731","9.6399","0.0012","10.3142","0.0014","13.4202","0.0018","99.961","0.004","107.306","0.004","97.321","0.004","1231.8","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H11 F3 N2 -","- C14 H11 F3 N2 -","- C56 H44 F12 N8 -","4","2","AO5033","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0627","0.0478","","","0.1153","0.1241","","","","","","1.03","","","","has coordinates,has disorder","246096","2020-10-21","18:00:00",""
"2311732","15.2831","0.0009","4.8177","0.0003","19.0386","0.0011","90","","103.74","0.003","90","","1361.69","0.14","100","2","100","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C60 H40 F24 N8 -","4","1","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0339","0.0312","","","0.068","0.0693","","","","","","1.061","","","","has coordinates,has disorder","246096","2020-10-21","18:00:00",""
"2311733","8.189","0.002","8.376","0.002","11.623","0.004","72.723","0.018","82.222","0.017","62.417","0.015","674.7","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C30 H20 F12 N4 -","2","1","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0562","0.0401","","","0.1136","0.1309","","","","","","1.164","","","","has coordinates","246096","2020-10-21","18:00:00",""
"2311734","11.5823","0.0006","13.8757","0.0007","7.4479","0.0003","90","","90","","90","","1196.97","0.1","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C14 H11 F3 N2 -","- C14 H11 F3 N2 -","- C56 H44 F12 N8 -","4","1","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0455","0.0368","","","0.0856","0.0897","","","","","","1.043","","","","has coordinates","246096","2020-10-21","18:00:00",""
"2311735","8.2523","0.0003","8.3039","0.0004","11.793","0.0005","82.823","0.002","74.769","0.002","61.428","0.002","684.78","0.05","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C30 H20 F12 N4 -","2","1","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.04","0.0365","","","0.1046","0.1073","","","","","","1.064","","","","has coordinates","246096","2020-10-21","18:00:00",""
"2311736","14.33","0.004","13.658","0.005","7.938","0.002","90","","112.607","0.011","90","","1434.2","0.8","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C60 H40 F24 N8 -","4","0.5","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0794","0.0505","","","0.1277","0.1423","","","","","","1.069","","","","has coordinates,has disorder","246096","2020-10-21","18:00:00",""
"2311737","11.2082","0.0004","16.2891","0.0005","15.2689","0.0007","90","","90","","90","","2787.67","0.18","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C120 H80 F48 N16 -","8","2","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0672","0.0495","","","0.1212","0.1325","","","","","","1.029","","","","has coordinates,has disorder","246096","2020-10-21","18:00:00",""
"2311738","20.0789","0.0008","7.4024","0.0007","7.2294","0.0015","90","","90","","90","","1074.5","0.2","283","","283","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Fe H5 O7 S -","- Fe H5 O7 S -","- Fe8 H40 O56 S8 -","8","1","","Plášil, Jakub; Petříček, Václav; Majzlan, Juraj","A commensurately modulated structure of parabutlerite, Fe<sup>III</sup>SO<sub>4</sub>(OH)·2H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","856","862","10.1107/S2052520617007156","","x-ray","0.71073","MoKα","","0.1185","0.0531","","","0.0622","0.0754","","","","2.14","2.14","1.75","","","","has coordinates","246097","2020-10-21","18:00:00",""
"2311739","12.4693","0.0003","12.4693","0.0003","7.9006","0.0003","90","","90","","90","","1228.41","0.06","293","","293","","","","","","","","","4","P 4 b m (a,b,2*c)","P 4 -2ab (x,y,1/2*z)","100","","","","- Ba0.476 Nb2 O6 Sr0.524 -","- Ba0.47816 Nb2 O6 Sr0.52328 -","- Ba4.7816 Nb20 O60 Sr5.2328 -","10","","","Graetsch, Heribert A.","Structural changes of relaxor ferroelectric Sr<sub>0.52</sub>Ba<sub>0.48</sub>Nb<sub>2</sub>O<sub>6</sub> (SBN52) on quenching and reheating.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","820","826","10.1107/S2052520617007880","","","0.71073","MoKα","","0.0645","0.0271","","","0.0357","0.0421","","","","1.59","1.59","1.18","","","","has coordinates","246098","2020-10-21","18:00:00",""
"2311740","12.4629","0.0003","12.4629","0.0003","7.9032","0.0003","90","","90","","90","","1227.56","0.06","293","","293","","","","","","","","","4","P 4 b m (a,b,2*c)","P 4 -2ab (x,y,1/2*z)","100","","","","- Ba0.47 Nb2 O6 Sr0.53 -","- Ba0.4784 Nb2 O6 Sr0.52328 -","- Ba4.784 Nb20 O60 Sr5.2328 -","10","","","Graetsch, Heribert A.","Structural changes of relaxor ferroelectric Sr<sub>0.52</sub>Ba<sub>0.48</sub>Nb<sub>2</sub>O<sub>6</sub> (SBN52) on quenching and reheating.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","820","826","10.1107/S2052520617007880","","","0.71073","MoKα","","0.0899","0.029","","","0.0365","0.0464","","","","1.47","1.47","1.11","","","","has coordinates","246098","2020-10-21","18:00:00",""
"2311741","14.692","0.002","5.681","0.001","9.776","0.001","90","","102.99","0.01","90","","795.1","0.2","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- H K2.91 N0.09 O8 S2 -","- H2 K5.82 N0.18 O16 S4 -","- H4 K11.64 N0.36 O32 S8 -","2","0.25","","Choudhury, R. R.; Chitra, R.; Selezneva, E. V.; Makarova, I. P.","Effect of cationic substitution on the double-well hydrogen-bond potential in [K<sub>1-x</sub>(NH<sub>4</sub>)<sub>x</sub>]<sub>3</sub>H(SO<sub>4</sub>)<sub>2</sub> proton conductors: a single-crystal neutron diffraction study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","863","867","10.1107/S2052520617008642","","","0.996","neutron","","0.2401","0.1391","","","0.3037","0.3868","","","","","","1.104","","","","has coordinates","246099","2020-10-21","18:00:00",""
"2311742","5.0083","0.0001","5.0083","0.0001","33.3987","0.0008","90","","90","","120","","725.51","0.03","100","2","100","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0178","0.0099","","","0.0199","0.0209","","","","","","1.012","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311743","5.0084","0.0002","5.0084","0.0002","33.3941","0.0015","90","","90","","120","","725.43","0.05","150","2","150","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0205","0.0095","","","0.0185","0.0196","","","","","","1.019","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311744","5.0113","0.0001","5.0113","0.0001","33.5158","0.001","90","","90","","120","","728.92","0.03","200","2","200","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0199","0.0101","","","0.0192","0.0204","","","","","","0.954","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311745","5.0135","0.0001","5.0135","0.0001","33.4784","0.0009","90","","90","","120","","728.75","0.03","250","2","250","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0215","0.0096","","","0.0193","0.0207","","","","","","0.947","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311746","5.0161","0.0001","5.0161","0.0001","33.4952","0.0008","90","","90","","120","","729.87","0.03","280","2","280","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0199","0.01","","","0.021","0.0225","","","","","","1.026","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311747","5.016","0.0001","5.016","0.0001","33.517","0.0013","90","","90","","120","","730.32","0.04","299","2","299","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0213","0.01","","","0.0209","0.0226","","","","","","0.953","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311748","5.018","0.0001","5.018","0.0001","33.5012","0.0008","90","","90","","120","","730.55","0.03","320","2","320","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0231","0.0099","","","0.0208","0.0227","","","","","","0.968","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311749","5.0183","0.0001","5.0183","0.0001","33.5074","0.0008","90","","90","","120","","730.78","0.03","330","2","330","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0232","0.0105","","","0.0219","0.024","","","","","","1.007","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311750","5.0187","0.0001","5.0187","0.0001","33.5273","0.0009","90","","90","","120","","731.33","0.03","340","2","340","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0241","0.0109","","","0.0224","0.0246","","","","","","0.98","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311751","5.0198","0.0001","5.0198","0.0001","33.5169","0.0009","90","","90","","120","","731.42","0.03","350","2","350","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0244","0.0102","","","0.0212","0.0237","","","","","","1.01","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311752","5.0206","0.0001","5.0206","0.0001","33.5307","0.0014","90","","90","","120","","731.96","0.04","360","2","360","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0288","0.0116","","","0.0247","0.028","","","","","","0.99","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311753","5.0209","0.0001","5.0209","0.0001","16.7515","0.0005","90","","90","","120","","365.719","0.015","370","2","370","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0139","0.0139","","","0.0325","0.0326","","","","","","1.165","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311754","5.0214","0.0002","5.0214","0.0002","16.7931","0.0006","90","","90","","120","","366.7","0.02","380","2","380","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0148","0.0148","","","0.0303","0.0303","","","","","","1.144","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311755","5.0206","0.0002","5.0206","0.0002","16.7875","0.0006","90","","90","","120","","366.46","0.02","390","2","390","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0138","0.0138","","","0.0302","0.0302","","","","","","1.138","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311756","5.0217","0.0002","5.0217","0.0002","16.8037","0.0006","90","","90","","120","","366.98","0.02","399","2","399","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0136","0.0136","","","0.032","0.032","","","","","","1.117","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311757","5.0224","0.0002","5.0224","0.0002","16.8222","0.0008","90","","90","","120","","367.48","0.03","420","2","420","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0132","0.0132","","","0.0306","0.0306","","","","","","1.179","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311758","5.0228","0.0007","5.0228","0.0007","16.862","0.003","90","","90","","120","","368.41","0.1","440","2","440","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.014","0.014","","","0.0321","0.0321","","","","","","1.146","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311759","5.0256","0.001","5.0256","0.001","16.782","0.006","90","","90","","120","","367.07","0.17","440","2","440","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0136","0.0136","","","0.0318","0.0318","","","","","","1.116","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311760","5.027","0.001","5.027","0.001","16.778","0.003","90","","90","","120","","367.19","0.12","480","2","480","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.015","0.0147","","","0.0336","0.0337","","","","","","1.075","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311761","5.0277","0.0004","5.0277","0.0004","16.7972","0.0014","90","","90","","120","","367.71","0.05","500","2","500","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.015","0.015","","","0.0346","0.0346","","","","","","1.118","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311762","8.09423","0.00009","9.40452","0.00016","9.54481","0.00018","90","","90","","90","","726.57","0.02","130","","130","","","","","","","","","6","P n a m","-P 2c 2n","62","","","","- C4 H10 B F4 N O -","- C4 H10 B F4 N O -","- C16 H40 B4 F16 N4 O4 -","4","0.5","","Noohinejad, Leila; van Smaalen, Sander; Petříček, Václav; Schönleber, Andreas","Incommensurately modulated structure of morpholinium tetrafluoroborate and configurational versus chemical entropies at the incommensurate and lock-in phase transitions.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","836","843","10.1107/S2052520617009398","","x-ray","0.71069","MoKα","","0.1651","0.0586","","","0.0682","0.0733","","","","3.9","3.9","2.73","","","","has coordinates","246101","2020-10-21","18:00:00",""
"2311763","8.131","0.00012","9.40719","0.00022","9.58445","0.00029","90","","90","","90","","733.11","0.03","160","","160","","","","","","","","","6","P n a m","-P 2c 2n","62","","","","- C4 H10 B F4 N O -","- C4 H10 B F4 N O -","- C16 H40 B4 F16 N4 O4 -","4","0.5","","Noohinejad, Leila; van Smaalen, Sander; Petříček, Václav; Schönleber, Andreas","Incommensurately modulated structure of morpholinium tetrafluoroborate and configurational versus chemical entropies at the incommensurate and lock-in phase transitions.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","836","843","10.1107/S2052520617009398","","x-ray","0.71069","MoKα","","0.0976","0.0495","","","0.0649","0.069","","","","3.14","3.14","2.44","","","","has coordinates","246101","2020-10-21","18:00:00",""
"2311764","6.0925","0.0005","26.145","0.002","12.1017","0.001","90","","99.3633","0.0017","90","","1902","0.3","100","0.1","100","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","GW5053","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.062","0.0433","","","0.1037","0.1126","","","","","","1.109","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311765","6.1262","0.0006","26.531","0.002","12.0982","0.0011","90","","99.5055","0.0016","90","","1939.4","0.3","200","0.1","200","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0694","0.0458","","","0.098","0.1089","","","","","","1.093","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311766","6.1343","0.0009","26.629","0.004","12.0933","0.0018","90","","99.514","0.003","90","","1948.3","0.5","220","0.1","220","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.114","0.0634","","","0.1602","0.1896","","","","","","1.06","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311767","6.1398","0.0008","26.721","0.004","12.0772","0.0017","90","","99.554","0.002","90","","1953.9","0.5","240","0.1","240","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.1096","0.0574","","","0.1428","0.168","","","","","","1.103","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311768","6.1457","0.0008","26.765","0.003","12.0716","0.0016","90","","99.654","0.002","90","","1957.5","0.4","250","0.1","250","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0856","0.0506","","","0.1111","0.1284","","","","","","1.051","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311769","10.1183","0.0018","27.015","0.005","7.1684","0.0013","90","","90","","90","","1959.5","0.6","260","0.1","260","0.1","","","","","","","","4","F m m 2","F 2 -2","42","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0575","0.0494","","","0.13","0.1369","","","","","","1.071","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311770","10.1464","0.0011","27.166","0.003","7.1898","0.0008","90","","90","","90","","1981.8","0.4","280","0.1","280","0.1","","","","","","","","4","F m m 2","F 2 -2","42","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0545","0.044","","","0.118","0.1275","","","","","","1.054","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311771","10.1732","0.0013","27.291","0.004","7.2049","0.0009","90","","90","","90","","2000.3","0.5","300","0.1","300","0.1","","","","","","","","4","F m m 2","F 2 -2","42","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0535","0.0434","","","0.1218","0.1315","","","","","","1.066","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311772","6.1425","0.0004","28.085","0.0018","12.1822","0.0008","90","","99.6957","0.0012","90","","2071.6","0.2","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Hexamethylenetetramine bis(4-methylbenzoic acid)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C88 H112 N16 O16 -","4","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0619","0.0471","","","0.1107","0.1205","","","","","","1.039","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311773","6.202","0.002","28.482","0.01","12.225","0.004","90","","100.276","0.007","90","","2124.9","1.2","250","0.1","250","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Hexamethylenetetramine bis(4-methylbenzoic acid)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C88 H112 N16 O16 -","4","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.1008","0.0647","","","0.1326","0.1506","","","","","","1.119","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311774","10.1948","0.0013","7.3566","0.0009","28.679","0.004","90","","90","","90","","2150.9","0.5","280","0.1","280","0.1","","","","","","","","4","C m c m","-C 2c 2","63","","Hexamethylenetetramine bis(4-methylbenzoic acid)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C88 H112 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.104","0.08","","","0.2232","0.2429","","","","","","1.109","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311775","10.1958","0.0013","7.3592","0.0009","28.718","0.004","90","","90","","90","","2154.8","0.5","290","0.1","290","0.1","","","","","","","","4","C m c m","-C 2c 2","63","","Hexamethylenetetramine bis(4-methylbenzoic acid)","","- C22 H28 N4 O4 -","- C22 H27 N4 O4 -","- C88 H108 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.1061","0.0791","","","0.2193","0.2421","","","","","","1.086","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311776","6.7327","0.0003","8.9894","0.0004","10.2191","0.0004","86.6588","0.0012","73.566","0.0012","86.5873","0.0013","591.62","0.04","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- Ba2 La2 O13 Si4 -","- Ba2 La2 O13 Si4 -","- Ba4 La4 O26 Si8 -","2","1","RM5005","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0216","0.0203","","","0.0501","0.0508","","","","","","1.172","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311777","6.7062","0.0003","8.9719","0.0004","10.1565","0.0005","86.6118","0.0016","73.5658","0.0015","86.4609","0.0016","584.45","0.05","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- Ba2 Ce2 O13 Si4 -","- Ba2 Ce2 O13 Si4 -","- Ba4 Ce4 O26 Si8 -","2","1","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0206","0.0185","","","0.0437","0.0445","","","","","","1.122","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311778","6.688","0.0003","8.953","0.0004","10.1324","0.0004","86.5023","0.0013","73.5481","0.0013","86.2929","0.0015","580.07","0.04","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- Ba2 O13 Pr2 Si4 -","- Ba2 O13 Pr2 Si4 -","- Ba4 O26 Pr4 Si8 -","2","1","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0222","0.0205","","","0.05","0.0507","","","","","","1.165","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311779","12.9961","0.0009","5.2355","0.0007","17.626","0.003","90","","104.148","0.018","90","","1162.9","0.3","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 O13 Si4 Sm2 -","- Ba2 O13 Si4 Sm2 -","- Ba8 O52 Si16 Sm8 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0509","0.049","","","0.1447","0.1464","","","","","","1.177","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311780","12.9545","0.0013","5.2311","0.0008","17.595","0.005","90","","104.23","0.02","90","","1155.8","0.4","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 Eu2 O13 Si4 -","- Ba2 Eu2 O13 Si4 -","- Ba8 Eu8 O52 Si16 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0485","0.0435","","","0.1149","0.1191","","","","","","1.111","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311781","12.8568","0.0005","5.2019","0.0002","17.5243","0.0007","90","","104.147","0.0015","90","","1136.48","0.08","298","2","302","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 O13 Si4 Tb2 -","- Ba2 O13 Si4 Tb2 -","- Ba8 O52 Si16 Tb8 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.02","0.017","","","0.0393","0.0485","","","","","","1.194","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311782","12.8478","0.0009","5.202","0.0006","17.525","0.003","90","","104.077","0.015","90","","1136.1","0.3","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 Dy2 O13 Si4 -","- Ba2 Dy2 O13 Si4 -","- Ba8 Dy8 O52 Si16 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0446","0.0431","","","0.1283","0.1304","","","","","","1.162","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311783","12.8127","0.0007","5.1934","0.0005","17.514","0.003","90","","103.971","0.012","90","","1130.9","0.2","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 Ho2 O13 Si4 -","- Ba2 Ho2 O13 Si4 -","- Ba8 Ho8 O52 Si16 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0366","0.0345","","","0.1004","0.1026","","","","","","1.13","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311784","5.476","0.004","7.166","0.006","8.958","0.008","108.138","0.018","102.03","0.02","92.742","0.019","324.3","0.5","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- Ba2 Er2 F2 O12 Si4 -","- Ba2 Er2 F2 O12 Si4 -","- Ba2 Er2 F2 O12 Si4 -","1","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0362","0.0352","","","0.0933","0.0944","","","","","","1.145","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311785","5.4609","0.0004","7.1258","0.0005","8.9379","0.0007","107.809","0.002","101.987","0.002","92.866","0.002","321.5","0.04","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","","","- Ba2 F2 O12 Si4 Tm2 -","- Ba2 F2 O12 Si4 Tm2 -","- Ba2 F2 O12 Si4 Tm2 -","1","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0228","0.0224","","","0.0623","0.0625","","","","","","1.141","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311786","5.4461","0.0003","7.1212","0.0003","8.9128","0.0004","107.798","0.0014","101.866","0.0014","92.9455","0.0014","319.66","0.03","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","","","- Ba2 F2 O12 Si4 Yb2 -","- Ba2 F2 O12 Si4 Yb2 -","- Ba2 F2 O12 Si4 Yb2 -","1","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0143","0.0141","","","0.0574","0.0575","","","","","","1.138","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311787","5.451","0.003","7.1227","0.0018","8.8937","0.0018","107.73","0.03","101.81","0.04","93.01","0.04","319.5","0.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- Ba2 F2 Lu2 O12 Si4 -","- Ba2 F2 Lu2 O12 Si4 -","- Ba2 F2 Lu2 O12 Si4 -","1","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0368","0.0359","","","0.0983","0.099","","","","","","1.066","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311788","26.785","0.003","8.2451","0.0016","26.824","0.003","90","","90","0.01","90","","5923.9","1.5","293","2","293","2","","","","","","","","5","P 1 2/m 1","-P 2y","10","","","","- F18 K36 O108 Sc18 Si36 -","- F18 K36 O108 Sc18 Si36 -","- F36 K72 O216 Sc36 Si72 -","2","0.5","","Hejny, C.; Bindi, L.","Low-temperature behaviour of K<sub>2</sub>Sc[Si<sub>2</sub>O<sub>6</sub>]F: determination of the lock-in phase and its relationships with fresnoite- and melilite-type compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","923","930","10.1107/S2052520617010241","","","0.71069","MoKα","","0.0327","0.0312","","","0.101","0.1011","","","","","","1.281","","","","has coordinates","246105","2020-10-21","18:00:00",""
"2311789","13.2748","0.0004","13.2748","0.0004","19.1521","0.0007","90","","90","","120","","2922.83","0.16","298","2","298","2","","","","","","","","2","P 63/m m c","-P 6c 2c","194","tren-SnS-1","","","- S28 Sn12 -","- S28 Sn12 -","- S28 Sn12 -","1","0.0416667","","Filsø, Mette Ø; Chaaban, Iman; Al Shehabi, Amer; Skibsted, Jørgen; Lock, Nina","The structure-directing amine changes everything: structures and optical properties of two-dimensional thiostannates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","931","940","10.1107/S2052520617010630","","","0.71073","MoKα","","0.0802","0.0584","","","0.2148","0.2266","","","","","","1.149","","","","has coordinates","246106","2020-10-21","18:00:00",""
"2311790","13.2299","0.0002","22.2673","0.0003","9.0772","0.0002","90","","90","","90","","2674.09","0.08","298","2","298","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","1AEP-SnS-1","","","- C14 H26 N4 S7 Sn3 -","- C14 H26 N4 S7 Sn3 -","- C56 H104 N16 S28 Sn12 -","4","1","","Filsø, Mette Ø; Chaaban, Iman; Al Shehabi, Amer; Skibsted, Jørgen; Lock, Nina","The structure-directing amine changes everything: structures and optical properties of two-dimensional thiostannates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","931","940","10.1107/S2052520617010630","","","0.71073","MoKα","","0.0826","0.0383","","","0.0499","0.0574","","","","","","0.958","","","","has coordinates,has disorder","246106","2020-10-21","18:00:00",""
"2311791","13.1724","0.0005","22.2035","0.0011","8.9383","0.0005","90","","90","","90","","2614.2","0.2","100","2","100","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","1AEP-SnS-1","","","- C14 H26 N4 S7 Sn3 -","- C14 H26 N4 S7 Sn3 -","- C56 H104 N16 S28 Sn12 -","4","1","","Filsø, Mette Ø; Chaaban, Iman; Al Shehabi, Amer; Skibsted, Jørgen; Lock, Nina","The structure-directing amine changes everything: structures and optical properties of two-dimensional thiostannates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","931","940","10.1107/S2052520617010630","","","0.71073","MoKα","","0.0388","0.0291","","","0.0432","0.0446","","","","","","1.086","","","","has coordinates,has disorder","246106","2020-10-21","18:00:00",""
"2311792","7.766","0.0016","8.759","0.004","11.306","0.002","108.67","0.04","83.41","0.03","126.64","0.02","581.7","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- Al3 Cu6 O30 S Sb -","- Al3 Cu6 O30 S Sb -","- Al3 Cu6 O30 S Sb -","1","0.5","","Mills, Stuart J.; Christy, Andrew G.; Favreau, Georges; Galea-Clolus, Valérie","Multidimensional structural variation in the cyanotrichite family of merotypes: camerolaite-3b-Fβar 1.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","950","955","10.1107/S2052520617010769","","","0.71091","synchrotron","","0.0955","0.0885","","","0.2595","0.2707","","","","","","1.073","","","","has coordinates","246107","2020-10-21","18:00:00",""
"2311793","7.0762","0.0009","25.964","0.0017","7.445","0.0007","90","","118.506","0.009","90","","1202","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","1a","","","- C10 H11 Cl2 Hg N O2 -","- C10 H11 Cl2 Hg N O2 -","- C40 H44 Cl8 Hg4 N4 O8 -","4","1","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0354","0.0292","","","0.0596","0.0619","","","","","","1.07","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311794","26.0002","0.0019","6.4821","0.001","16.196","0.0016","90","","127.176","0.001","90","","2174.9","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","1b","","","- C20 H22 Cl2 Hg N2 O4 -","- C20 H22 Cl2 Hg N2 O4 -","- C80 H88 Cl8 Hg4 N8 O16 -","4","0.5","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0224","0.0215","","","0.0499","0.0502","","","","","","1.071","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311795","6.8597","0.0005","13.9425","0.001","26.7054","0.0019","90","","90","","90","","2554.1","0.3","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","2a","","","- C10 H11 Br2 Hg N O2 -","- C10 H11 Br2 Hg N O2 -","- C80 H88 Br16 Hg8 N8 O16 -","8","1","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0419","0.0289","","","0.0471","0.0511","","","","","","1.08","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311796","26.6909","0.0015","6.5248","0.0004","16.07","0.0009","90","","126.946","0.001","90","","2236.7","0.2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","2b","","","- C20 H22 Br2 Hg N2 O4 -","- C20 H22 Br2 Hg N2 O4 -","- C80 H88 Br8 Hg4 N8 O16 -","4","0.5","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0227","0.0205","","","0.0446","0.0454","","","","","","1.057","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311797","7.0546","0.0014","14.2685","0.0016","27.4248","0.0019","90","","90","","90","","2760.5","0.7","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","3","","","- C10 H11 Hg I2 N O2 -","- C10 H11 Hg I2 N O2 -","- C80 H88 Hg8 I16 N8 O16 -","8","1","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0555","0.0436","","","0.094","0.0988","","","","","","1.089","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311798","16.7982","0.0018","24.3995","0.0019","13.9346","0.0015","90","","107.435","0.004","90","","5448.9","0.9","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C84 H80 Al2 Br8 Cl4 Hg4 N6 O17 -","- C84 H80 Al2 Br8 Cl4 Hg4 N6 O17 -","- C168 H160 Al4 Br16 Cl8 Hg8 N12 O34 -","2","0.5","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.1302","0.072","","","0.1863","0.2034","","","","","","1.072","","","","has coordinates,has disorder","246108","2020-10-21","18:00:00",""
"2311799","32.1651","0.0019","13.8294","0.0012","27.6145","0.0016","90","","124.917","0.003","90","","10072.3","1.3","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C69 H86 Al2 Cl2 Hg3 I6 N6 O23.18 -","- C69 H86 Al2 Cl2 Hg3 I6 N6 O23.178 -","- C276 H344 Al8 Cl8 Hg12 I24 N24 O92.712 -","4","0.5","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.082","0.0563","","","0.1574","0.1724","","","","","","1.024","","","","has coordinates,has disorder","288178","2023-12-08","09:50:42",""
"2311800","7.7759","0.0008","6.7421","0.0006","23.996","0.002","90","","95.224","0.006","90","","1252.8","0.2","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 N3 O5 -","- C12 H11 N3 O5 -","- C48 H44 N12 O20 -","4","1","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0519","0.0435","","","0.1182","0.1249","","","","","","1.056","","","","has coordinates","246110","2020-10-21","18:00:00",""
"2311801","10.0839","0.0015","5.0936","0.0008","23.335","0.003","90","","99.605","0.008","90","","1181.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 N3 O5 -","- C12 H11 N3 O5 -","- C48 H44 N12 O20 -","4","1","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0611","0.043","","","0.1202","0.1366","","","","","","1.085","","","","has coordinates","246110","2020-10-21","18:00:00",""
"2311802","5.0262","0.0003","25.2701","0.0011","9.7106","0.0005","90","","97.492","0.003","90","","1222.84","0.11","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 N3 O5 -","- C12 H11 N3 O5 -","- C48 H44 N12 O20 -","4","1","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0531","0.0448","","","0.1171","0.1226","","","","","","1.09","","","","has coordinates","246110","2020-10-21","18:00:00",""
"2311803","7.4159","0.0005","10.169","0.0007","11.0335","0.0008","70.471","0.003","76.142","0.003","78.253","0.004","754.4","0.09","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H15 N3 O5 -","- C15 H15 N3 O5 -","- C30 H30 N6 O10 -","2","1","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0424","0.0355","","","0.1001","0.1072","","","","","","1.038","","","","has coordinates","246110","2020-10-21","18:00:00",""
"2311804","7.6458","0.0009","9.9985","0.0011","18.027","0.002","103.727","0.005","92.711","0.006","91.656","0.005","1336.1","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H13 N3 O4 S -","- C12 H13 N3 O4 S -","- C48 H52 N12 O16 S4 -","4","2","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0865","0.0487","","","0.1365","0.1629","","","","","","1.05","","","","has coordinates,has disorder","246110","2020-10-21","18:00:00",""
"2311805","17.283","0.003","5.7371","0.0008","18.561","0.003","90","","108.274","0.004","90","","1747.6","0.5","291","2","291","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H26 N2 O9 -","- C14 H26 N2 O9 -","- C56 H104 N8 O36 -","4","1","","Mora, Asiloé J; Belandria, Lusbely M.; Delgado, Gerzon E.; Seijas, Luis E.; Lunar, Angel; Almeida, Rafael","Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","968","980","10.1107/S2052520617011775","","","0.7107","MoKα","","0.1068","0.062","","","0.1424","0.164","","","","","","1.074","","","","has coordinates,has disorder","246111","2020-10-21","18:00:00",""
"2312041","7.0784","0.0003","13.3979","0.0005","22.009","0.0012","90","","98.359","0.005","90","","2065.07","0.16","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H18 Ba O16 -","- C18 H18 Ba O16 -","- C72 H72 Ba4 O64 -","4","1","BM5151","Safari, Manije; Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan","Efficient modulation of a barium metal-organic framework using amino acids.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","2","114","121","10.1107/S2052520623001105","","","0.71073","MoKα","","0.0863","0.0456","","","0.0828","0.0932","","","","","","1.001","","","","has coordinates,has Fobs","282414","2023-04-05","15:27:42",""
"2312042","7.2781","0.0003","13.4581","0.0004","22.4129","0.0006","90","","90","","90","","2195.33","0.13","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C18 H18 Ba O16 -","- C18 H18 Ba O16 -","- C72 H72 Ba4 O64 -","4","1","","Safari, Manije; Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan","Efficient modulation of a barium metal-organic framework using amino acids.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","2","114","121","10.1107/S2052520623001105","","","0.71073","MoKα","","0.0733","0.0613","","","0.1256","0.1322","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","282414","2023-04-05","15:27:42",""
"2312082","5.2542","0.0001","5.2542","0.0001","12.6308","0.0003","90","","90","","120","","301.978","0.011","293","2","293","2","","","","","","","","5","P 6/m m m","-P 6 2","191","","","","- As4 Cl2 H10 N2 O7 -","- As4 Cl2 H10.0012 N2.0002 O7.0002 -","- As4 Cl2 H10.0012 N2.0002 O7.0002 -","1","0.0416667","XK5099","Wrześniewska, Weronika; Paluch, Piotr; Guńka, Piotr A","Arsenic(III) oxide intercalate with ammonium chloride: crystal structure revision and thermal characterization.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","207","212","10.1107/S2052520623003086","","x-ray","0.71073","MoKα","","0.0164","0.0157","","","0.042","0.0424","","","","","","1.231","","","","has coordinates,has disorder,has Fobs","284364","2023-06-06","05:27:23",""
"2312108","46.689","0.004","12.2502","0.0006","8.2435","0.0004","90","","90","","90","","4714.9","0.5","130","0.1","130","0.1","","","","","","","","5","F d d 2","F 2 -2d","43","","5-dimethylaminomethylidene-4-(2-hydroxyphenyl)amino-1,3-thiazol-2(5H)-one","","- C12 H13 N3 O2 S -","- C12 H13 N3 O2 S -","- C192 H208 N48 O32 S16 -","16","1","","Pyrih, Andrii; Łapiński, Andrzej; Zięba, Sylwia; Mizera, Adam; Lesyk, Roman; Jaskolski, Mariusz; Gzella, Andrzej K.","Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)amino-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","220","232","10.1107/S2052520623003852","","","1.54184","CuKα","","0.0298","0.0279","","","0.0684","0.07","","","","","","1.059","","","","has coordinates,has Fobs","284365","2023-06-06","05:27:45",""
"2312109","20.7594","0.0003","11.8833","0.0002","13.3407","0.0002","90","","104.534","0.002","90","","3185.7","0.09","130","0.1","130","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-dimethylaminomethylidene-4-(3-hydroxyphenyl)amino-1,3-thiazol-2(5H)-one dimethylformamide solvate","","- C15 H20 N4 O3 S -","- C15 H20 N4 O3 S -","- C120 H160 N32 O24 S8 -","8","2","","Pyrih, Andrii; Łapiński, Andrzej; Zięba, Sylwia; Mizera, Adam; Lesyk, Roman; Jaskolski, Mariusz; Gzella, Andrzej K.","Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)amino-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","220","232","10.1107/S2052520623003852","","","1.54184","CuKα","","0.0497","0.0415","","","0.1213","0.1271","","","","","","1.052","","","","has coordinates,has Fobs","284365","2023-06-06","05:27:57",""
"2312110","13.163","0.0002","17.0311","0.0003","7.3212","0.0001","90","","99.213","0.002","90","","1620.1","0.04","130","0.1","130","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-dimethylaminomethylidene-4-(4-hydroxyphenyl)amino-1,3-thiazol-2(5H)-one dimethylformamide solvate","","- C15 H20 N4 O3 S -","- C15 H20 N4 O3 S -","- C60 H80 N16 O12 S4 -","4","1","","Pyrih, Andrii; Łapiński, Andrzej; Zięba, Sylwia; Mizera, Adam; Lesyk, Roman; Jaskolski, Mariusz; Gzella, Andrzej K.","Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)amino-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","220","232","10.1107/S2052520623003852","","","1.54184","CuKα","","0.0348","0.0324","","","0.0848","0.0872","","","","","","1.066","","","","has coordinates,has Fobs","284365","2023-06-06","05:28:11",""
"2312118","22.151","0.002","24.498","0.002","25.108","0.002","114.23","0.02","101.09","0.02","95.4","0.02","11963","3","80","2","80","2","","","","","","","","4","P 1","P 1","1","","","","- C18 H16 O Si -","- C18 H16 O Si -","- C576 H512 O32 Si32 -","32","32","XK5098","Krawczyk, Monika K.","Unusual flash cooling-induced phase in a crystal of triphenylsilanol.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","245","251","10.1107/S2052520623004006","","","1.54184","CuKα","","0.042","0.0401","","","0.1127","0.1139","","","","","","1.059","","","","has coordinates,has Fobs","284366","2023-06-06","05:29:50",""
"2312119","22.178","0.002","24.504","0.002","25.106","0.002","114.21","0.02","101.16","0.02","95.37","0.02","11978","3","100","2","100","2","","","","","","","","4","P 1","P 1","1","","","","- C18 H16 O Si -","- C18 H16 O Si -","- C576 H512 O32 Si32 -","32","32","XK5098","Krawczyk, Monika K.","Unusual flash cooling-induced phase in a crystal of triphenylsilanol.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","245","251","10.1107/S2052520623004006","","","1.54184","CuKα","","0.0686","0.0656","","","0.1881","0.191","","","","","","1.021","","","","has coordinates,has Fobs","284366","2023-06-06","05:29:50",""
"2312120","22.151","0.002","24.498","0.002","25.108","0.002","114.23","0.02","101.09","0.02","95.4","0.02","11963","3","80","2","80","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H16 O Si -","- C18 H16 O Si -","- C576 H512 O32 Si32 -","32","16","XK5098","Krawczyk, Monika K.","Unusual flash cooling-induced phase in a crystal of triphenylsilanol.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","245","251","10.1107/S2052520623004006","","","1.54184","CuKα","","0.1208","0.119","","","0.2516","0.2521","","","","","","1.223","","","","has coordinates,has disorder,has Fobs","284366","2023-06-06","05:29:50",""
"2312121","22.178","0.002","24.504","0.002","25.106","0.002","114.21","0.02","101.16","0.02","95.37","0.02","11978","3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H16 O Si -","- C18 H16 O Si -","- C576 H512 O32 Si32 -","32","16","XK5098","Krawczyk, Monika K.","Unusual flash cooling-induced phase in a crystal of triphenylsilanol.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","245","251","10.1107/S2052520623004006","","","1.54184","CuKα","","0.1385","0.1357","","","0.2879","0.2888","","","","","","1.21","","","","has coordinates,has disorder,has Fobs","284366","2023-06-06","05:29:50",""
"2312122","15.025","0.002","19.506","0.002","23.021","0.002","107.96","0.02","102.68","0.02","101.48","0.02","5997.5","1.8","80","2","80","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H16 O Si -","- C18 H16 O Si -","- C288 H256 O16 Si16 -","16","8","XK5098","Krawczyk, Monika K.","Unusual flash cooling-induced phase in a crystal of triphenylsilanol.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","245","251","10.1107/S2052520623004006","","","1.54184","CuKα","","0.0584","0.0554","","","0.1553","0.1576","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","284366","2023-06-06","05:29:50",""
"2312123","15.025","0.002","19.506","0.002","23.021","0.002","107.96","0.02","102.68","0.02","101.48","0.02","5997.5","1.8","80","2","80","2","","","","","","","","4","P 1","P 1","1","","","","- C18 H16 O Si -","- C18 H16 O Si -","- C288 H256 O16 Si16 -","16","16","XK5098","Krawczyk, Monika K.","Unusual flash cooling-induced phase in a crystal of triphenylsilanol.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","245","251","10.1107/S2052520623004006","","","1.54184","CuKα","","0.0525","0.0483","","","0.1383","0.1428","","","","","","1.118","","","","has coordinates,has disorder,has Fobs","284366","2023-06-06","05:29:50",""
"2312124","15.094","0.004","19.62","0.005","23.111","0.006","108.1","0.03","102.99","0.03","101.29","0.03","6073","3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H16 O Si -","- C18 H16 O Si -","- C288 H256 O16 Si16 -","16","8","XK5098","Krawczyk, Monika K.","Unusual flash cooling-induced phase in a crystal of triphenylsilanol.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","3","245","251","10.1107/S2052520623004006","","","0.71073","MoKα","","0.0906","0.0548","","","0.1238","0.1432","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","284366","2023-06-06","05:29:50",""
"2312137","5.0151","0.0005","5.0151","0.0005","8.1086","0.0009","90","","90","","120","","176.62","0.03","296","2","293","2","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Co Ga Mg -","- Co Ga0.99995 Mg -","- Co4 Ga3.9998 Mg4 -","4","0.166667","","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Ciesielski, Wojciech; Rozdzynska-Kielbik, Beata; Indris, Sylvio; Ehrenberg, Helmut","A new ternary derivative of the Laves phases in the Mg-Co-Ga system.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623004511","","","0.71073","MoKα","","0.0264","0.0254","","","0.0642","0.0644","","","","","","1.274","","","","has coordinates,has Fobs","284807","2023-07-05","02:05:33",""
"2312138","4.9868","0.0009","25.959","0.004","8.0508","0.0011","90","","90","","90","","1042.2","0.3","293","2","293","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Co Ga0.52 Mg0.74 -","- Co Ga0.515 Mg0.735 -","- Co32 Ga16.48 Mg23.52 -","32","2","","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Ciesielski, Wojciech; Rozdzynska-Kielbik, Beata; Indris, Sylvio; Ehrenberg, Helmut","A new ternary derivative of the Laves phases in the Mg-Co-Ga system.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623004511","","","0.71073","MoKα","","0.0786","0.0338","","","0.0622","0.0886","","","","","","0.903","","","","has coordinates,has Fobs","284807","2023-07-05","02:05:34",""
"2312139","4.9296","0.0002","4.9296","0.0002","12.0744","0.0007","90","","90","","120","","254.11","0.02","293","2","293","2","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Co Ga0.15 Mg0.49 -","- Co1.00336 Ga0.149673 Mg0.489164 -","- Co11.037 Ga1.6464 Mg5.3808 -","11","0.305556","","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Ciesielski, Wojciech; Rozdzynska-Kielbik, Beata; Indris, Sylvio; Ehrenberg, Helmut","A new ternary derivative of the Laves phases in the Mg-Co-Ga system.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623004511","","","0.71073","MoKα","","0.0338","0.0295","","","0.0791","0.0856","","","","","","1.178","","","","has coordinates,has Fobs","284807","2023-07-05","02:05:34",""
"2312140","8.1882","0.0003","27.2641","0.0007","22.8679","0.0007","90","","90.283","0.003","90","","5105.1","0.3","298","","298","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- Ag2.8 Cu0.2 Pb9.77 S28 Sb11.23 -","- Ag2.803 Cu0.198 Pb9.772 S28 Sb11.228 -","- Ag11.212 Cu0.792 Pb39.088 S112 Sb44.912 -","4","1","RA5131","Stöger, Berthold; Göb, Christian; Topa, Dan","A fresh view on the structure and twinning of owyheeite, a rod-polytype and twofold superstructure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623004523","","x-ray","0.71073","MoKα","","0.1009","0.0655","","","0.1324","0.1464","","","","","","1.022","","","","has coordinates,has Fobs","284808","2023-07-05","02:06:43",""
"2312141","12.0351","0.0004","15.1265","0.0005","10.5562","0.0004","90","","90","","90","","1921.75","0.12","296","2","296","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C4 H4.36 Fe K2 O10.18 -","- C4 Fe K2 O10.1795 -","- C32 Fe8 K16 O81.436 -","8","2","RA5129","Amanchar, Sara; Schweitzer, Thierry; Mazet, Thomas; Malaman, Bernard; Diop, Leopold V. B.; Francois, Michel","Structure of the new iron(II) oxalate potassium salt K<sub>2</sub>Fe[(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·0.18H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623004602","","","0.71073","MoKα","","0.0476","0.0366","","","0.0922","0.1004","","","","","","1.082","","","","has coordinates,has Fobs","284809","2023-07-05","02:07:23",""
"2312142","5.1335","0.0001","7.2734","0.0001","9.1031","0.0001","107.952","0.001","105.18","0.001","92.139","0.001","309.472","0.009","121","2","121","2","","","","","","","","4","P -1","-P 1","2","","bis-(hydrogenmaleate)tetraaquanickel(II)","","- C8 H14 Ni O12 -","- C8 H14 Ni0.5 O12 -","- C8 H14 Ni0.5 O12 -","1","0.5","","Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","Experimental charge density and topological analysis of tetraaquabis(hydrogenmaleato)nickel(II): a comparison with Hirshfeld atom refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623004377","","","0.71073","MoKα","","0.021","0.016","","","","0.017","","","","","","0.93","","","","has coordinates,has Fobs","284810","2023-07-05","02:08:24",""
"2312143","12.0206","0.0003","5.09502","0.0001","10.8527","0.0003","90","","107.01","0.003","90","","635.6","0.03","293","2","293","2","","","","","","","","12","P 1 21 1","P 2yb","4","","","","- C0.1 H1.92 Al2.14 Ca2.48 K0.49 Mg0.04 Na0.21 O15.62 P0.2 S0.7 Si2.86 Sr0.06 -","- Al2 Ca2.693 K0.281 Na0.247 O15.616 S0.897 Si3 Sr0.06 -","- Al4 Ca5.386 K0.562 Na0.494 O31.232 S1.794 Si6 Sr0.12 -","2","1","","Zubkova, Natalia V.; Chukanov, Nikita V.; Varlamov, Dmitry A.; Vigasina, Marina F.; Pekov, Igor V.; Ksenofontov, Dmitry A.; Pushcharovsky, Dmitry Yu","New data on the crystal chemistry of the natural two-layer aluminosilicates latiumite and tuscanite.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623004638","","","0.71073","MoKα","","0.0192","0.0189","","","0.0508","0.051","","","","","","1.061","","","","has coordinates,has Fobs","284811","2023-07-05","02:09:32",""
"2312144","23.9846","0.0009","5.09694","0.00015","10.8504","0.0004","90","","107.032","0.004","90","","1268.26","0.08","293","2","293","2","","","","","","","","12","P 1 21/a 1","-P 2yab","14","","","","- C0.14 H4.04 Al4.2 Ca4.94 K0.9 Mg0.08 Na0.45 O31.4 P0.33 S1.53 Si5.8 Sr0.09 -","- Al4 Ca5.384 K0.454 Na0.526 O31.404 S1.858 Si6 Sr0.09 -","- Al8 Ca10.768 K0.908 Na1.052 O62.808 S3.716 Si12 Sr0.18 -","2","0.5","","Zubkova, Natalia V.; Chukanov, Nikita V.; Varlamov, Dmitry A.; Vigasina, Marina F.; Pekov, Igor V.; Ksenofontov, Dmitry A.; Pushcharovsky, Dmitry Yu","New data on the crystal chemistry of the natural two-layer aluminosilicates latiumite and tuscanite.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623004638","","","0.71073","MoKα","","0.042","0.0309","","","0.0648","0.0691","","","","","","1.025","","","","has coordinates,has Fobs","284811","2023-07-05","02:09:32",""
"2312151","5.9138","0.0002","9.8318","0.0004","10.8908","0.0004","73.154","0.004","76.691","0.003","87.551","0.003","589.58","0.04","100","5","100.15","","","","","","","","","6","P -1","-P 1","2","","","","- C3 H16 Cl4 Mn N2 O2 -","- C3 H16 Cl4 Mn N2 O2 -","- C6 H32 Cl8 Mn2 N4 O4 -","2","1","","Abdel-Aal, Seham K; Souhassou, Mohamed; Durand, Pierrick; Lecomte, Claude; Abdel-Rahman, Ahmed S; Claiser, Nicolas","Synthesis, crystal structure and phase transitions of novel hybrid perovskite: bis(1,2-diaminopropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623005309","","","0.71073","MoKα","","0.0532","0.0331","","","0.0637","0.0737","","","","","","0.9956","","","","has coordinates,has Fobs","285080","2023-07-07","01:47:49",""
"2312152","8.8811","0.0001","8.8811","0.0001","9.2057","0.0001","90","","90","","120","","628.812","0.012","293","","293","","","","","","","","","2","P -3 1 c","-P 3 2c","163","","","","- Y Zn5.217 -","- Y Zn5.21733 -","- Y6 Zn31.304 -","6","0.5","","Fredrickson, Rie T.; Fredrickson, Daniel C.","As predicted and more: modulated channel occupation in YZn<sub>5+x</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","4","","","10.1107/S2052520623005292","","x-ray","0.71073","MoKα","","0.056","0.0272","","","0.0788","0.0876","","","","1.94","1.94","1.53","","","","has coordinates,has Fobs","285139","2023-07-11","01:52:09",""
"2312165","12.3334","0.0002","14.6776","0.0002","18.2772","0.0002","90","","90","","90","","3308.62","0.08","293","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","NE5010","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.094","0.0643","","","0.118","0.1293","","","","","","1.11","","","","has coordinates,has Fobs","286839","2023-10-06","23:58:07",""
"2312166","12.9662","0.0008","15.3404","0.0009","17.5869","0.0008","90","","90","","90","","3498.2","0.3","293","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2757","0.1137","","","0.1938","0.2535","","","","","","1.124","","","","has coordinates,has Fobs","286839","2023-10-06","23:58:08",""
"2312167","17.3333","0.0002","12.4822","0.0001","17.2401","0.0002","90","","115.745","0.0015","90","","3359.77","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0442","0.0391","","","0.1125","0.1174","","","","","","1.049","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312168","17.2809","0.0002","12.4718","0.0001","17.2385","0.0002","90","","115.779","0.0014","90","","3345.55","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0421","0.0375","","","0.1088","0.1133","","","","","","1.052","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312169","17.3653","0.0002","12.3005","0.0001","16.9681","0.0001","90","","115.771","0.001","90","","3263.92","0.06","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0419","0.0387","","","0.1097","0.1126","","","","","","1.071","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312170","17.3421","0.0001","12.2466","0.0001","16.9062","0.0001","90","","115.859","0.0009","90","","3231.05","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0334","0.0315","","","0.0917","0.0932","","","","","","1.067","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312171","17.3504","0.0001","12.2463","0.0001","16.9059","0.0001","90","","115.859","0.0009","90","","3232.44","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0346","0.0328","","","0.0943","0.096","","","","","","1.058","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312172","17.2304","0.0002","12.4328","0.0001","17.1722","0.0002","90","","115.784","0.0012","90","","3312.42","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.044","0.0395","","","0.1113","0.1157","","","","","","1.063","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312173","17.3439","0.0002","12.3191","0.0001","16.992","0.0002","90","","115.756","0.0011","90","","3269.84","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0445","0.041","","","0.1156","0.119","","","","","","1.067","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312174","17.3955","0.0001","12.2561","0.0001","16.9145","0.0001","90","","115.834","0.0009","90","","3245.8","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0354","0.0332","","","0.0953","0.0972","","","","","","1.058","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312175","17.2586","0.0001","12.253","0.0001","16.9153","0.0002","90","","115.851","0.001","90","","3219.12","0.06","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0328","0.0313","","","0.0891","0.0903","","","","","","1.048","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312176","17.3888","0.0001","12.2512","0.0001","16.9092","0.0001","90","","115.844","0.0009","90","","3241.96","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0354","0.0332","","","0.0968","0.0993","","","","","","1.074","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312177","17.2972","0.0002","12.4754","0.0001","17.2406","0.0002","90","","115.77","0.0014","90","","3350.34","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0433","0.0383","","","0.1099","0.1145","","","","","","1.042","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312178","17.1815","0.0002","12.2587","0.0001","16.9189","0.0002","90","","115.825","0.0012","90","","3207.62","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0346","0.033","","","0.095","0.0963","","","","","","1.067","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312179","17.3163","0.0001","12.2478","0.0001","16.9086","0.0001","90","","115.86","0.001","90","","3226.99","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0329","0.0312","","","0.0893","0.0907","","","","","","1.064","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312180","17.3965","0.0001","12.2641","0.0001","16.9234","0.0001","90","","115.816","0.0009","90","","3250.29","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.037","0.0346","","","0.0981","0.1003","","","","","","1.061","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312181","17.3581","0.0001","12.2465","0.0001","16.9054","0.0001","90","","115.858","0.0009","90","","3233.88","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0346","0.0326","","","0.0944","0.0961","","","","","","1.076","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312182","17.3886","0.0001","12.2774","0.0001","16.9394","0.0001","90","","115.797","0.001","90","","3255.95","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0387","0.0362","","","0.1034","0.1056","","","","","","1.067","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312183","17.2381","0.0002","12.2553","0.0001","16.9184","0.0002","90","","115.847","0.0011","90","","3216.6","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0333","0.0317","","","0.09","0.0913","","","","","","1.054","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312184","17.3122","0.0002","12.3466","0.0001","17.0296","0.0002","90","","115.747","0.0011","90","","3278.65","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0452","0.0413","","","0.1174","0.1216","","","","","","1.055","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312185","17.2746","0.0002","12.3794","0.0001","17.0784","0.0002","90","","115.751","0.0012","90","","3289.5","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0449","0.0409","","","0.1159","0.1199","","","","","","1.058","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312186","17.2408","0.0002","12.4576","0.0001","17.221","0.0002","90","","115.797","0.0013","90","","3330.11","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0423","0.038","","","0.1068","0.1109","","","","","","1.053","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312187","17.3927","0.0001","12.2534","0.0001","16.9115","0.0001","90","","115.838","0.0009","90","","3243.85","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0352","0.0331","","","0.095","0.0968","","","","","","1.06","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312188","17.1496","0.0002","12.2625","0.0001","16.9243","0.0002","90","","115.814","0.0016","90","","3203.98","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.038","0.0366","","","0.1042","0.1056","","","","","","1.05","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312189","17.1594","0.0002","12.2611","0.0001","16.9226","0.0002","90","","115.815","0.0015","90","","3205.08","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.037","0.0354","","","0.1016","0.1032","","","","","","1.05","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312190","17.2011","0.0002","12.2556","0.0001","16.9151","0.0002","90","","115.829","0.0011","90","","3209.63","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0341","0.0326","","","0.0939","0.0951","","","","","","1.06","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312191","17.273","0.0002","12.47","0.0001","17.2369","0.0002","90","","115.783","0.0014","90","","3343.11","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0422","0.0374","","","0.108","0.1126","","","","","","1.052","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312192","17.2178","0.0002","12.2577","0.0001","16.921","0.0002","90","","115.841","0.0011","90","","3214.1","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0337","0.0321","","","0.091","0.0923","","","","","","1.053","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312193","17.3784","0.0001","12.2483","0.0001","16.9066","0.0001","90","","115.852","0.0009","90","","3238.54","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0352","0.0334","","","0.094","0.0957","","","","","","1.06","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312194","17.2891","0.0002","12.4738","0.0001","17.2395","0.0002","90","","115.775","0.0014","90","","3347.99","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0424","0.0376","","","0.1095","0.1142","","","","","","1.054","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312195","17.3421","0.0002","12.4836","0.0001","17.2399","0.0002","90","","115.74","0.0015","90","","3361.97","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0448","0.0393","","","0.1137","0.1192","","","","","","1.046","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312196","17.2974","0.0001","12.2491","0.0001","16.9106","0.0001","90","","115.858","0.001","90","","3224.24","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0332","0.0316","","","0.0912","0.0926","","","","","","1.059","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312197","17.2586","0.0002","12.4659","0.0001","17.2321","0.0002","90","","115.79","0.0013","90","","3338.1","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0425","0.0381","","","0.1089","0.113","","","","","","1.056","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312198","17.3059","0.0002","12.4774","0.0001","17.241","0.0002","90","","115.765","0.0014","90","","3352.78","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0428","0.038","","","0.1106","0.115","","","","","","1.052","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312199","17.2485","0.0001","12.2541","0.0001","16.9168","0.0002","90","","115.85","0.0011","90","","3217.84","0.06","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0328","0.0312","","","0.0887","0.09","","","","","","1.053","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312200","17.2784","0.0001","12.2509","0.0001","16.913","0.0001","90","","115.856","0.001","90","","3221.68","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0327","0.0311","","","0.0888","0.0901","","","","","","1.048","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312201","17.2356","0.0002","12.422","0.0001","17.1521","0.0002","90","","115.776","0.0012","90","","3306.89","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0432","0.0392","","","0.1125","0.1163","","","","","","1.061","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312202","17.246","0.0002","12.4606","0.0001","17.2256","0.0002","90","","115.796","0.0013","90","","3332.84","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0423","0.0381","","","0.1074","0.1111","","","","","","1.051","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312203","17.2298","0.0002","12.446","0.0001","17.1989","0.0002","90","","115.795","0.0012","90","","3320.68","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0433","0.0391","","","0.1101","0.1138","","","","","","1.065","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312204","17.1908","0.0002","12.2568","0.0001","16.9166","0.0002","90","","115.826","0.0011","90","","3208.39","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0341","0.0324","","","0.0937","0.0951","","","","","","1.056","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312205","17.2287","0.0002","12.4404","0.0001","17.1874","0.0002","90","","115.791","0.0012","90","","3316.86","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0431","0.0389","","","0.1095","0.1133","","","","","","1.062","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312206","17.3069","0.0001","12.2483","0.0001","16.9094","0.0001","90","","115.859","0.001","90","","3225.54","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0332","0.0315","","","0.0902","0.0916","","","","","","1.063","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312207","17.3242","0.0002","12.4805","0.0001","17.2409","0.0002","90","","115.753","0.0015","90","","3357.49","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0436","0.0382","","","0.1106","0.116","","","","","","1.045","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312208","17.3655","0.0001","12.247","0.0001","16.9055","0.0001","90","","115.856","0.0009","90","","3235.45","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0347","0.0328","","","0.0934","0.095","","","","","","1.057","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312209","17.1718","0.0002","12.26","0.0001","16.9206","0.0002","90","","115.822","0.0012","90","","3206.54","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0346","0.0331","","","0.0942","0.0955","","","","","","1.059","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312210","17.252","0.0002","12.4633","0.0001","17.2293","0.0002","90","","115.794","0.0013","90","","3335.49","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0423","0.0379","","","0.1081","0.1123","","","","","","1.049","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312211","17.3147","0.0002","12.4789","0.0001","17.2407","0.0002","90","","115.757","0.0014","90","","3355.05","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0432","0.0381","","","0.1108","0.1156","","","","","","1.052","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312212","17.2283","0.0002","12.2566","0.0001","16.9197","0.0002","90","","115.845","0.0011","90","","3215.41","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0332","0.0316","","","0.09","0.0913","","","","","","1.061","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312213","17.384","0.0001","12.2496","0.0001","16.9077","0.0001","90","","115.848","0.0009","90","","3240.23","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0359","0.0339","","","0.0965","0.0983","","","","","","1.057","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312214","17.2483","0.0002","12.406","0.0001","17.1227","0.0002","90","","115.766","0.0012","90","","3299.66","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.043","0.0392","","","0.1122","0.1159","","","","","","1.053","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312215","17.2322","0.0002","12.4508","0.0001","17.208","0.0002","90","","115.796","0.0013","90","","3324.15","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0424","0.0382","","","0.1075","0.1113","","","","","","1.059","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312216","17.3723","0.0001","12.2473","0.0001","16.9059","0.0001","90","","115.855","0.0009","90","","3236.9","0.04","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0353","0.0335","","","0.094","0.0956","","","","","","1.058","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312217","17.2362","0.0002","12.4545","0.0001","17.2151","0.0002","90","","115.797","0.0013","90","","3327.24","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0428","0.0386","","","0.1083","0.1123","","","","","","1.052","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312218","17.2684","0.0001","12.252","0.0001","16.9141","0.0002","90","","115.853","0.001","90","","3220.39","0.06","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0324","0.0308","","","0.0875","0.0888","","","","","","1.044","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312219","17.2658","0.0002","12.468","0.0001","17.235","0.0002","90","","115.787","0.0014","90","","3340.71","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0424","0.0378","","","0.1084","0.1132","","","","","","1.048","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312220","17.2881","0.0001","12.2499","0.0001","16.9117","0.0002","90","","115.858","0.001","90","","3222.91","0.06","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0328","0.031","","","0.0891","0.0906","","","","","","1.058","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312221","17.3795","0.0001","12.2872","0.0001","16.9515","0.0001","90","","115.785","0.001","90","","3259.5","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.63582","Synchrotron","","0.0399","0.0368","","","0.104","0.1069","","","","","","1.062","","","","has coordinates,has disorder","286839","2023-10-06","23:58:08",""
"2312222","12.9526","0.0005","15.1884","0.0006","17.6032","0.0006","90","","90","","90","","3463.1","0.2","293","2","295","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2285","0.1033","","","0.1492","0.187","","","","","","1.15","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312223","12.3465","0.0002","14.7297","0.0002","18.2561","0.0002","90","","90","","90","","3320.06","0.08","120","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1056","0.0728","","","0.1305","0.142","","","","","","1.149","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312224","12.9265","0.0004","15.0011","0.0004","17.6167","0.0004","90","","90","","90","","3416.08","0.16","215","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1837","0.1069","","","0.1497","0.1728","","","","","","1.205","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312225","12.3334","0.0002","14.6776","0.0002","18.2772","0.0002","90","","90","","90","","3308.62","0.08","85","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.094","0.0643","","","0.118","0.1293","","","","","","1.11","","","","has coordinates,has Fobs","286839","2023-10-06","23:58:08",""
"2312226","12.9195","0.0003","14.9581","0.0004","17.6206","0.0004","90","","90","","90","","3405.2","0.14","195","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1741","0.1079","","","0.1559","0.1765","","","","","","1.222","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312227","12.9579","0.0005","15.244","0.0006","17.5986","0.0006","90","","90","","90","","3476.3","0.2","315","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2477","0.1134","","","0.1591","0.1996","","","","","","1.164","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312228","12.3375","0.0002","14.6932","0.0002","18.2706","0.0002","90","","90","","90","","3312.05","0.08","95","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.0968","0.0679","","","0.1232","0.1345","","","","","","1.118","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312229","12.9162","0.0003","14.9373","0.0004","17.622","0.0004","90","","90","","90","","3399.87","0.14","185","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1677","0.1036","","","0.1553","0.1765","","","","","","1.197","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312230","12.9231","0.0003","14.98","0.0004","17.6199","0.0004","90","","90","","90","","3411","0.14","205","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1786","0.109","","","0.1478","0.1686","","","","","","1.206","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312231","12.3677","0.0002","14.816","0.0003","18.2223","0.0003","90","","90","","90","","3339.05","0.1","165","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1408","0.0945","","","0.1491","0.164","","","","","","1.222","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312232","12.3441","0.0002","14.7212","0.0002","18.2597","0.0002","90","","90","","90","","3318.15","0.08","115","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1056","0.0732","","","0.1312","0.1426","","","","","","1.163","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312233","12.3623","0.0002","14.7965","0.0003","18.23","0.0003","90","","90","","90","","3334.61","0.1","155","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1327","0.0887","","","0.1403","0.1549","","","","","","1.206","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312234","12.9388","0.0004","15.0788","0.0005","17.6121","0.0005","90","","90","","90","","3436.15","0.18","250","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1931","0.0995","","","0.1535","0.1839","","","","","","1.145","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312235","12.9641","0.0007","15.3324","0.0008","17.5888","0.0007","90","","90","","90","","3496.1","0.3","345","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2776","0.1206","","","0.1679","0.2162","","","","","","1.162","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312236","12.3384","0.0002","14.6989","0.0002","18.2686","0.0002","90","","90","","90","","3313.21","0.08","100","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.0994","0.0691","","","0.1246","0.1355","","","","","","1.129","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312237","12.9419","0.0005","15.1124","0.0005","17.608","0.0005","90","","90","","90","","3443.8","0.2","265","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2039","0.0973","","","0.1495","0.1843","","","","","","1.141","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312238","12.9212","0.0003","14.9706","0.0004","17.6196","0.0004","90","","90","","90","","3408.3","0.14","200","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1753","0.1085","","","0.1485","0.1685","","","","","","1.223","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312239","12.3733","0.0003","14.8371","0.0003","18.2128","0.0004","90","","90","","90","","3343.58","0.13","175","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1464","0.0931","","","0.1463","0.1631","","","","","","1.214","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312240","12.3481","0.0002","14.7388","0.0002","18.2524","0.0003","90","","90","","90","","3321.87","0.09","125","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1101","0.0754","","","0.1344","0.1466","","","","","","1.154","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312241","12.3551","0.0002","14.7667","0.0003","18.2415","0.0003","90","","90","","90","","3328.05","0.1","140","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1148","0.0751","","","0.1327","0.1466","","","","","","1.156","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312242","12.9473","0.0005","15.1502","0.0006","17.6044","0.0005","90","","90","","90","","3453.2","0.2","280","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2137","0.1014","","","0.1557","0.1912","","","","","","1.157","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312243","12.34","0.0002","14.7047","0.0002","18.2655","0.0002","90","","90","","90","","3314.38","0.08","105","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1006","0.0689","","","0.124","0.1356","","","","","","1.13","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312244","12.9347","0.0004","15.056","0.0005","17.6127","0.0004","90","","90","","90","","3429.98","0.17","240","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1831","0.0942","","","0.1419","0.1687","","","","","","1.131","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312245","12.9442","0.0004","15.1256","0.0005","17.6073","0.0005","90","","90","","90","","3447.31","0.18","270","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2064","0.0998","","","0.1559","0.1907","","","","","","1.148","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312246","12.9305","0.0004","15.0243","0.0004","17.6168","0.0004","90","","90","","90","","3422.45","0.16","225","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1888","0.1058","","","0.146","0.1712","","","","","","1.191","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312247","12.9365","0.0004","15.0666","0.0004","17.6116","0.0004","90","","90","","90","","3432.66","0.16","245","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.188","0.0968","","","0.1458","0.1745","","","","","","1.144","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312248","12.9607","0.0006","15.2577","0.0008","17.5967","0.0007","90","","90","","90","","3479.8","0.3","320","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2465","0.1059","","","0.1614","0.2049","","","","","","1.136","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312249","12.3353","0.0002","14.6851","0.0002","18.2738","0.0002","90","","90","","90","","3310.21","0.08","90","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.0968","0.0664","","","0.1245","0.1363","","","","","","1.126","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312250","12.3711","0.0003","14.826","0.0003","18.2181","0.0003","90","","90","","90","","3341.45","0.12","170","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1383","0.0874","","","0.14","0.1569","","","","","","1.188","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312251","12.9344","0.0004","15.0561","0.0005","17.6128","0.0004","90","","90","","90","","3429.95","0.17","235","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1853","0.095","","","0.1395","0.167","","","","","","1.144","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312252","12.9579","0.0006","15.2284","0.0007","17.5993","0.0007","90","","90","","90","","3472.8","0.3","310","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2386","0.1022","","","0.1521","0.1947","","","","","","1.132","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312253","12.9555","0.0005","15.2018","0.0006","17.6028","0.0006","90","","90","","90","","3466.8","0.2","300","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2336","0.1038","","","0.1533","0.1929","","","","","","1.147","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312254","12.9631","0.0007","15.3033","0.0008","17.5926","0.0007","90","","90","","90","","3490","0.3","335","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2671","0.1157","","","0.1638","0.2104","","","","","","1.156","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312255","12.3502","0.0002","14.748","0.0002","18.249","0.0003","90","","90","","90","","3323.89","0.09","130","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1134","0.0757","","","0.1346","0.1478","","","","","","1.164","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312256","12.918","0.0003","14.9481","0.0004","17.6212","0.0004","90","","90","","90","","3402.65","0.14","190","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.171","0.1068","","","0.1538","0.1742","","","","","","1.222","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312257","12.9471","0.0005","15.1392","0.0006","17.6059","0.0006","90","","90","","90","","3450.9","0.2","275","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2056","0.0978","","","0.155","0.1899","","","","","","1.137","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312258","12.9639","0.0007","15.2874","0.0007","17.5947","0.0007","90","","90","","90","","3487","0.3","330","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2577","0.1116","","","0.1628","0.2086","","","","","","1.142","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312259","12.9567","0.0006","15.2136","0.0006","17.602","0.0006","90","","90","","90","","3469.7","0.2","305","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2363","0.1085","","","0.1503","0.1882","","","","","","1.145","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312260","12.3654","0.0003","14.8067","0.0003","18.226","0.0003","90","","90","","90","","3337.01","0.12","160","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1352","0.0919","","","0.1452","0.159","","","","","","1.216","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312261","12.9645","0.0007","15.3174","0.0007","17.59","0.0007","90","","90","","90","","3493.1","0.3","340","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2721","0.1137","","","0.168","0.2195","","","","","","1.132","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312262","12.9256","0.0004","14.9915","0.0004","17.6177","0.0004","90","","90","","90","","3413.85","0.16","210","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1805","0.1082","","","0.1442","0.1649","","","","","","1.2","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312263","12.9498","0.0005","15.1732","0.0006","17.6021","0.0005","90","","90","","90","","3458.6","0.2","290","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2261","0.1069","","","0.1568","0.194","","","","","","1.158","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312264","12.9281","0.0004","15.0131","0.0004","17.6172","0.0004","90","","90","","90","","3419.34","0.16","220","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1866","0.1079","","","0.1468","0.17","","","","","","1.21","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312265","12.3593","0.0002","14.7857","0.0003","18.2342","0.0003","90","","90","","90","","3332.13","0.1","150","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1293","0.0876","","","0.1415","0.155","","","","","","1.218","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312266","12.9662","0.0008","15.3404","0.0009","17.5869","0.0008","90","","90","","90","","3498.2","0.3","350","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2757","0.1137","","","0.1938","0.2535","","","","","","1.124","","","","has coordinates,has Fobs","286839","2023-10-06","23:58:08",""
"2312267","12.9604","0.0006","15.2712","0.0007","17.5958","0.0006","90","","90","","90","","3482.6","0.3","325","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.2561","0.1158","","","0.1635","0.2061","","","","","","1.17","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312268","12.3525","0.0002","14.7569","0.0003","18.2457","0.0003","90","","90","","90","","3325.91","0.1","135","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1156","0.0784","","","0.1351","0.1486","","","","","","1.151","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312269","12.9149","0.0003","14.927","0.0004","17.6232","0.0004","90","","90","","90","","3397.41","0.14","180","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1627","0.1052","","","0.1565","0.1749","","","","","","1.23","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312270","12.9419","0.0004","15.1014","0.0005","17.6085","0.0005","90","","90","","90","","3441.42","0.18","260","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1965","0.0962","","","0.1494","0.1821","","","","","","1.138","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312271","12.9392","0.0004","15.0898","0.0005","17.6092","0.0005","90","","90","","90","","3438.2","0.18","255","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.196","0.098","","","0.1542","0.1864","","","","","","1.146","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312272","12.3576","0.0002","14.7766","0.0003","18.2377","0.0003","90","","90","","90","","3330.26","0.1","145","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1271","0.0867","","","0.1414","0.1549","","","","","","1.211","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312273","12.3415","0.0002","14.7126","0.0002","18.2629","0.0002","90","","90","","90","","3316.1","0.08","110","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1032","0.0719","","","0.1281","0.139","","","","","","1.157","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312274","12.9317","0.0004","15.0357","0.0004","17.6142","0.0004","90","","90","","90","","3424.86","0.16","230","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C10.86 H8 Fe0.29 N1.71 S0.57 -","- C10.8571 H8 Fe0.285714 N1.71429 S0.571429 -","- C152 H112 Fe4 N24 S8 -","14","1.75","","Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.","Structural insight into the cooperativity of spin crossover compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 5","354","367","10.1107/S2052520623005814","","","0.65524","Synchrotron","","0.1948","0.1078","","","0.1425","0.1674","","","","","","1.191","","","","has coordinates","286839","2023-10-06","23:58:08",""
"2312283","9.2532","0.0014","12.3025","0.0018","3.0256","0.0005","90","","90","","90","","344.43","0.09","293","","293","","","","","","","","","5","P b a m","-P 2 2ab","55","","","","- Al0.08 B Fe1.183 Mg1.737 O5 -","- Al0.08 B Fe1.1835 Mg1.7365 O5 -","- Al0.32 B4 Fe4.734 Mg6.946 O20 -","4","0.5","","Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Levashova, Irina O.; Shablinskii, Andrey P.; Bubnova, Rimma S.; Vagizov, Farit G.; Ugolkov, Valery L.; Filatov, Stanislav K.; Pekov, Igor V.","Crystal structure refinement, low- and high-temperature X-ray diffraction and Mössbauer spectroscopy study of the oxoborate ludwigite from the Iten'yurginskoe deposit.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","5","","","10.1107/S2052520623006455","","x-ray","0.71073","MoKα","","0.073","0.0469","","","0.0397","0.0434","","","","1.72","1.72","1.53","","","","has coordinates","286220","2023-09-06","01:45:35",""
"2312284","11.403","0.004","11.882","0.002","10.905","0.003","90","","119.475","0.013","90","","1286.3","0.6","299","","299","","","","","","","","","4","C 1 2/m 1","-C 2y","12","Sodium chloride tridecahydrate","Sodium chloride tridecahydrate","","- Cl H26 Na O13 -","- Cl Na O13 -","- Cl4 Na4 O52 -","4","0.5","","Yamashita, Keishiro; Nakayama, Kazuya; Komatsu, Kazuki; Ohhara, Takashi; Munakata, Koji; Hattori, Takanori; Sano-Furukawa, Asami; Kagi, Hiroyuki","The hydrogen-bond network in sodium chloride tridecahydrate: analogy with ice VI.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","5","","","10.1107/S2052520623007199","","","0.71075","MoKα","","0.0423","0.0423","","","0.0987","0.0987","","","","","","0.957","","","","has coordinates,has Fobs","286336","2023-09-14","01:39:54",""
"2312285","11.3436","0.0001","11.8254","0.001","10.8625","0.0002","90","","119.345","0.0004","90","","1270.15","0.11","298","","298","","","","","","","","","4","C 1 2/m 1","-C 2y","12","Deuterated sodium chloride tridecahydrate","Deuterated sodium chloride tridecahydrate","","- Cl D26 Na O13 -","- Cl D26 Na O13 -","- Cl4 D104 Na4 O52 -","4","0.5","","Yamashita, Keishiro; Nakayama, Kazuya; Komatsu, Kazuki; Ohhara, Takashi; Munakata, Koji; Hattori, Takanori; Sano-Furukawa, Asami; Kagi, Hiroyuki","The hydrogen-bond network in sodium chloride tridecahydrate: analogy with ice VI.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","5","","","10.1107/S2052520623007199","","","1","neutron","","0.0748","0.0748","","","0.1823","0.1823","","","","","","1.779","","","","has coordinates,has Fobs","286336","2023-09-14","01:39:57",""
"2312317","27.946","0.007","7.0236","0.0005","21.61","0.003","90","","119.031","0.014","90","","3708.7","1.2","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","TPPM_BnOH","","- C48.5 H35.5 N4 O0.5 -","- C48.5 H35.5 N4 O0.5 -","- C194 H142 N16 O2 -","4","0.5","","Marchetti, Danilo; Pedrini, Alessandro; Massera, Chiara; Diame, Moussa Faye; Jandl, Christian; Steinfeld, Gunther; Gemmi, Mauro","3D electron diffraction analysis of a novel, mechanochemically synthesized supramolecular organic framework based on tetrakis-4-(4-pyridyl)phenylmethane.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","432","436","10.1107/S2052520623007680","","electron","0.0285","electron","","0.2031","0.1442","","","0.1479","0.1532","","","","0","0","3.9081","","","","has coordinates,has Fobs","288124","2023-12-07","11:46:18",""
"2312318","12.4202","0.0003","3.7916","0.0001","16.915","0.004","90","","107.792","0.008","90","","758.47","0.18","160","2","160","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H10 Cl2 N2 O4 -","- C18 H10 Cl2 N2 O4 -","- C36 H20 Cl4 N4 O8 -","2","1","","Anil Kumar, G. N.; Hathwar, Venkatesha R.","Quantifying weak interactions in ferroelectric and paraelectric phases of phenazine and chloroanilic acid co-crystal using experimental and theoretical electron densities.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623007862","","","0.2496","Synchrotron,monochromatic","","0.025","0.025","","","","0.034","","","","","","0.897","","","","has coordinates,has Fobs","286957","2023-10-13","02:19:10",""
"2312324","4.2854","","4.2854","","30.02341","","90","","90","","120","","477.5","","0","","0","","0","","0","","","","","3","R -3 m :H","-R 3 2""","166","","","Tetradymite","- Bi2 S Te2 -","- Bi2 S Te2 -","- Bi6 S3 Te6 -","3","0.0833333","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312325","4.2701","","4.2701","","40.41287","","90","","90","","120","","638.155","","0","","0","","0","","0","","","","","4","R -3 m :H","-R 3 2""","166","","","Aleksite 7 layer","- Bi4 Pb2 S4 Te4 -","- Bi2 Pb S2 Te2 -","- Bi6 Pb3 S6 Te6 -","3","0.0833333","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312326","4.27221","","4.27221","","80.7301","","90","","90","","120","","1276.06","","0","","0","","0","","0","","","","","4","R -3 m :H","-R 3 2""","166","","","Aleksite 5.9 layer","- Bi4 Pb2 S4 Te4 -","- Bi2 Pb S2 Te2 -","- Bi12 Pb6 S12 Te12 -","6","0.166667","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312327","4.25788","","4.25788","","16.9431","","90","","90","","120","","266.018","","0","","0","","0","","0","","","","","4","P -3 m 1","-P 3 2""","164","","","Saddlebackite 9 layer","- Bi4 Pb4 S6 Te4 -","- Bi2 Pb2 S3 Te2 -","- Bi2 Pb2 S3 Te2 -","1","0.0833333","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312328","4.26052","","4.26052","","33.81797","","90","","90","","120","","531.623","","0","","0","","0","","0","","","","","4","P -3 m 1","-P 3 2""","164","","","Saddlebackite 7.11 layer","- Bi4 Pb4 S6 Te4 -","- Bi2 Pb2 S3 Te2 -","- Bi4 Pb4 S6 Te4 -","2","0.166667","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312329","4.25029","","4.25029","","61.24237","","90","","90","","120","","958.12","","0","","0","","0","","0","","","","","4","R -3 m :H","-R 3 2""","166","","","Unnamed","- Bi4 Pb6 S8 Te4 -","- Bi2 Pb3 S4 Te2 -","- Bi6 Pb9 S12 Te6 -","3","0.0833333","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312330","4.24478","","4.24478","","71.45943","","90","","90","","120","","1115.07","","0","","0","","0","","0","","","","","4","R -3 m :H","-R 3 2""","166","","","Unnamed","- Bi4 Pb8 S10 Te4 -","- Bi2 Pb4 S5 Te2 -","- Bi6 Pb12 S15 Te6 -","3","0.0833333","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312331","4.24282","","4.24282","","27.31123","","90","","90","","120","","425.776","","0","","0","","0","","0","","","","","4","P -3 m 1","-P 3 2""","164","","","Hitachiite","- Bi4 Pb10 S12 Te4 -","- Bi2 Pb5 S6 Te2 -","- Bi2 Pb5 S6 Te2 -","1","0.0833333","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312332","4.24175","","4.24175","","92.27622","","90","","90","","120","","1437.84","","0","","0","","0","","0","","","","","4","R -3 m :H","-R 3 2""","166","","","Unnamed","- Bi4 Pb12 S14 Te4 -","- Bi2 Pb6 S7 Te2 -","- Bi6 Pb18 S21 Te6 -","3","0.0833333","","Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy","Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","482","494","10.1107/S2052520623008776","","","","","","","","","","","","","","","","","","","","","has coordinates","288125","2023-12-07","11:46:33",""
"2312335","12.8036","0.0006","14.9042","0.0008","5.9782","0.0003","90","","90.002","0.002","90","","1140.8","0.1","300","","300","","","","","","","","","5","I 1 2/m 1","-I 2y","12","","","","- Fe H6 K3 O12 Te2 -","- Fe H4 K3 O12 Te2 -","- Fe4 H16 K12 O48 Te8 -","4","0.5","YV5013","Wolflehner, Tobias; Stöger, Berthold","Order-disorder (OD) polytypism of K<sub>3</sub>FeTe<sub>2</sub>O<sub>8</sub>(OH)<sub>2</sub>(H<sub>2</sub>O)<sub>1+x</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","510","518","10.1107/S2052520623009162","","","0.71073","MoKα","","0.0259","0.0204","","","0.0431","0.0446","","","","","","1.012","","","","has coordinates,has Fobs","288123","2023-12-07","11:46:07",""
"2312336","12.766","0.0006","14.947","0.0006","5.9706","0.0002","90","","90.047","0.003","90","","1139.27","0.08","432","","432","","","","","","","","","5","I 1 2/m 1","-I 2y","12","","","","- Fe H4.86 K3 O11.43 Te2 -","- Fe H4 K3 O11.43 Te2 -","- Fe4 H16 K12 O45.72 Te8 -","4","0.5","","Wolflehner, Tobias; Stöger, Berthold","Order-disorder (OD) polytypism of K<sub>3</sub>FeTe<sub>2</sub>O<sub>8</sub>(OH)<sub>2</sub>(H<sub>2</sub>O)<sub>1+x</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","510","518","10.1107/S2052520623009162","","x-ray","0.71073","MoKα","","0.0466","0.037","","","0.0907","0.1011","","","","","","1.026","","","","has coordinates,has Fobs","288123","2023-12-07","11:46:07",""
"2312337","36.3","0.07","3.7804","0.0002","28.6","0.04","90","","129","0.3","90","","3050","15","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","XK5102","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.2916","synchrotron","","0.0677","0.0596","","","0.1523","0.1618","","","","","","1.053","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:36",""
"2312338","36.04","0.09","3.6849","0.0002","28.44","0.05","90","","128.7","0.3","90","","2948","15","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.2916","synchrotron","","0.0714","0.0548","","","0.1402","0.1466","","","","","","0.94","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:36",""
"2312339","35.81","0.07","3.6016","0.0002","28.27","0.04","90","","128.3","0.3","90","","2861","14","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.2916","synchrotron","","0.0701","0.0576","","","0.1527","0.1587","","","","","","1.022","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:36",""
"2312340","35.61","0.07","3.5185","0.0002","28.11","0.04","90","","128","0.3","90","","2775","13","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.2916","synchrotron","","0.0804","0.0757","","","0.2067","0.2137","","","","","","1.074","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:37",""
"2312341","35.4","0.08","3.4511","0.0002","28.01","0.04","90","","127.8","0.3","90","","2704","13","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.2916","synchrotron","","0.0856","0.0811","","","0.214","0.2196","","","","","","1.056","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:37",""
"2312342","35.29","0.13","3.3723","0.0004","27.84","0.06","90","","127.2","0.4","90","","2639","18","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.2916","synchrotron","","0.1384","0.1203","","","0.3228","0.3524","","","","","","1.329","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:37",""
"2312343","36.468","0.005","3.8405","0.00011","28.701","0.007","90","","129.39","0.03","90","","3106.6","1.6","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.71073","MoKα","","0.081","0.0628","","","0.1571","0.1684","","","","","","1.078","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:37",""
"2312344","36.007","0.004","3.68425","0.00009","28.377","0.007","90","","128.63","0.03","90","","2940.8","1.5","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.71073","MoKα","","0.0714","0.0561","","","0.1404","0.1504","","","","","","1.083","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:37",""
"2312345","35.487","0.006","3.48553","0.00012","28.117","0.009","90","","128","0.04","90","","2740.6","1.8","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.71073","MoKα","","0.0703","0.0563","","","0.1411","0.1498","","","","","","1.094","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:37",""
"2312346","36.007","0.007","3.66703","0.00016","28.389","0.011","90","","128.68","0.04","90","","2926","2","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H12 K2 N10 O4 -","- C10 H12 K2 N10 O4 -","- C80 H96 K16 N80 O32 -","8","1","","Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.","A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008740","","x-ray","0.71073","MoKα","","0.0944","0.0695","","","0.1902","0.2064","","","","","","1.15","","","","has coordinates,has Fobs","287486","2023-11-08","03:00:37",""
"2312353","8.0045","0.0005","9.2035","0.0006","15.821","0.001","90.211","0.002","102.112","0.002","93.805","0.002","1136.88","0.13","170","","170","","","","","","","","","4","P -1","-P 1","2","","","","- C26 H30 N2 O2 -","- C26 H30 N2 O2 -","- C52 H60 N4 O4 -","2","1","","Zhang, Yanli; Liu, Hui; Chen, Zongxin; Meng, Jialei; Li, Yunfeng; Qi, Luyao; Zhang, Suiliang; Chen, Xiaofeng; Lei, Ming","A drug-drug cocrystal and a co-amorphous form, prepared from honokiol and ligustrazine, inspired by Chinese patent medicine.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623008648","","","0.71073","MoKα","","0.149","0.0692","","","0.1332","0.1748","","","","","","1.056","","","","has coordinates,has Fobs","287638","2023-11-16","02:55:58",""
"2312354","9.7566","0.0007","10.8671","0.0008","11.8861","0.0009","67.067","0.001","78.948","0.001","66.83","0.001","1065.92","0.14","296.15","","296.15","","","","","","","","","6","P -1","-P 1","2","","","","- C40 H52 Cd3 Cl2 N4 O10 -","- C40 H52 Cd3 Cl2 N4 O10 -","- C40 H52 Cd3 Cl2 N4 O10 -","1","0.5","AW5080","Jin, Nanhao; Liu, Yuqi; Dai, Siyu; Li, Yanghua; Wang, Xinying; Zhao, Yue; Liu, Xiaoming; Chen, Han; Luo, Huilong; Li, Wei","Design and synthesis of diverse Cd<sup>2+</sup>/Zn<sup>2+</sup>/Cu<sup>2+</sup> coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623007813","","","0.71073","MoKα","","0.025","0.0219","","","0.0528","0.0545","","","","","","1.088","","","","has coordinates,has disorder,has Fobs","287639","2023-11-16","02:57:05",""
"2312355","23.447","0.002","14.4538","0.0013","8.7016","0.0007","90","","96.232","0.002","90","","2931.5","0.4","296","2","296.15","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C44 H80 Cd2 N8 O20 -","- C44 H80 Cd2 N8 O20 -","- C88 H160 Cd4 N16 O40 -","2","0.25","AW5080","Jin, Nanhao; Liu, Yuqi; Dai, Siyu; Li, Yanghua; Wang, Xinying; Zhao, Yue; Liu, Xiaoming; Chen, Han; Luo, Huilong; Li, Wei","Design and synthesis of diverse Cd<sup>2+</sup>/Zn<sup>2+</sup>/Cu<sup>2+</sup> coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623007813","","","0.71073","MoKα","","0.0419","0.0326","","","0.0841","0.0901","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","287639","2023-11-16","02:57:08",""
"2312356","9.6423","0.0011","10.3812","0.0013","12.9847","0.0015","96.183","0.002","90.257","0.002","115.326","0.002","1166.1","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H26 N4 O6 Zn -","- C24 H26 N4 O6 Zn -","- C48 H52 N8 O12 Zn2 -","2","1","AW5080","Jin, Nanhao; Liu, Yuqi; Dai, Siyu; Li, Yanghua; Wang, Xinying; Zhao, Yue; Liu, Xiaoming; Chen, Han; Luo, Huilong; Li, Wei","Design and synthesis of diverse Cd<sup>2+</sup>/Zn<sup>2+</sup>/Cu<sup>2+</sup> coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623007813","","","0.71073","MoKα","","0.0334","0.0281","","","0.0714","0.0735","","","","","","1.054","","","","has coordinates,has Fobs","287639","2023-11-16","02:57:08",""
"2312357","8.829","0.003","12.668","0.004","10.008","0.003","90","","97.302","0.006","90","","1110.3","0.6","296.15","","296.15","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C20 H26 Cu N4 O6 -","- C20 H26 Cu N4 O6 -","- C40 H52 Cu2 N8 O12 -","2","0.25","AW5080","Jin, Nanhao; Liu, Yuqi; Dai, Siyu; Li, Yanghua; Wang, Xinying; Zhao, Yue; Liu, Xiaoming; Chen, Han; Luo, Huilong; Li, Wei","Design and synthesis of diverse Cd<sup>2+</sup>/Zn<sup>2+</sup>/Cu<sup>2+</sup> coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","6","","","10.1107/S2052520623007813","","","0.71073","MoKα","","0.0541","0.0464","","","0.1087","0.1128","","","","","","1.098","","","","has coordinates,has disorder,has Fobs","287639","2023-11-16","02:57:08",""
"2312368","11.1017","0.0007","12.5717","0.0007","13.5023","0.0008","90","","107.056","0.006","90","","1801.6","0.19","150","0.1","150","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","felodipine","(rac)-3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4- dihydropyridine-3,5-dicarboxylate","","- C18 H19 Cl2 N O4 -","- C18 H19 Cl2 N O4 -","- C72 H76 Cl8 N4 O16 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54184","CuKα","","0.066","0.0561","","","0.1525","0.1599","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","289678","2024-02-05","12:04:34",""
"2312369","10.6713","0.0003","10.3971","0.0003","14.7824","0.0003","90","","94.545","0.002","90","","1634.96","0.07","150","0.1","150","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Nifedipine","dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","","- C17 H18 N2 O6 -","- C17 H18 N2 O6 -","- C68 H72 N8 O24 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54184","CuKα","","0.0459","0.0409","","","0.1146","0.1191","","","","","","1.063","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312370","14.0927","0.0005","9.2253","0.0004","14.5139","0.0005","90","","97.164","0.003","90","","1872.21","0.12","150","0.1","150","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","nifedipine 1,4-dioxane solvate","dimethyl 2,6-dimethyl-4-(2-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate 1,4-dioxane","","- C19 H22 N2 O7 -","- C19 H22 N2 O7 -","- C76 H88 N8 O28 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54184","CuKα","","0.0421","0.0352","","","0.0904","0.0946","","","","","","1.054","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312371","10.7862","0.0001","15.632","0.0001","11.9241","0.0001","90","","102.528","0.001","90","","1962.65","0.03","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","nisoldipine","(rac)-3-isobutyl 5-methyl 2,6-dimethyl-4-(2-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate","","- C20 H24 N2 O6 -","- C20 H24 N2 O6 -","- C80 H96 N8 O24 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.0402","Synchrotron","","0.0464","0.0451","","","0.1248","0.1258","","","","","","1.045","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312372","8.8143","0.0005","15.3632","0.0008","12.9602","0.0007","90","","93.615","0.002","90","","1751.52","0.16","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","nitrendipine","(rac)-3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate","","- C18 H20 N2 O6 -","- C18 H20 N2 O6 -","- C72 H80 N8 O24 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54178","CuKα","","0.0611","0.0569","","","0.1517","0.1557","","","","","","1.052","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312373","15.0989","0.0017","59.567","0.007","10.954","0.0012","90","","90","","90","","9852","1.9","100","","100","","","","","","","","","4","F d d 2","F 2 -2d","43","cilnidipine","(rac)-3-cinnamyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate","","- C27 H28 N2 O7 -","- C27 H28 N2 O7 -","- C432 H448 N32 O112 -","16","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","0.6889","Synchrotron","","0.0458","0.0398","","","0.0915","0.0936","","","","","","0.986","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312374","13.8103","0.0002","10.7631","0.0002","14.8187","0.0003","90","","104.604","0.002","90","","2131.51","0.07","149.99","0.1","149.99","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","nimodipine","(rac)-3-isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate","","- C21 H26 N2 O7 -","- C21 H26 N2 O7 -","- C84 H104 N8 O28 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54184","CuKα","","0.0496","0.0416","","","0.1129","0.1191","","","","","","1.051","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312375","9.505","0.0008","11.865","0.001","12.7533","0.001","63.606","0.002","77.493","0.002","89.029","0.002","1252.59","0.18","150.01","","150.01","","","","","","","","","5","P -1","-P 1","2","nimodipine DMSO","(rac)-3-isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)- 1,4-dihydropyridine-3,5-dicarboxylate","","- C23 H32 N2 O8 S -","- C23 H32 N2 O8 S -","- C46 H64 N4 O16 S2 -","2","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54178","CuKα","","0.0517","0.0499","","","0.1303","0.1317","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","289678","2024-02-05","12:04:35",""
"2312376","4.7332","0.0003","14.6353","0.001","12.5289","0.0008","90","","94.037","0.005","90","","865.75","0.1","296.15","","296.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 N2 O2 -","- C10 H8 N2 O2 -","- C40 H32 N8 O8 -","4","1","XK5104","Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Konovalova, Irina S.; Dyakonenko, Victoriya V.; Vaksler, Yevhenii O.","Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010193","","","0.71073","MoKα","","0.0618","0.0495","","","0.1397","0.1556","","","","","","1.04","","","","has coordinates,has Fobs","289050","2024-01-12","02:37:58",""
"2312377","7.0199","0.0012","7.072","0.0013","9.6216","0.0012","91.482","0.012","98.773","0.014","109.115","0.016","444.57","0.13","296.15","","296.15","","","","","","","","","4","P -1","-P 1","2","","","","- C10 H8 N2 O2 -","- C10 H8 N2 O2 -","- C20 H16 N4 O4 -","2","1","","Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Konovalova, Irina S.; Dyakonenko, Victoriya V.; Vaksler, Yevhenii O.","Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010193","","","0.71073","MoKα","","0.1608","0.086","","","0.2055","0.2733","","","","","","0.964","","","","has coordinates,has Fobs","289050","2024-01-12","02:37:59",""
"2312378","3.82699","0.00009","35.3044","0.0007","5.73042","0.00013","90","","90.336","0.002","90","","774.22","0.03","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 O6 -","- C20 H14 O6 -","- C40 H28 O12 -","2","0.5","AW5081","Naifert, Sergei A.; Osipov, Artem A.; Efremov, Andrey N.; Rajakumar, Kanthapazham; Uchaev, Daniil A.; Zherebtsov, Dmitry A.; Belov, Kirill N.","1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S205252062301017X","","x-ray","1.54184","CuKα","","0.0426","0.0402","","","0.1163","0.1193","","","","","","1.044","","","","has coordinates,has Fobs","289051","2024-01-12","02:39:16",""
"2312379","11.5705","0.0002","12.5736","0.0002","13.5708","0.0002","90","","91.271","0.001","90","","1973.83","0.05","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 N O6 -","- C20 H17 N O6 -","- C80 H68 N4 O24 -","4","1","","Naifert, Sergei A.; Osipov, Artem A.; Efremov, Andrey N.; Rajakumar, Kanthapazham; Uchaev, Daniil A.; Zherebtsov, Dmitry A.; Belov, Kirill N.","1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S205252062301017X","","x-ray","1.54184","CuKα","","0.0478","0.044","","","0.1248","0.1279","","","","","","1.071","","","","has coordinates,has disorder,has Fobs","289051","2024-01-12","02:39:16",""
"2312380","9.0522","0.0004","10.7406","0.0004","15.0867","0.0005","71.631","0.003","76.965","0.004","68.737","0.004","1287.01","0.09","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","","","- C51 H53 N5 Na2 O17 -","- C51 H53 N5 Na2 O17 -","- C51 H53 N5 Na2 O17 -","1","0.5","","Naifert, Sergei A.; Osipov, Artem A.; Efremov, Andrey N.; Rajakumar, Kanthapazham; Uchaev, Daniil A.; Zherebtsov, Dmitry A.; Belov, Kirill N.","1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S205252062301017X","","x-ray","1.54184","CuKα","","0.0695","0.064","","","0.1964","0.2022","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","289051","2024-01-12","02:39:17",""
"2312381","5.1788","0.0004","7.8386","0.0004","5.1624","0.0004","90","","116.276","0.01","90","","187.91","0.03","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al F H2 O2 -","- Al F H2 O2 -","- Al4 F4 H8 O8 -","4","1","","Zubkova, Natalia V.; Pekov, Igor V.; Ksenofontov, Dmitry A.; Pushcharovsky, Dmitry Yu","Zharchikhite, AlF(OH)<sub>2</sub>: a novel structure type related to α-PbO<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010491","","","0.71073","MoKα","","0.0253","0.0246","","","0.0629","0.0634","","","","","","1.19","","","","has coordinates,has Fobs","289052","2024-01-12","02:39:54",""
"2312382","8.3305","0.0007","8.8175","0.0005","11.501","0.0008","83.096","0.006","72.285","0.007","66.328","0.007","737.02","0.1","100","0.2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H32 Cu N10 O6 -","- C30 H32 Cu N10 O6 -","- C30 H32 Cu N10 O6 -","1","0.5","","Le Garff, Paul; Maria Losus, Renny; Chaudhary, Simran; Dobrzańska, Liliana","Tailoring the dimensionality of metal complexes via ligand modifications.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010260","","","1.54184","CuKα","","0.0736","0.0578","","","0.1499","0.1637","","","","","","1.026","","","","has coordinates,has Fobs","289053","2024-01-12","02:40:33",""
"2312383","14.5524","0.0003","18.5525","0.0004","8.1383","0.0001","90","","90.245","0.002","90","","2197.19","0.07","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C38 H48 Cu2 N14 O13 -","- C38 H48 Cu2 N14 O13 -","- C76 H96 Cu4 N28 O26 -","2","0.25","","Le Garff, Paul; Maria Losus, Renny; Chaudhary, Simran; Dobrzańska, Liliana","Tailoring the dimensionality of metal complexes via ligand modifications.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010260","","","1.54184","CuKα","","0.0395","0.0363","","","0.0982","0.1012","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","289053","2024-01-12","02:40:33",""
"2312384","7.6782","0.0001","12.1895","0.0001","12.7801","0.0001","68.886","0.001","89.049","0.001","79.749","0.001","1096.55","0.02","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C38 H48 Cu2 N12 O12 -","- C38 H48 Cu2 N12 O12 -","- C38 H48 Cu2 N12 O12 -","1","0.5","","Le Garff, Paul; Maria Losus, Renny; Chaudhary, Simran; Dobrzańska, Liliana","Tailoring the dimensionality of metal complexes via ligand modifications.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010260","","","1.54184","CuKα","","0.0314","0.0304","","","0.0775","0.0781","","","","","","1.031","","","","has coordinates,has Fobs","289053","2024-01-12","02:40:33",""
"2312425","6.776","","5.496","","9.252","","90","","90","","90","","344.553","","","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","1","0.125","","Plana-Ruiz, Sergi; Götz, Emilia; Neumann, Thomas; Schwesig, Peter; Kolb, Ute","Three-dimensional electron diffraction on clinkers: the belite α'<sub>H</sub> incommensurate modulated structure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","105","116","10.1107/S205252062400146X","","electron","0.0197","electron","","0.0787","0.0557","","","0.0562","0.0585","","","","1.77","1.77","2.03","","","","has coordinates","291106","2024-04-05","23:40:00",""
"2312426","6.776","","5.496","","9.252","","90","","90","","90","","344.553","","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","1","0.125","","Plana-Ruiz, Sergi; Götz, Emilia; Neumann, Thomas; Schwesig, Peter; Kolb, Ute","Three-dimensional electron diffraction on clinkers: the belite α'<sub>H</sub> incommensurate modulated structure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","105","116","10.1107/S205252062400146X","","electron","0.0197","electron","","0.1824","0.1228","","","0.1122","0.1197","","","","3.1","3.1","2.38","","","","has coordinates","291106","2024-04-05","23:40:00",""
"2312427","6.765","","5.514","","9.25","","90","","90","","90","","345.045","","","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","1","0.125","","Plana-Ruiz, Sergi; Götz, Emilia; Neumann, Thomas; Schwesig, Peter; Kolb, Ute","Three-dimensional electron diffraction on clinkers: the belite α'<sub>H</sub> incommensurate modulated structure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","105","116","10.1107/S205252062400146X","","electron","0.0197","electron","","0.0708","0.055","","","0.0607","0.0623","","","","2.09","2.09","2.37","","","","has coordinates","291106","2024-04-05","23:40:00",""
"2312428","6.765","","5.514","","9.25","","90","","90","","90","","345.045","","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","1","0.125","","Plana-Ruiz, Sergi; Götz, Emilia; Neumann, Thomas; Schwesig, Peter; Kolb, Ute","Three-dimensional electron diffraction on clinkers: the belite α'<sub>H</sub> incommensurate modulated structure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","105","116","10.1107/S205252062400146X","","electron","0.0197","electron","","0.1694","0.0964","","","0.0985","0.1049","","","","3.14","3.14","2.22","","","","has coordinates","291106","2024-04-05","23:40:00",""
"2312431","7.2034","0.0003","5.961","0.0002","37.6935","0.0012","90","","90","","90","","1618.54","0.1","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C22 H18 O4 -","- C22 H18 O4 -","- C88 H72 O16 -","4","0.5","AW5083","Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.","Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S2052520624001318","","x-ray","1.54184","CuKα","","0.0678","0.0636","","","0.1825","0.186","","","","","","1.084","","","","has coordinates,has disorder,has Fobs","290606","2024-03-23","03:02:08",""
"2312432","7.458","0.0003","14.6955","0.0005","9.7079","0.0004","90","","111.084","0.005","90","","992.75","0.07","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H16 I2 O4 -","- C22 H16 I2 O4 -","- C44 H32 I4 O8 -","2","0.5","AW5083","Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.","Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S2052520624001318","","x-ray","0.71073","MoKα","","0.0257","0.0242","","","0.0611","0.0621","","","","","","1.086","","","","has coordinates,has Fobs","290606","2024-03-23","03:02:09",""
"2312433","6.0126","0.0001","6.9783","0.0002","34.941","0.0007","90","","93.359","0.002","90","","1463.53","0.06","100","2","100","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C20 H13 K O4 -","- C20 H13 K O4 -","- C80 H52 K4 O16 -","4","0.5","AW5083","Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.","Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S2052520624001318","","x-ray","1.54184","CuKα","","0.0265","0.0261","","","0.082","0.0823","","","","","","1.134","","","","has coordinates,has Fobs","290606","2024-03-23","03:02:09",""
"2312434","7.1094","0.0002","5.9629","0.0002","29.6773","0.0008","90","","90","","90","","1258.1","0.06","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C16 H14 O4 -","- C16 H14 O4 -","- C64 H56 O16 -","4","0.5","AW5083","Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.","Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S2052520624001318","","x-ray","1.54184","CuKα","","0.0388","0.035","","","0.095","0.0997","","","","","","1.056","","","","has coordinates,has Fobs","290606","2024-03-23","03:02:09",""
"2312435","6.5888","0.0004","5.3664","0.0003","8.5293","0.0005","90","","105.389","0.006","90","","290.77","0.03","293","2","293","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- B2 K O6 Sr Y -","- B2 K O6 Sr Y -","- B4 K2 O12 Sr2 Y2 -","2","0.5","","Kuznetsov, Artem B.; Kokh, Konstantin A.; Gorelova, Liudmila A.; Sofich, Dmitry O.; Sagatov, Nursultan; Gavryushkin, Pavel N.; Vereshchagin, Oleg S.; Bocharov, Vladimir N.; Shevchenko, Vyacheslav S.; Kokh, Alexander E.","Growth, crystal structure and IR luminescence of KSrY<sub>1-x</sub>Er<sub>x</sub>(BO<sub>3</sub>)<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S205252062400177X","","","0.71073","MoKα","","0.0473","0.0433","","","0.1153","0.1184","","","","","","0.935","","","","has coordinates,has Fobs","290607","2024-03-23","03:02:33",""
"2312436","5.3798","0.0004","5.3798","0.0004","17.6988","0.0015","90","","90","","120","","443.62","0.06","873","2","873","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- B6 K3 O18 Sr3 Y3 -","- B6 K3 O18 Sr3 Y3 -","- B6 K3 O18 Sr3 Y3 -","1","0.0277778","","Kuznetsov, Artem B.; Kokh, Konstantin A.; Gorelova, Liudmila A.; Sofich, Dmitry O.; Sagatov, Nursultan; Gavryushkin, Pavel N.; Vereshchagin, Oleg S.; Bocharov, Vladimir N.; Shevchenko, Vyacheslav S.; Kokh, Alexander E.","Growth, crystal structure and IR luminescence of KSrY<sub>1-x</sub>Er<sub>x</sub>(BO<sub>3</sub>)<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S205252062400177X","","","0.71073","MoKα","","0.0356","0.034","","","0.1038","0.1047","","","","","","1.246","","","","has coordinates,has Fobs","290607","2024-03-23","03:02:41",""
"2312437","6.594","0.0004","5.3718","0.0003","8.5241","0.0005","90","","105.39","0.007","90","","291.11","0.03","305","2","305","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- B2 K O6 Sr Y -","- B2 K O6 Sr Y -","- B4 K2 O12 Sr2 Y2 -","2","0.5","","Kuznetsov, Artem B.; Kokh, Konstantin A.; Gorelova, Liudmila A.; Sofich, Dmitry O.; Sagatov, Nursultan; Gavryushkin, Pavel N.; Vereshchagin, Oleg S.; Bocharov, Vladimir N.; Shevchenko, Vyacheslav S.; Kokh, Alexander E.","Growth, crystal structure and IR luminescence of KSrY<sub>1-x</sub>Er<sub>x</sub>(BO<sub>3</sub>)<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S205252062400177X","","","0.71073","MoKα","","0.07","0.0637","","","0.1754","0.1807","","","","","","0.987","","","","has coordinates,has Fobs","290607","2024-03-23","03:02:43",""
"2312438","14.0325","0.0007","14.0325","0.0007","9.9333","0.0006","90","","90","","120","","1693.93","0.16","100","0.1","100","0.1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","PX5059","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0239","0.0205","","","0.0451","0.046","","","","","","1.054","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312439","14.1212","0.0009","14.1212","0.0009","10.2274","0.0009","90","","90","","120","","1766.2","0.2","293","1","293","1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0328","0.0274","","","0.0623","0.0637","","","","","","1.049","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312440","14.0925","0.0013","14.0925","0.0013","10.1233","0.001","90","","90","","120","","1741.1","0.3","293","1","293","1","150000","","150000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0525","0.0337","","","0.0592","0.0644","","","","","","1.044","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312441","14.0661","0.0007","14.0661","0.0007","10.0405","0.0005","90","","90","","120","","1720.42","0.15","293","1","293","1","290000","","290000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0318","0.0275","","","0.0639","0.0652","","","","","","1.028","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312442","14.0266","0.0007","14.0266","0.0007","9.9794","0.0004","90","","90","","120","","1700.36","0.14","293","1","293","1","380000","","380000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0279","0.0235","","","0.0511","0.0521","","","","","","1.059","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312443","13.9661","0.0007","13.9661","0.0007","9.8695","0.0005","90","","90","","120","","1667.16","0.15","293","1","293","1","600000","","600000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0258","0.0222","","","0.051","0.0522","","","","","","1.035","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312444","13.9423","0.0007","13.9423","0.0007","9.8301","0.0006","90","","90","","120","","1654.85","0.15","293","1","293","1","680000","","680000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0297","0.0248","","","0.0571","0.0591","","","","","","1.054","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312445","13.9035","0.0007","13.9035","0.0007","9.7746","0.0005","90","","90","","120","","1636.36","0.14","293","1","293","1","830000","","830000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0284","0.0237","","","0.0547","0.0568","","","","","","1.019","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312446","13.8794","0.0007","13.8794","0.0007","9.7474","0.0006","90","","90","","120","","1626.15","0.15","293","1","293","1","920000","","920000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0281","0.0243","","","0.0555","0.057","","","","","","1.084","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312447","13.8732","0.0006","13.8732","0.0006","9.7282","0.0005","90","","90","","120","","1621.5","0.13","293","1","293","1","980000","","980000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0291","0.0246","","","0.0558","0.057","","","","","","1.094","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312448","13.8347","0.0006","13.8347","0.0006","9.6719","0.0005","90","","90","","120","","1603.18","0.13","293","1","293","1","1130000","","1130000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0288","0.025","","","0.0579","0.0588","","","","","","1.087","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312449","13.8133","0.0008","13.8133","0.0008","9.644","0.0005","90","","90","","120","","1593.61","0.15","293","1","293","1","1250000","","1250000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0326","0.0254","","","0.0606","0.0626","","","","","","1.09","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312450","13.776","0.0008","13.776","0.0008","9.5808","0.0007","90","","90","","120","","1574.63","0.17","293","1","293","1","1460000","","1460000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.035","0.0273","","","0.0601","0.062","","","","","","1.07","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312451","13.7392","0.0007","13.7392","0.0007","9.5341","0.0006","90","","90","","120","","1558.59","0.15","293","1","293","1","1610000","","1610000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0336","0.0274","","","0.0628","0.0646","","","","","","1.105","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312452","13.6805","0.0008","13.6805","0.0008","9.4433","0.0006","90","","90","","120","","1530.59","0.16","293","1","293","1","1890000","","1890000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.039","0.0296","","","0.0677","0.0697","","","","","","1.032","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312453","13.8103","0.001","13.8103","0.001","9.6615","0.001","90","","90","","120","","1595.8","0.2","293","1","293","1","1230000","","1230000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0484","0.0328","","","0.0715","0.075","","","","","","1.002","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312454","13.8733","0.0011","13.8733","0.0011","9.7541","0.0012","90","","90","","120","","1625.8","0.3","293","1","293","1","950000","","950000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0722","0.0522","","","0.1105","0.1181","","","","","","1.043","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312455","13.9183","0.0009","13.9183","0.0009","9.8453","0.001","90","","90","","120","","1651.7","0.2","293","1","293","1","760000","","760000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0508","0.0365","","","0.0835","0.0871","","","","","","1.065","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312456","14.0337","0.0012","14.0337","0.0012","10.0671","0.0013","90","","90","","120","","1717","0.3","293","1","293","1","300000","","300000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0641","0.0362","","","0.0752","0.0802","","","","","","1.017","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312457","14.1078","0.0008","14.1078","0.0008","10.2256","0.0009","90","","90","","120","","1762.5","0.2","257","3","257","3","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0412","0.0349","","","0.0861","0.0885","","","","","","1.071","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312481","15.0056","0.0005","7.4101","0.0003","9.6803","0.0004","90","","90","","90","","1076.38","0.07","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","nitro-pentaammine-Co(III)-bromide-nitrate","nitro-pentaammine-Co(III)-bromide-nitrate","","- Br Co H15 N7 O5 -","- Br Co H15 N7 O5 -","- Br4 Co4 H60 N28 O20 -","4","0.5","","Kalinina, Polina P.; Marchuk, Alexander S.; Sahoo, Subash; Zakharov, Boris A.; Boldyreva, Elena V.","A comparison of the isostructural [Co(NH<sub>3</sub>)<sub>5</sub>NO<sub>2</sub>]XNO<sub>3</sub> and [Co(NH<sub>3</sub>)<sub>5</sub>ONO]XNO<sub>3</sub>, X = Cl<sup>-</sup> or Br<sup>-</sup> in relation to nitro-nitrito linkage isomerization and photomechanical effects.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002816","","","0.71073","MoKα","","0.0635","0.0553","","","0.151","0.1576","","","","","","1.129","","","","has coordinates,has Fobs","291769","2024-05-08","01:53:00",""
"2312482","14.7201","0.0008","7.5516","0.0005","9.6879","0.0007","90","","90","","90","","1076.91","0.12","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","nitrito-pentaammine-Co(III)-bromide-nitrate","nitrito-pentaammine-Co(III)-bromide-nitrate","","- Br Co H15 N7 O5 -","- Br Co H15 N7 O5 -","- Br4 Co4 H60 N28 O20 -","4","0.5","","Kalinina, Polina P.; Marchuk, Alexander S.; Sahoo, Subash; Zakharov, Boris A.; Boldyreva, Elena V.","A comparison of the isostructural [Co(NH<sub>3</sub>)<sub>5</sub>NO<sub>2</sub>]XNO<sub>3</sub> and [Co(NH<sub>3</sub>)<sub>5</sub>ONO]XNO<sub>3</sub>, X = Cl<sup>-</sup> or Br<sup>-</sup> in relation to nitro-nitrito linkage isomerization and photomechanical effects.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002816","","","0.71073","MoKα","","0.0971","0.0703","","","0.1858","0.2062","","","","","","1.092","","","","has coordinates,has Fobs","291769","2024-05-08","01:53:01",""
"2312486","9.3283","0.0003","9.8379","0.0003","12.9148","0.0003","90","","101.405","0.003","90","","1161.8","0.06","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H9 Cl2 N5 O -","- C9 H9 Cl2 N5 O -","- C36 H36 Cl8 N20 O4 -","4","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","0.71073","MoKα","","0.0576","0.0407","","","0.1093","0.1148","","","","","","0.999","","","","has coordinates","291812","2024-05-11","01:45:15",""
"2312487","7.6894","0.0003","11.3816","0.0004","15.9147","0.0005","90","","92.71","0.003","90","","1391.26","0.09","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C11 H13 Cl2 N5 O -","- C11 H13 Cl2 N5 O -","- C44 H52 Cl8 N20 O4 -","4","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0413","0.0387","","","0.1077","0.1102","","","","","","1.064","","","","has coordinates","291812","2024-05-11","01:45:17",""
"2312488","21.268","0.009","10.45","0.003","19.085","0.007","90","","136.662","0.003","90","","2911","1.8","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H13 Cl2 N5 O -","- C11 H13 Cl2 N5 O -","- C88 H104 Cl16 N40 O8 -","8","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","0.71073","MoKα","","0.0877","0.0413","","","0.0936","0.1034","","","","","","0.817","","","","has coordinates,has disorder","291812","2024-05-11","01:45:17",""
"2312489","7.1227","0.0006","10.6434","0.001","10.9101","0.0013","94.031","0.009","100.823","0.009","107.105","0.008","769.47","0.14","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H13 Cl2 N5 O -","- C12 H13 Cl2 N5 O -","- C24 H26 Cl4 N10 O2 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","0.71073","MoKα","","0.0527","0.0412","","","0.117","0.1219","","","","","","1.076","","","","has coordinates","291812","2024-05-11","01:45:17",""
"2312490","10.5757","0.001","12.8768","0.0019","15.0121","0.0017","90","","95.258","0.008","90","","2035.8","0.4","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H23 Cl2 N5 O2 -","- C15 H23 Cl2 N5 O2 -","- C60 H92 Cl8 N20 O8 -","4","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.1367","0.0801","","","0.2146","0.2719","","","","","","0.972","","","","has coordinates,has disorder","291812","2024-05-11","01:45:17",""
"2312491","10.8596","0.0009","11.4487","0.0013","15.5823","0.0014","98.562","0.008","101.242","0.007","115.425","0.01","1655.9","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H17 Cl2 N5 O -","- C13 H17 Cl2 N5 O -","- C52 H68 Cl8 N20 O4 -","4","2","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.097","0.0721","","","0.211","0.2492","","","","","","1.041","","","","has coordinates,has disorder","291812","2024-05-11","01:45:18",""
"2312492","7.437","0.003","10.302","0.003","14.811","0.003","79.7","0.02","85.34","0.03","88.71","0.03","1112.7","0.6","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C17 H27 Cl2 N5 O2 -","- C17 H27 Cl2 N5 O2 -","- C34 H54 Cl4 N10 O4 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.2764","0.125","","","0.2699","0.353","","","","","","0.827","","","","has coordinates","291812","2024-05-11","01:45:18",""
"2312493","7.6284","0.0008","8.5181","0.0009","14.519","0.0013","84.043","0.008","75.989","0.008","85.943","0.009","909.41","0.16","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H21 Cl2 N5 O2 -","- C14 H21 Cl2 N5 O2 -","- C28 H42 Cl4 N10 O4 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0722","0.0624","","","0.1888","0.2036","","","","","","1.06","","","","has coordinates,has disorder","291812","2024-05-11","01:45:18",""
"2312494","10.3096","0.0008","10.6257","0.0006","12.0489","0.0011","74.28","0.006","75.318","0.007","67.161","0.006","1154.46","0.16","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H17 Cl2 N7 -","- C23 H17 Cl2 N7 -","- C46 H34 Cl4 N14 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0525","0.043","","","0.1151","0.12","","","","","","0.926","","","","has coordinates","291812","2024-05-11","01:45:18",""
"2312495","7.9855","0.0004","8.6004","0.0005","10.9109","0.0007","69.598","0.006","82.227","0.005","82.015","0.005","692.48","0.07","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C11 H10 Cl2 N6 -","- C11 H10 Cl2 N6 -","- C22 H20 Cl4 N12 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0584","0.0564","","","0.1723","0.1758","","","","","","1.047","","","","has coordinates","291812","2024-05-11","01:45:18",""
"2312496","10.6626","0.0003","7.3529","0.0002","19.6714","0.0005","90","","92.096","0.002","90","","1541.23","0.07","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C11 H13 Cl2 N5 O S -","- C11 H13 Cl2 N5 O S -","- C44 H52 Cl8 N20 O4 S4 -","4","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0502","0.0422","","","0.1139","0.1176","","","","","","0.952","","","","has coordinates,has disorder","291812","2024-05-11","01:45:19",""
"2312497","10.2684","0.0012","10.7665","0.0006","14.9036","0.0012","71.197","0.006","78.435","0.008","74.957","0.007","1493.9","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H26 Cl4 N10 O3 -","- C24 H26 Cl4 N10 O3 -","- C48 H52 Cl8 N20 O6 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0924","0.0748","","","0.2061","0.2359","","","","","","1.077","","","","has coordinates","291812","2024-05-11","01:45:19",""
"2312498","5.876","0.003","5.876","0.003","9.418","0.005","90","","90","","120","","281.6","0.3","293","","293","","","","","","","","","4","P 63 m c","P 6c -2c","186","","","","- Ge4 N4 O4 Sn -","- Ge4 N4 O4 Sn -","- Ge8 N8 O8 Sn2 -","2","0.166667","","Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute","Crystal structures of two new high-pressure oxynitrides with composition SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002683","","electron","0.0197","electron","","0.1001","0.0942","","","0.1053","0.1064","","","","3.5927","3.5927","3.3713","","","","has coordinates","291814","2024-05-11","01:46:12",""
"2312499","5.839","0.001","5.839","0.001","9.365","0.002","90","","90","","120","","276.51","0.09","","","293","","","","","","","","","4","P 63 m c","P 6c -2c","186","","","","- Ge4.158 N4 O4 Sn0.842 -","- Ge4.16 N4 O4 Sn0.84 -","- Ge8.32 N8 O8 Sn1.68 -","2","0.166667","","Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute","Crystal structures of two new high-pressure oxynitrides with composition SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002683","","electron","0.0197","electron","","0.1158","0.1125","","","0.1333","0.1337","","","","4.9125","4.9125","4.8307","","","","has coordinates","291814","2024-05-11","01:46:12",""
"2312500","5.846","0.001","5.846","0.001","28.23","0.05","90","","90","","120","","835.5","1.5","","","293","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Ge24 N24 O24 Sn6 -","- Ge24 N24 O24 Sn6 -","- Ge24 N24 O24 Sn6 -","1","0.0277778","","Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute","Crystal structures of two new high-pressure oxynitrides with composition SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002683","","electron","0.0197","electron","","0.1243","0.1172","","","0.1379","0.1387","","","","5.2215","5.2215","5.0091","","","","has coordinates","291814","2024-05-11","01:46:12",""
"2312501","5.846","0.001","5.846","0.001","28.23","0.005","90","","90","","120","","835.5","0.3","","","293","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Ge24 N24 O24 Sn6 -","- Ge24 N24 O24 Sn6 -","- Ge24 N24 O24 Sn6 -","1","0.0277778","","Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute","Crystal structures of two new high-pressure oxynitrides with composition SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002683","","electron","0.0197","electron","","0.1651","0.1452","","","0.1591","0.1624","","","","4.3835","4.3835","3.6465","","","","has coordinates","291814","2024-05-11","01:46:13",""
"2312502","19.95","0.03","7.856","0.009","8.98","0.01","90","","100.12","0.02","90","","1386","3","293","","293","","","","","","","","synthesised by authors","5","C 1 2/c 1","-C 2yc","15","","","","- Cs4 H5 O16 P S3 -","- Cs4 H5 O16 P S3 -","- Cs12 H15 O48 P3 S9 -","3","0.375","","Makarova, Irina P.; Isakova, Natalia N.; Kalyukanov, Andrey I.; Gainutdinov, Radmir V.; Tolstikhina, Alla L.; Komornikov, Vladimir A.","Features of the crystal structure and surface of superprotonic conductor caesium hydrogen sulfate phosphate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624003470","","neutron","1.06","neutron","","0.1119","0.1119","","","0.1336","0.1336","","","","3.54","3.54","3.54","","","","has coordinates,has Fobs","291876","2024-05-16","01:51:15",""
"2312533","14.4914","0.0001","5.1924","0.0001","19.8863","0.0001","90","","91.457","0.001","90","","1495.86","0.03","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 N6 O3 S3 -","- C9 H12 N6 O3 S3 -","- C36 H48 N24 O12 S12 -","4","1","AW5087","Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna","Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","4","294","304","10.1107/S2052520624005055","","x-ray","1.54184","CuKα","","0.0269","0.0255","","","0.072","0.0732","","","","","","1.061","","","","has coordinates","293979","2024-08-06","22:02:20",""
"2312534","13.0291","0.0001","10.9297","0.0001","23.8029","0.0003","90","","102.897","0.001","90","","3304.12","0.06","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H31.32 Cl2 N7 O4.16 S3 -","- C29 H31.32 Cl2 N7 O4.16 S3 -","- C116 H125.28 Cl8 N28 O16.64 S12 -","4","1","AW5087","Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna","Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","4","294","304","10.1107/S2052520624005055","","x-ray","1.54184","CuKα","","0.0612","0.0573","","","0.1289","0.1307","","","","","","1.131","","","","has coordinates,has disorder","293979","2024-08-06","22:02:20",""
"2312535","8.7764","0.0003","15.8851","0.0006","16.5229","0.0006","88.869","0.003","80.569","0.003","74.929","0.003","2193.6","0.14","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C39 H31 Cl8 N7 O2 S3 -","- C39 H31 Cl8 N7 O2 S3 -","- C78 H62 Cl16 N14 O4 S6 -","2","1","AW5087","Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna","Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","4","294","304","10.1107/S2052520624005055","","x-ray","1.54184","CuKα","","0.056","0.0481","","","0.1371","0.1424","","","","","","1.072","","","","has coordinates","293979","2024-08-06","22:02:20",""
"2312594","7.3659","0.0002","7.3659","0.0002","32.2318","0.0018","90","","90","","90","","1748.78","0.12","296","2","296","2","","","","","","","","5","P 41 2 2","P 4w 2c","91","","","","- Ca5.79 K0.72 Na1.71 O19 Si6 -","- Ca5.786 K0.717 Na1.714 O19 Si6 -","- Ca23.144 K2.868 Na6.856 O76 Si24 -","4","0.5","DK5130","Kahlenberg, Volker; Krüger, Hannes; Garber, Sonja; Krüger, Biljana; Libowitzky, Eugen; Kröll, Stefanie; Hofer, Thomas S.; Gallmetzer, Josef M.; Purtscher, Felix R. S.","K<sub>0.72</sub>Na<sub>1.71</sub>Ca<sub>5.79</sub>Si<sub>6</sub>O<sub>19</sub> - the first oligosilicate based on [Si<sub>6</sub>O<sub>19</sub>]-hexamers and its stability compared to cyclosilicates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","474","487","10.1107/S2052520624007352","","x-ray","0.71073","MoKα","","0.0261","0.0237","","","0.058","0.0591","","","","","","1.114","","","","has coordinates","296747","2024-12-07","16:59:49",""
"2312595","13.4299","0.0022","12.4338","0.0022","14.4959","0.0024","90","","111.519","0.008","90","","2251.9","0.7","100","2","100","2","","","","","","","synthesized by authors, see text","5","P 1 21/c 1","-P 2ybc","14","[(Bg)(HV10O285-)]0.4/[(HGU+)(HV10O286-)]0.6(H2Met2+)2(H3O+) Octahydrate","imidodicarbonimidic diamide bis(dihydro-3-(diaminomethylidene)-1,1-dimethylguanidine) bis(μ~6~-oxo)-tetrakis(μ~3~-oxo)-tetradecakis(μ~2~-oxo)-octa-oxo- deca-vanadium(V) octahydrate","","- C10 H53 N14.4 O37.6 V10 -","- C10 H49.4 N14.4 O37.6 V10 -","- C20 H98.8 N28.8 O75.2 V20 -","2","0.5","","Chatkon, Aungkana; Haller, Kenneth J.; Haller, Joseph P.","Substitutional/positional disorder of biguanide and guanylurea in the structure of a decavanadate complex [(Bg)(HV<sub>10</sub>O<sub>28</sub><sup>5-</sup>)]<sub>0.4</sub>[(HGU<sup>+</sup>)(V<sub>10</sub>O<sub>28</sub><sup>6-</sup>)]<sub>0.6</sub>(H<sub>2</sub>Met<sup>2+</sup>)<sub>2</sub>(H<sub>3</sub>O<sup>+</sup>)·8H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","456","466","10.1107/S2052520624006929","","","0.71073","MoKα","","0.0378","0.0278","","","0.0676","0.0723","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","296750","2024-12-07","17:01:36",""
"2312623","8.6226","0.0003","8.9645","0.0003","12.8206","0.0005","81.491","0.003","71.357","0.003","65.064","0.004","851.36","0.06","150","2","150","","","","","","","","","6","P -1","-P 1","2","","","","- C6 H28 Co N6 O8.5 V2 -","- C6 H28 Co N6 O8.5 V2 -","- C12 H56 Co2 N12 O17 V4 -","2","1","","Vosegaard, Emilie Skytte; Mamakhel, Mohammad Aref Hasen; Parmar, Vijay Singh; Bertelsen, Andreas Dueholm; Iversen, Bo Brummerstedt","Synthesis and characterization of an organic-inorganic hybrid crystal: 2[Co(en)<sub>3</sub>](V<sub>4</sub>O<sub>13</sub>)·4H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","488","494","10.1107/S2052520624007509","","x-ray","0.71073","MoKα","","0.029","0.0272","","","0.0717","0.0727","","","","","","1.057","","","","has coordinates","296746","2024-12-07","16:59:37",""
"2312624","6.9525","0.0018","6.9525","0.0018","4.1962","0.0016","90","","90","","90","","202.83","0.11","293","2","293","2","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- C Mo Si2 Y2 -","- C Mo Si2 Y2 -","- C2 Mo2 Si4 Y4 -","2","0.125","","Vernière, Anne; Diop, Léopold V B; Sarr, Ibrahima; Schweitzer, Thierry; Malaman, Bernard","Crystal structure of new quaternary intermetallic compounds R<sub>2</sub>MoSi<sub>2</sub>C (R = Y, Gd).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","504","508","10.1107/S2052520624007017","","","0.71073","MoKα","","0.0323","0.0258","","","0.057","0.0589","","","","","","1.194","","","","has coordinates,has Fobs","296748","2024-12-07","16:59:58",""
"2312625","6.9945","0.0016","6.9945","0.0016","4.202","0.0014","90","","90","","90","","205.57","0.1","293","2","293","2","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- C Gd2 Mo Si2 -","- C Gd2 Mo Si2 -","- C2 Gd4 Mo2 Si4 -","2","0.125","","Vernière, Anne; Diop, Léopold V B; Sarr, Ibrahima; Schweitzer, Thierry; Malaman, Bernard","Crystal structure of new quaternary intermetallic compounds R<sub>2</sub>MoSi<sub>2</sub>C (R = Y, Gd).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","504","508","10.1107/S2052520624007017","","","0.71073","MoKα","","0.0209","0.0191","","","0.0371","0.0378","","","","","","1.133","","","","has coordinates,has Fobs","296748","2024-12-07","16:59:58",""
"2312626","6.0132","0.0006","6.0132","0.0006","6.513","0.0009","90","","90","","120","","203.95","0.04","100","","100","","","","","","","","","3","P 63/m","-P 6c","176","","Thiophosgene","","- C Cl2 S -","- C Cl2.0001 S0.9999 -","- C2 Cl4.0002 S1.9998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","","x-ray","1.54186","CuKα","K-L~2,3~","0.0595","0.0564","","","0.1343","0.1414","","","","","","1.191","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312627","5.947142","0.00002","5.947142","","6.236672","0.000026","90","","90","","120","","191.029","0.001","20","","20","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.06397","","0.99","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312628","5.948306","0.00002","5.948306","","6.241408","0.000026","90","","90","","120","","191.249","0.001","30","","30","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.07782","","0.99","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312629","5.94993","0.00002","5.94993","","6.248669","0.000027","90","","90","","120","","191.576","0.001","40","","40","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.06339","","0.99","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312630","5.951973","0.000012","5.951973","","6.257723","0.000015","90","","90","","120","","191.986","0.0006","50","","50","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.07479","","1.19","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312631","5.954232","0.000021","5.954232","","6.268135","0.000029","90","","90","","120","","192.451","0.0011","60","","60","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.07857","","0.99","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312632","5.956673","0.000022","5.956673","","6.279521","0.00003","90","","90","","120","","192.959","0.0012","70","","70","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.09428","","0.98","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312633","5.959287","0.000022","5.959287","","6.291645","0.000031","90","","90","","120","","193.501","0.0012","80","","80","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.0941","","0.98","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312634","5.961975","0.000023","5.961975","","6.304428","0.000031","90","","90","","120","","194.069","0.0012","90","","90","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.10944","","0.99","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312635","5.964911","0.000013","5.964911","","6.317775","0.000018","90","","90","","120","","194.672","0.0007","100","","100","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.10327","","1.16","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312636","5.967823","0.000025","5.967823","","6.331802","0.000035","90","","90","","120","","195.294","0.0014","110","","110","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.13634","","0.99","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312637","5.970876","0.000023","5.970876","","6.346393","0.000032","90","","90","","120","","195.945","0.0012","120","","120","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.1376","","1.01","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312638","5.973921","0.000022","5.973921","","6.361643","0.000032","90","","90","","120","","196.616","0.0012","130","","130","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.16635","","1.01","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312639","5.977085","0.000023","5.977085","","6.377402","0.000032","90","","90","","120","","197.312","0.0012","140","","140","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.16032","","1.01","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312640","5.98029","0.000013","5.98029","","6.393824","0.000018","90","","90","","120","","198.032","0.0007","150","","150","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.16813","","1.26","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312641","5.983549","0.000023","5.983549","","6.410593","0.000033","90","","90","","120","","198.768","0.0013","160","","160","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.21184","","1.02","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312642","5.986904","0.000024","5.986904","","6.42811","0.000034","90","","90","","120","","199.535","0.0013","170","","170","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.20657","","1.01","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312643","5.990647","0.000024","5.990647","","6.446911","0.000035","90","","90","","120","","200.369","0.0014","180","","180","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.19772","","1","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312644","5.994491","0.000024","5.994491","","6.46654","0.00004","90","","90","","120","","201.237","0.0015","190","","190","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.23554","","0.99","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312645","5.998426","0.000014","5.998426","","6.487189","0.000021","90","","90","","120","","202.144","0.0008","200","","200","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.20388","","1.22","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312646","6.0025","0.000025","6.0025","","6.50883","0.00004","90","","90","","120","","203.094","0.0015","210","","210","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.26668","","1.03","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312647","6.006775","0.000028","6.006775","","6.53172","0.00004","90","","90","","120","","204.099","0.0016","220","","220","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.2878","","1.02","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312648","6.011293","0.000031","6.011293","","6.55562","0.00005","90","","90","","120","","205.154","0.0019","230","","230","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","DQ5061","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","5","495","503","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.35552","","1.02","","","","","","","has coordinates","296749","2024-12-07","17:01:20",""
"2312665","34.434","0.006","3.41097","0.0001","28.253","0.009","90","","126.49","0.04","90","","2667.9","1.7","293","","293","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H2 K2 N10 O4 -","- C10 H2 K2 N10 O4 -","- C80 H16 K16 N80 O32 -","8","1","DK5131","Gaydamaka, A. A.; Rashchenko, S. V.","Crystal structure of the incommensurate modulated high-pressure phase of the potassium guaninate monohydrate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","676","681","10.1107/S2052520624008710","","x-ray","0.71073","MoKα","","0.2868","0.2119","","","0.3762","0.3914","","","","7.9005","7.9005","6.1716","","","","has coordinates,has Fobs","296753","2024-12-07","17:02:19",""
"2312698","6.6308","0.0002","12.4415","0.0003","12.6936","0.0003","90","","100.074","0.002","90","","1031.04","0.05","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H16 N2 O4 S2 -","- C5 H16 N2 O4 S2 -","- C20 H64 N8 O16 S8 -","4","1","","Charkin, Dmitri O.; Banaru, Alexandru M.; Ivanov, Semen A.; Kireev, Vadim E.; Aksenov, Sergey M.","A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S<sub>2</sub>O<sub>3</sub>·H<sub>2</sub>O versus 1-methylpiperazinediium·S<sub>2</sub>O<sub>3</sub>·3H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","706","714","10.1107/S2052520624007443","","x-ray","0.71073","MoKα","","0.0395","0.0242","","","0.0237","0.0254","","","","1.24","1.24","1.13","","","","has coordinates,has Fobs","296752","2024-12-07","17:01:58",""
"2312699","15.3506","0.0003","7.363","0.0002","16.3573","0.0003","90","","90.237","0.0017","90","","1848.79","0.07","105","8","105","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C10 H32 N4 O6 S2 -","- C10 H32 N4 O6 S2 -","- C40 H128 N16 O24 S8 -","4","1","","Charkin, Dmitri O.; Banaru, Alexandru M.; Ivanov, Semen A.; Kireev, Vadim E.; Aksenov, Sergey M.","A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S<sub>2</sub>O<sub>3</sub>·H<sub>2</sub>O versus 1-methylpiperazinediium·S<sub>2</sub>O<sub>3</sub>·3H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","706","714","10.1107/S2052520624007443","","x-ray","0.71073","MoKα","","0.035","0.0233","","","0.0235","0.0247","","","","1.36","1.36","1.26","","","","has coordinates,has Fobs","296752","2024-12-07","17:01:58",""
"2312700","6.5047","0.0002","7.171","0.0002","13.9389","0.0004","81.8901","0.0009","81.0672","0.0009","86.6887","0.0009","635.45","0.03","294","2","294","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H12 F N3 O5 -","- C13 H12 F N3 O5 -","- C26 H24 F2 N6 O10 -","2","1","YH5039","Kanagavel, Manimurugan; Balasubramanian, Sridhar; Nechipadappu, Sunil Kumar","Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","793","806","10.1107/S2052520624010278","","","0.71073","MoKα","","0.0529","0.0423","","","0.1151","0.1233","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","296755","2024-12-07","17:02:44",""
"2312701","9.632","0.006","8.42","0.006","16.959","0.012","90","","96.781","0.015","90","","1365.8","1.6","294","2","294","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","","","- C11 H8 Cl F N4 O5 -","- C11 H8 Cl F N4 O5 -","- C44 H32 Cl4 F4 N16 O20 -","4","1","YH5039","Kanagavel, Manimurugan; Balasubramanian, Sridhar; Nechipadappu, Sunil Kumar","Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","793","806","10.1107/S2052520624010278","","","0.71073","MoKα","","0.11","0.0771","","","0.2145","0.2313","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","296755","2024-12-07","17:02:44",""
"2312702","7.2912","0.0001","9.3029","0.0002","10.7855","0.0002","110.756","0.0006","99.6967","0.0007","95.2484","0.0008","665.19","0.02","294","2","294","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H11 F2 N6 O3 -","- C11 H11 F2 N6 O3 -","- C22 H22 F4 N12 O6 -","2","1","YH5039","Kanagavel, Manimurugan; Balasubramanian, Sridhar; Nechipadappu, Sunil Kumar","Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","793","806","10.1107/S2052520624010278","","","0.71073","MoKα","","0.0849","0.0561","","","0.1528","0.1787","","","","","","1.034","","","","has coordinates,has Fobs","296755","2024-12-07","17:02:44",""
"2312703","7.2415","0.0002","10.1036","0.0003","10.6423","0.0003","111.517","0.001","99.093","0.002","110.41","0.005","641.36","0.05","294","2","294","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H22 F4 N12 O6 -","- C22 H22 F4 N12 O6 -","- C22 H22 F4 N12 O6 -","1","0.5","YH5039","Kanagavel, Manimurugan; Balasubramanian, Sridhar; Nechipadappu, Sunil Kumar","Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","793","806","10.1107/S2052520624010278","","","0.71073","MoKα","","0.0748","0.0469","","","0.1266","0.1472","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","296755","2024-12-07","17:02:44",""
"2312704","7.252","0.004","36.579","0.014","10.195","0.006","90","","107.559","0.016","90","","2578","2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H24 F3 N9 O7 -","- C24 H24 F3 N9 O7 -","- C96 H96 F12 N36 O28 -","4","1","YH5039","Kanagavel, Manimurugan; Balasubramanian, Sridhar; Nechipadappu, Sunil Kumar","Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","793","806","10.1107/S2052520624010278","","","0.71073","MoKα","","0.0981","0.0656","","","0.1655","0.1808","","","","","","1.073","","","","has coordinates,has Fobs","296755","2024-12-07","17:02:44",""
"2312705","9.7136","0.0012","23.759","0.003","19.9289","0.0017","90","","103.035","0.011","90","","4480.8","0.9","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C40 H32.6 Cu4 Mo4 N8 O16.3 -","- C40 H32.6 Cu4 Mo4 N8 O16.3 -","- C160 H130.4 Cu16 Mo16 N32 O65.2 -","4","1","YV5021","Moya, Marielsys; Liendo-Polanco, Gustavo R; Atencio, Reinaldo; Silva, Pedro; Henao, Jose A.; Bruno-Colmenares, Julia","Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","782","792","10.1107/S2052520624009934","","","0.71075","MoKα","","0.0868","0.0616","","","0.1568","0.168","","","","","","0.926","","","","has coordinates,has disorder,has Fobs","296756","2024-12-07","17:03:32",""
"2312706","5.612","0.0001","5.7724","0.0001","12.4665","0.0003","95.99","0.002","93.999","0.002","110.227","0.002","374.444","0.014","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","","","- C10 H9 Cu2 Mo2 N2 O8.5 -","- C10 H8 Cu2 Mo2 N2 O8 -","- C10 H8 Cu2 Mo2 N2 O8 -","1","0.5","","Moya, Marielsys; Liendo-Polanco, Gustavo R; Atencio, Reinaldo; Silva, Pedro; Henao, Jose A.; Bruno-Colmenares, Julia","Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","782","792","10.1107/S2052520624009934","","x-ray","1.54184","CuKα","","0.0278","0.0275","","","0.0719","0.0721","","","","","","1.093","","","","has coordinates,has Fobs","296756","2024-12-07","17:03:32",""
"2312707","11.694","0.0003","9.0285","0.0002","21.3258","0.0004","90","","90","","90","","2251.56","0.09","100","0.5","100","0.5","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C40 H32.8 Cu4 Mo4 N8 O15.4 -","- C40 H32 Cu4 Mo4 N8 O15 -","- C80 H64 Cu8 Mo8 N16 O30 -","2","0.25","","Moya, Marielsys; Liendo-Polanco, Gustavo R; Atencio, Reinaldo; Silva, Pedro; Henao, Jose A.; Bruno-Colmenares, Julia","Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","782","792","10.1107/S2052520624009934","","x-ray","0.71073","MoKα","","0.0351","0.0284","","","0.0712","0.0763","","","","","","1.084","","","","has coordinates,has disorder,has Fobs","296756","2024-12-07","17:03:32",""
"2312708","10.86409","0.00018","11.244","0.0002","21.9304","0.0003","90","","94.1363","0.0014","90","","2671.95","0.07","100","0.14","100","0.14","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C40 H32 Cu4 Mo8 N8 O26 -","- C40 H32 Cu4 Mo8 N8 O26 -","- C80 H64 Cu8 Mo16 N16 O52 -","2","0.5","","Moya, Marielsys; Liendo-Polanco, Gustavo R; Atencio, Reinaldo; Silva, Pedro; Henao, Jose A.; Bruno-Colmenares, Julia","Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","782","792","10.1107/S2052520624009934","","x-ray","0.71073","MoKα","","0.0284","0.023","","","0.0461","0.0494","","","","","","1.071","","","","has coordinates","296756","2024-12-07","17:03:32",""
"2312709","5.76","0.0001","7.9063","0.0001","17.6186","0.0003","90","","97.412","0.002","90","","795.65","0.02","99.8","0.6","99.8","0.6","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C17 H23 I N2 -","- C17 H23 I N2 -","- C34 H46 I2 N4 -","2","1","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","1.54184","CuKα","","0.0293","0.0285","","","0.0702","0.0707","","","","","","1.04","","","","has coordinates,has Fobs","296757","2024-12-07","17:04:53",""
"2312710","24.6407","0.0005","8.3854","0.0001","11.0576","0.0002","90","","92.245","0.002","90","","2282.99","0.07","100.01","0.1","100.01","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H32 I2 N2 O3 -","- C18 H32 I2 N2 O3 -","- C72 H128 I8 N8 O12 -","4","0.5","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","1.54184","CuKα","","0.0355","0.0345","","","0.0937","0.0946","","","","","","1.097","","","","has coordinates,has disorder,has Fobs","296757","2024-12-07","17:05:05",""
"2312711","9.7562","0.0004","13.3158","0.0003","18.6498","0.0005","72.055","0.002","86.424","0.003","73.147","0.003","2205","0.13","100","0.2","100","0.2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H50 I6 N2 O4 S4 -","- C26 H50 I6 N2 O4 S4 -","- C52 H100 I12 N4 O8 S8 -","2","1","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","0.71073","MoKα","","0.0484","0.0328","","","0.0743","0.0852","","","","","","1.088","","","","has coordinates,has disorder,has Fobs","296757","2024-12-07","17:05:07",""
"2312712","25.1134","0.0003","8.387","0.0001","11.857","0.0002","90","","90","","90","","2497.39","0.06","100.01","0.1","100.01","0.1","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C22 H42 N2 O10 -","- C22 H42 N2 O10 -","- C88 H168 N8 O40 -","4","0.5","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","1.54184","CuKα","","0.0524","0.0495","","","0.1375","0.1407","","","","","","1.094","","","","has coordinates,has Fobs","296757","2024-12-07","17:05:07",""
"2312713","24.8529","0.0003","8.3869","0.0001","11.939","0.0001","90","","90","","90","","2488.55","0.05","100","0.1","100","0.1","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C22 H40 N2 O10 -","- C22 H40 N2 O10 -","- C88 H160 N8 O40 -","4","0.5","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","1.54184","CuKα","","0.0609","0.0587","","","0.1628","0.1647","","","","","","1.064","","","","has coordinates,has Fobs","296757","2024-12-07","17:05:07",""
"2312714","9.0744","0.0001","17.4077","0.0002","25.1209","0.0007","92.859","0.002","94.838","0.002","101.799","0.001","3861.35","0.13","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C108 H224 N12 O70 V12 -","- C108 H224 N12 O70 V12 -","- C108 H224 N12 O70 V12 -","1","0.5","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","1.54184","CuKα","","0.1279","0.1236","","","0.3152","0.3227","","","","","","1.48","","","","has coordinates,has disorder,has Fobs","296757","2024-12-07","17:05:07",""
"2312715","12.9176","0.0002","8.8157","0.0002","15.5173","0.0002","90","","99.836","0.002","90","","1741.1","0.05","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H48 N2 O14 -","- C34 H48 N2 O14 -","- C68 H96 N4 O28 -","2","0.5","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","1.54184","CuKα","","0.0324","0.0304","","","0.081","0.083","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","296757","2024-12-07","17:05:07",""
"2312716","10.0218","0.0004","11.3143","0.0004","13.6143","0.0004","92.431","0.003","90.386","0.003","113.564","0.004","1413.25","0.1","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C60 H80 N4 O18 -","- C60 H80 N4 O18 -","- C60 H80 N4 O18 -","1","0.5","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","1.54184","CuKα","","0.0835","0.0686","","","0.1999","0.21","","","","","","1.127","","","","has coordinates,has Fobs","296757","2024-12-07","17:05:07",""
"2312717","17.1314","0.0001","17.1314","0.0001","35.164","0.0002","90","","90","","90","","10320.1","0.1","100","0.1","100","0.1","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C54 H54 N2 Na2 O18 -","- C54 H54 N2 Na2 O18 -","- C432 H432 N16 Na16 O144 -","8","1","AW5097","Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.","Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","751","759","10.1107/S2052520624009818","","x-ray","1.54184","CuKα","","0.078","0.0759","","","0.1896","0.191","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","296757","2024-12-07","17:05:07",""
"2312718","3.7244","0.0017","13.05","0.006","14.982","0.007","71.986","0.004","83.86","0.005","85.624","0.005","687.8","0.5","20","2","20","2","","","","","","","","3","P -1","-P 1","2","quercetin dihydrate","quercetin dihydrate","","- C15 H13.968 O8.984 -","- C15 H13.96 O8.98 -","- C30 H27.92 O17.96 -","2","1","","Bibila Mayaya Bisseyou, Yvon; Wright, Jonathan; Jelsch, Christian","Conformational disorder in quercetin dihydrate revealed from ultrahigh-resolution synchrotron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","766","781","10.1107/S2052520624010011","","","0.15815","synchrotron","","0.0339","0.0198","","","0.0386","0.0414","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","296758","2024-12-07","17:05:15",""
"2312719","13.5137","0.0004","10.2904","0.0004","9.3838","0.0003","90","","90","","90","","1304.92","0.08","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cu0 H O13 P3 Pb5 -","- H O13 P3 Pb5 -","- H4 O52 P12 Pb20 -","4","0.5","RM5078","Xu, Mingyu; Wang, Haozhe; Vojvodin, Cameron; Yarava, Jayasubba Reddy; Wang, Tuo; Xie, Weiwei","Polymorphism of Pb<sub>5</sub>(PO<sub>4</sub>)<sub>3</sub>OH<sub>δ</sub> within the LK-99 mixture.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","746","750","10.1107/S2052520624010023","","","0.71073","MoKα","","0.0811","0.0402","","","0.0681","0.0758","","","","","","1.047","","","","has coordinates","296760","2024-12-07","17:05:52",""
"2312726","5.93384","0.00004","11.38318","0.00007","8.23818","0.00005","90","","90","","90","","556.456","0.006","299","","299","","","","","","","","","3","C m c e","-C 2ac 2","64","","","Ni3V2O8","- Ni3 O8 V2 -","- Ni3 O8 V2 -","- Ni12 O32 V8 -","4","0.25","DK5132","Aziz, Fiza; Paszkowicz, Wojciech; Minikayev, Roman; Martin, Christine; Kozlowski, Miroslaw; Teisseyre, Henryk","Crystal structure of nickel orthovanadate (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299 (3) K and 1323 (8) K: an X-ray diffraction study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","715","723","10.1107/S2052520624006966","powder diffraction","","1.54052","CuKα~1","","","","","","","","","8.4117","3.4","","","","","","","has coordinates,has Fobs","296743","2024-12-07","16:21:04",""
"2312727","5.9324","0.00006","11.38492","0.00012","8.23893","0.00009","90","","90","","90","","556.457","0.01","299","","299","","","","","","","","","3","C m c e","-C 2ac 2","64","","","Ni3V2O8","- Ni3 O8 V2 -","- Ni3 O8 V2 -","- Ni12 O32 V8 -","4","0.25","","Aziz, Fiza; Paszkowicz, Wojciech; Minikayev, Roman; Martin, Christine; Kozlowski, Miroslaw; Teisseyre, Henryk","Crystal structure of nickel orthovanadate (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299 (3) K and 1323 (8) K: an X-ray diffraction study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","715","723","10.1107/S2052520624006966","powder diffraction","","1.5406","CuKα~1~~2~","","","","","","","","","9.5439","1.7","","","","","","","has coordinates,has Fobs","296743","2024-12-07","16:21:04",""
"2312728","6.02077","0.00007","11.48838","0.00013","8.32611","0.00009","90","","90","","90","","575.908","0.011","1323","","1323","","","","","","","","","3","C m c e","-C 2ac 2","64","","","Ni3V2O8","- Ni3 O8 V2 -","- Ni3 O8 V2 -","- Ni12 O32 V8 -","4","0.25","","Aziz, Fiza; Paszkowicz, Wojciech; Minikayev, Roman; Martin, Christine; Kozlowski, Miroslaw; Teisseyre, Henryk","Crystal structure of nickel orthovanadate (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299 (3) K and 1323 (8) K: an X-ray diffraction study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","715","723","10.1107/S2052520624006966","powder diffraction","","1.5406","CuKα~1~~2~","","","","","","","","","11.4969","1.65","","","","","","","has coordinates,has Fobs","296743","2024-12-07","16:21:04",""
"5000003","5.593","0.005","9.827","0.01","11.808","0.011","90","","90","","90","","649","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C4 H10 N2 O4 -","- C4 H10 N2 O4 -","- C16 H40 N8 O16 -","4","1","","Verbist, J. J.; Lehmann, M. S.; Koetzle, T. F.; Hamilton, W. C.","Precision neutron diffraction structure determination of protein and nucleic acid components. VI. The crystal and molecular structure of the amino acid L-asparagine monohydrate","Acta Crystallographica Section B","1972","28","10","3006","3013","10.1107/S0567740872007368","","","","","","","","","","","","","","","","","","","","","has coordinates","175294","2020-10-21","18:00:00",""
"5000004","7.617","0.001","6.982","0.001","5.142","0.001","90","","99.84","0.02","90","","269.44","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C4 H7 N O4 -","- C4 H7 N O4 -","- C8 H14 N2 O8 -","2","1","","Derissen, J. L.; Endeman, H. J.; Peerdeman, A. F.","The crystal and molecular structure of L-aspartic acid","Acta Crystallographica Section B","1968","24","10","1349","1354","10.1107/S0567740868004280","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000006","16.02","0.01","7.762","0.006","5.119","0.004","90","","90","","90","","636.53","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Koetzle, T. F.; Frey, M. N.; Lehmann, M. S.; Hamilton, W. C.","Precision neutron diffraction structure determination of protein and nucleic acid components. XIII. Molecular and crystal structure of the amino acid L-glutamine","Acta Crystallographica Section B","1973","29","11","2571","2575","10.1107/S0567740873007028","","","","","","","","","","","","","","","","","","","","","has coordinates","175294","2020-10-21","18:00:00",""
"5000007","5.151","0.006","11.789","0.019","13.347","0.02","90","","90","","90","","810.5","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 Cl N O4 -","- C5 H10 Cl N O4 -","- C20 H40 Cl4 N4 O16 -","4","1","A09243","Sequeira, A.; Rajagopal, H.; Chidambaram, R.","A neutron diffraction study of the structure of L-glutamic acid.HCl","Acta Crystallographica Section B","1972","28","8","2514","2519","10.1107/S0567740872006399","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000009","5.172","0.005","7.384","0.007","9.474","0.01","90","","97.162","","90","","358.99","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H9 N3 O2 -","- C6 H9 N3 O2 -","- C12 H18 N6 O4 -","2","1","","Madden, J. J.; McGandy, E. L.; Seeman, N. C.; Harding, M. M.; Hoy, A.","The crystal structure of the monoclinic form of L-histidine","Acta Crystallographica Section B","1972","28","8","2382","2389","10.1107/S056774087200617X","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000011","7.492","0.001","13.32","0.004","5.879","0.001","90","","97.79","0.01","90","","581.27","","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H19 Cl N2 O4 -","- C6 H19 Cl N2 O4 -","- C12 H38 Cl2 N4 O8 -","2","1","","Koetzle, T. F.; Lehmann, M. S.; Verbist, J. J.; Hamilton, W. C.","Precision neutron diffraction structure determination of protein and nucleic acid components. VII. The crystal and molecular structure of the amino acid L-lysine monohydrochloride dihydrate","Acta Crystallographica Section B","1972","28","","3207","3214","10.1107/S0567740872007757","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000013","27.763","0.017","7.059","0.004","5.38","0.005","90","","90","","90","","1054.37","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 Cl N O2 -","- C9 H12 Cl N O2 -","- C36 H48 Cl4 N4 O8 -","4","1","","Al-Karaghouli, A. R.; Koetzle, T. F.","Neutron diffraction study of L-phenylalanine hydrochloride","Acta Crystallographica Section B","1975","31","10","2461","2465","10.1107/S0567740875007807","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000015","8.599","0.005","9.348","0.003","5.618","0.002","90","","90","","90","","451.59","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Kistenmacher, T. J.; Rand, G. A.; Marsh, R. E.","Refinements of the crystal structures of DL-serine and anhydrous L-serine","Acta Crystallographica Section B","1974","30","11","2573","2578","10.1107/S0567740874007618","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000018","4.825","0.001","10.282","0.002","11.823","0.001","90","","99.3","","90","","578.84","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C10 H13 N5 O4 -","- C10 H13 N5 O4 -","- C20 H26 N10 O8 -","2","1","","Lai, T. F.; Marsh, R. E.","The crystal structure of adenosine","Acta Crystallographica Section B","1972","28","7","1982","1989","10.1107/S0567740872005394","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000020","17.518","0.003","11.502","0.001","6.658","0.001","90","","98.17","0.03","90","","1327.92","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C10 H17 N5 O7 -","- C10 H17 N5 O7 -","- C40 H68 N20 O28 -","4","2","","Thewalt, U.; Bugg, C. E.; Marsh, R. E.","The crystal structure of guanosine dihydrate and inosine dihydrate","Acta Crystallographica Section B","1970","26","8","1089","1101","10.1107/S0567740870003667","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000021","4.86","0.005","13.91","0.01","16.32","0.01","90","","90","","90","","1103.27","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H14 N2 O5 -","- C10 H14 N2 O5 -","- C40 H56 N8 O20 -","4","1","","Young, D. W.; Tollin, P.; Wilson, H. R.","The crystal and molecular structure of thymidine","Acta Crystallographica Section B","1969","25","8","1423","1432","10.1107/S056774086900416X","","","","","","","","","","","","","","","","","","","","","has coordinates","175309","2020-10-21","18:00:00",""
"5000022","11.159","0.002","14.461","0.002","4.821","0.001","90","","101.15","0.02","90","","763.28","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C12 H18 N2 O10 -","- C12 H13 N2 O10 -","- C24 H26 N4 O20 -","2","1","","Morikawa, K.; Torii, K.; Iitaka, Y.; Tsuboi, M.","Uridine-5-oxyacetic acid methyl ester monohydrate","Acta Crystallographica Section B","1975","31","4","1004","1007","10.1107/S0567740875004384","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000023","15.78","0.004","13.74","0.004","9.682","0.003","90","","96.23","0.03","90","","2086.83","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 Cl2 -","- C12 H8 Cl2 -","- C96 H64 Cl16 -","8","2","","Brock, C. P.; Kuo, M. S.; Levy, H. A.","4,4'-Dichlorobiphenyl: crystal packing in para-substituted biphenyls","Acta Crystallographica Section B","1978","34","3","981","985","10.1107/S0567740878004586","","","","","","","","","","","","","","","","","","","","","has coordinates","187363","2020-10-21","18:00:00",""
"5000024","13.372","0.002","10.497","0.003","11.992","0.002","90","","90","","90","","1683.27","","","","","","","","","","","","","2","P b c n","-P 2n 2ab","60","","","","- C12 Cl10 -","- C24 Cl20 -","- C96 Cl80 -","4","0.5","","Pedersen, B.","Decachlorobiphenyl, C~12~Cl~10~: the crystal and molecular structure","Acta Crystallographica Section B","1975","31","12","2931","2933","10.1107/S0567740875009314","","","","","","","","","","","","","","","","","","","","","has coordinates","175309","2020-10-21","18:00:00",""
"5000031","12.055","0.003","19.28","0.003","6.63","0.002","90","","90","","90","","1540.95","","","","","","","","","","","","","3","P 21 21 2","P 2 2ab","18","","","","- C18 H25 O2.499 -","- C18 H26 O2.5 -","- C72 H104 O10 -","4","1","","Busetta, B.; Hospital, M.","Structure cristalline et moleculaire de l'oestradiol hemihydrate","Acta Crystallographica Section B","1972","28","2","560","567","10.1107/S0567740872002754","","","","","","","","","","","","","","","","","","","","","has coordinates","175323","2020-10-21","18:00:00",""
"5000032","10.043","0.005","18.424","0.005","7.787","0.005","90","","90","","90","","1440.85","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C18 H22 O2 -","- C18 H22 O2 -","- C72 H88 O8 -","4","1","","Busetta, B.; Courseille, C.; Hospital, M.","Structure cristallines et moleculaires de trois formes polymorphes de l'oestrone","Acta Crystallographica Section B","1973","29","2","298","313","10.1107/S0567740873002384","","","","","","","","","","","","","","","","","","","","","has coordinates","175323","2020-10-21","18:00:00",""
"5000038","5.1291","0.0008","5.1291","0.0008","5.1291","0.0008","90","","90","","90","","134.9","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","Zirconium oxide (1/2.12)","Arkelite","- O2 Zr -","- O2.12 Zr -","- O8.48 Zr4 -","4","0.0208333","","Martin, U; Boysen, H; Frey, F","Neutron powder investigation of tetragonal and cubic stabilized zirconia, TZP and CSZ, at temperatures up to 1400 K","Acta Crystallographica Section B","1993","49","3","403","413","10.1107/S0108768192011297","","","","","","0.051","","","","","","","","","","","","","","","has coordinates","201983","2020-10-21","18:00:00",""
"5000063","12.817","0.016","5.628","0.007","11.465","0.015","90","","111.22","0.1","90","","770.94","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C6 H8 O7 -","- C6 H8 O7 -","- C24 H32 O28 -","4","1","","Glusker, J. P.; Minkin, J. A.; Patterson, A. L.","X-ray crystal analysis of the substrates of aconitase. IX. A refinement of the structure of anhydrous citric acid","Acta Crystallographica Section B","1969","25","6","1066","1072","10.1107/S0567740869003542","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000065","8.088","0.002","9.204","0.004","10.034","0.015","90","","90","","90","","746.95","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Kanters, J. A.; Roelofsen, G.; Alblas, B. P.; Meinders, I.","The crystal and molecular structure of β-d-fructose, with emphasis on anomeric effect and hydrogen-bond interactions","Acta Crystallographica Section B","1977","33","3","665","672","10.1107/S0567740877004439","","","","","","","","","","","","","","","","","","","","","has coordinates","175342","2020-10-21","18:00:00",""
"5000078","9.22","0.03","12.66","0.03","12.67","0.03","89.7","0.3","43.9","0.3","98.6","0.3","1000.08","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C4 H3 F N2 O2 -","- C4 H3 F N2 O2 -","- C32 H24 F8 N16 O16 -","8","4","","Fallon, III, L.","The crystal and molecular structure of 5-fluorouracil","Acta Crystallographica Section B","1973","29","11","2549","2556","10.1107/S0567740873006989","","","","","","","","","","","","","","","","","","","","","has coordinates","187371","2020-10-21","18:00:00",""
"5000084","11.319","0.002","22.803","0.004","7.381","0.002","90","","90","","90","","1905.09","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H29 F O4 -","- C22 H29 F O4 -","- C88 H116 F4 O16 -","4","1","","Dupont, L.; Dideberg, O.; Campsteyn, H.","Structure cristalline de la l7-désoxyméthasone, C~22~H~29~O~4~F","Acta Crystallographica Section B","1974","30","2","514","516","10.1107/S0567740874003086","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000102","8.743","0.002","13.364","0.003","13.147","0.003","90","","108.66","0.01","90","","1455.37","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H19 N O3 -","- C17 H19 N O3 -","- C68 H76 N4 O12 -","4","1","","Grynpas, M.; Lindley, P. F.","The crystal and molecular structure of 1-piperoylpiperidine","Acta Crystallographica Section B","1975","31","11","2663","2667","10.1107/S0567740875008412","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000111","14.172","0.007","34.209","0.018","10.481","0.005","94.64","0.04","90.67","0.04","96.32","0.04","5032.77","","","","","","","","","","","","","3","P 1","P 1","1","","","","- C27 H46 O -","- C27 O -","- C216 O8 -","8","8","","Shieh, H.-S.; Hoard, L. G.; Nordman, C. E.","The structure of cholesterol","Acta Crystallographica Section B","1981","37","8","1538","1543","10.1107/S0567740881006523","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000131","15.294","0.002","7.732","0.001","12.379","0.001","90","","101.64","0.01","90","","1433.75","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C5 H6 N4 O S -","- C5 H6 N4 O S -","- C40 H48 N32 O8 S8 -","8","1","","Sletten, E.; Sletten, J.; Jensen, L. H.","The crystal and molecular structure of 6-mercaptopurine monohydrate","Acta Crystallographica Section B","1969","25","7","1330","1338","10.1107/S0567740869004018","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000140","11.02","0.004","6.795","0.001","14.964","0.004","90","","124.15","0.02","90","","927.31","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C6 H2 Cl N3 O6 -","- C6 H2 Cl N3 O6 -","- C24 H8 Cl4 N12 O24 -","4","1","","Willis, J. S.; Stewart, J. M.; Ammon, H. L.; Preston, H. S.; Gluyas, R. E.; Harris, P. M.","The crystal structure of picryl chloride","Acta Crystallographica Section B","1971","27","4","786","793","10.1107/S0567740871002929","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000142","6.106","0.006","23.24","0.02","5.168","0.005","90","","90","","90","","733.36","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H4 N2 O5 -","- C6 H4 N2 O5 -","- C24 H16 N8 O20 -","4","1","","Kagawa, T.; Kawai, R.; Kashino, S.; Haisa, M.","The crystal and molecular structure of 2,4-dinitrophenol","Acta Crystallographica Section B","1976","32","12","3171","3175","10.1107/S0567740876009886","","","","","","","","","","","","","","","","","","","","","has coordinates","175351","2020-10-21","18:00:00",""
"5000144","17.6152","0.0005","24.8502","0.0007","3.588","0.0001","90","","90","","90","","1570.62","","","","","","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C H4 N4 O2 -","- C H4 N4 O2 -","- C16 H64 N64 O32 -","16","1","","Choi, C. S.","Refinement of 2-nitroguanidine by neutron powder diffraction","Acta Crystallographica Section B","1981","37","10","1955","1957","10.1107/S0567740881007735","","","","","","","","","","","","","","","","","","","","","has coordinates","176451","2020-10-21","18:00:00",""
"5000148","13.182","0.002","11.574","0.002","10.709","0.002","90","","90","","90","","1633.86","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Choi, C. S.; Prince, E.","The crystal structure of cyclotrimethylenetrinitramine","Acta Crystallographica Section B","1972","28","9","2857","2862","10.1107/S0567740872007046","","","","","","","","","","","","","","","","","","","","","has coordinates","175351","2020-10-21","18:00:00",""
"5000150","9.78","0.01","26.94","0.01","12.82","0.01","90","","90","","90","","3377.73","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C6 H3 N3 O6 -","- C6 H3 N3 O6 -","- C96 H48 N48 O96 -","16","2","","Choi, C. S.; Abel, J. E.","The crystal structure of 1,3,5-trinitrobenzene by neutron diffraction","Acta Crystallographica Section B","1972","28","1","193","201","10.1107/S0567740872002067","","","","","","","","","","","","","","","","","","","","","has coordinates","175351","2020-10-21","18:00:00",""
"5000151","12.6077","0.0004","12.6077","0.0004","10.1147","0.0015","90","","90","","120","","1392.37","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","","","- C6 H4.339 N3 O8.669 -","- C10 H5 N5 O16.6667 -","- C60 H30 N30 O100 -","6","0.5","","Pierce-Butler, M.","Structures of 2,4,6-trinitro-1.3-benzenediol 2/3-hydrate and 2,4,6-trinitro-1,3,5-benzenetriol 2/3-hydrate","Acta Crystallographica Section B","1982","38","12","3097","3100","10.1107/S0567740882010954","","","","","","","","","","","","","","","","","","","","","has coordinates","175351","2020-10-21","18:00:00",""
"5000152","9.543","0.001","8.201","0.001","7.498","","90","","124.25","0.01","90","","485.05","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C H5 N3 O4 -","- C H5 N3 O4 -","- C4 H20 N12 O16 -","4","1","","Worsham, Jr, J. E.; Busing, W. R.","The crystal structure of uronium nitrate (urea nitrate) by neutron diffraction","Acta Crystallographica Section B","1969","25","3","572","578","10.1107/S0567740869002573","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000153","4.74","0.01","15.53","0.02","7.19","0.01","90","","122.4","0.1","90","","446.88","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C H6 N4 S -","- C H6 N4 S -","- C4 H24 N16 S4 -","4","1","","Braibanti, A.; Tiripicchio, A.; Camellini, M. T.","Crystal and molecular structure of thiocarbohydrazide","Acta Crystallographica Section B","1969","25","11","2286","2290","10.1107/S0567740869005589","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000154","13.29","","13.49","","6.83","","90","","90","","90","","1224.5","","","","","","","","","","","","","4","P c n b","-P 2b 2ac","60","","","","- C5 H8 N4 O12 -","- C9 H16 N8 O24 -","- C36 H64 N32 O96 -","4","0.5","","Cady, H. H.; Larson, A. C.","Pentaerythritol tetranitrate II: its crystal structure and transformation to PETN I; an algorithm for refinement of crystal structures with poor data","Acta Crystallographica Section B","1975","31","7","1864","1869","10.1107/S0567740875006383","","","","","","","","","","","","","","","","","","","","","has coordinates","175351","2020-10-21","18:00:00",""
"5000158","13.105","0.007","4.921","0.002","10.183","0.003","90","","97.4","0.03","90","","651.23","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C12 H22 O4 -","- C24 H44 O8 -","- C48 H88 O16 -","2","0.5","","Vanier, M.; Brisse, F.","Nouvel affinement de la structure de l'acide dodécanedioïque","Acta Crystallographica Section B","1982","38","2","643","645","10.1107/S0567740882003641","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000165","16.77","0.03","4.83","0.006","15.85","0.02","90","","115.4","0.1","90","","1159.73","","","","","","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C15 H13 N O -","- C15 H13 N O -","- C60 H52 N4 O4 -","4","1","","Haisa, M.; Kashino, S.; Ueno, T.; Shinozaki, N.; Matsuzaki, Y.","The structures of N-aromatic amides: p-acetanisidide, N-2-naphthylacetamide and N-2-fluorenylacetamide","Acta Crystallographica Section B","1980","36","10","2306","2311","10.1107/S0567740880008631","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000166","10.256","0.001","8.678","0.002","8.558","0.001","90","","121","0.1","90","","652.88","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C8 H8 O -","- C8 H8 O -","- C32 H32 O4 -","4","1","","Tanimoto, Y.; Kobayashi, H.; Nagakura, S.; Saito, Y.","The crystal structure of acetophenone at 154 K","Acta Crystallographica Section B","1973","29","9","1822","1826","10.1107/S0567740873005583","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000168","8.5526","0.0012","6.0158","0.0011","11.172","0.0016","90","","124.596","0.015","90","","473.168","","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","Anthracene","","- C14 H10 -","- C28 H20 -","- C56 H40 -","2","0.5","","Brock, C. P.; Dunitz, J. D.","Temperature dependence of thermal motion in crystalline anthracene","Acta Crystallographica Section B","1990","46","6","795","806","10.1107/S0108768190008382","","","","","","","4.4","","","4.4","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000169","19.28","0.02","7.78","0.01","9.57","0.01","90","","112.39","0.1","90","","1327.27","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C6 H11 N O -","- C6 H11 N O -","- C48 H88 N8 O8 -","8","1","","Winkler, F. K.; Dunitz, J. D.","Medium-ring compounds. XIX. Caprolactam: structure refinement","Acta Crystallographica Section B","1975","31","1","268","269","10.1107/S0567740875002440","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000173","5.7","0.02","11.71","0.03","18.13","0.03","90","","99.07","0.5","90","","1194.99","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C7 H8 O -","- C7 H7 O -","- C56 H56 O8 -","8","2","","Bois, C.","Structure du p-crésol à basse témperature","Acta Crystallographica Section B","1970","26","12","2086","2092","10.1107/S0567740870005411","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000181","8.441","0.002","6.14","0.001","9.438","0.001","90","","97.96","0.01","90","","484.44","","","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- C14 H10 -","- C14 H10 -","- C28 H20 -","2","1","","Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B.","Orientational disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K","Acta Crystallographica Section B","1990","46","6","830","832","10.1107/S0108768190007510","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000183","5.488","0.003","7.663","0.004","8.564","0.004","90","","90","","90","","360.16","","","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","","","- C H4 N2 S -","- C H8 N4 S -","- C4 H32 N16 S4 -","4","0.5","","Takahashi, I.; Onodera, A.; Shiozaki, Y.","Structural changes of thiourea in connection with its phase transitions: reappraisal of rigidity and libration of the molecule","Acta Crystallographica Section B","1990","46","5","661","664","10.1107/S0108768190006012","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000192","47.1","0.08","5.26","0.01","31.14","0.06","90","","132.9","0.2","90","","5651.43","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C11 H23 Br O -","- C11 Br O -","- C198 Br18 O18 -","18","9","","Rosen, L. S.; Hybl, A.","The crystal structure of 11-bromoundecanol","Acta Crystallographica Section B","1972","28","2","610","617","10.1107/S0567740872002833","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5910043","7.728","0.001","9.817","0.003","7.52","0.001","90","","100.5","","90","","561","0.2","","","97","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Cytosine monohydrate","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C16 H28 N12 O8 -","4","1","AN0103","M. Eisenstein","Static deformation densities for cytosine and adenine","Acta Crystallographica Section B","1988","44","4","412","426","10.1107/S0108768188002356","","","","","","","0.0341","","","0.0341","","","","","","","","","","","has coordinates","177123","2020-10-21","18:00:00",""
"5910086","15.566","0.001","15.566","0.001","3.746","0.001","90","","90","","120","","786.1","0.2","","","","","","","","","","","","3","P -3","-P 3","147","","Potassium Tetratungstate","","- K2 O13 W4 -","- K1.99993 O13 W4 -","- K5.9998 O39 W12 -","3","0.5","","Okada, K.; Marumo, F.; Iwai, S. I.","The crystal structure of K2 W4 O13","Acta Crystallographica B (24,1968-38,1982)","1978","34","11","3193","3195","10.1107/S0567740878014739","","","","","","0.081","","","","","","","","","","","","","","","has coordinates","177123","2020-10-21","18:00:00",""
"5910115","5.377","0.004","6.882","0.005","8.255","0.008","90","","102.2","0.1","90","","298.6","0.4","","","87","","","","","","","","","3","P 1 c 1","P -2yc","7","","Ethanol","","- C2 H6 O -","- C2 H6 O -","- C8 H24 O4 -","4","2","A13077","P.-G. Jönsson","Hydrogen bond studies. CXIII. The crystal structure of ethanol at 87 K","Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem.","1976","32","","232","235","10.1107/S0567740876002653","","","","","","","0.028","","","0.028","","","","","","","","","","","has coordinates","177123","2020-10-21","18:00:00",""
"6000092","7.9602","","5.6779","","5.6967","","90","","90.047","","90","","257.47","","","","","","","","","","","","","4","I2/m","","","","","","- Co O6 Pb2 W -","","","","","","Baldinozzi, G.; Calvarin, G.; Sciau, P.; Grebille, D.; Suard, E.","Neutron Rietveld refinement of the incommensurate phase of the ordered perovskite Pb2CoWO6","Acta Crystallographica B","2000","56","4","570","576","10.1107/S0108768100000677","","","","","","","","","","","","","","","","","","","","","","188498","2020-10-21","18:00:00",""
"6000193","12.8902","0.0001","12.8902","0.0001","12.8902","0.0001","90","","90","","90","","2141.8","0.03","295","","","","","","","","","","","3","F m -3 m","-F 4 2 3","","","","","- C13 H36 Si4 -","- C130.6 Si48 -","- C522.4 Si192 -","4","0.0208333","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","0.82488","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"6000194","13.5218","0.0001","13.5218","0.0001","13.5218","0.0001","90","","90","","90","","2472.31","0.03","295","","","","","","","","","","","3","F m -3 m","-F 4 2 3","","","","","- C12 H36 Si5 -","- C120 Si49 -","- C480 Si196 -","4","0.0208333","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","1.14946","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"6000195","13.17158","0.00006","13.17158","0.00006","13.17158","0.00006","90","","90","","90","","2285.14","0.018","200","","200","","","","","","","","","3","P 21 3","P 2ac 2ab 3","","","","","- C12 H36 Si5 -","- C18 H54 Si5 -","- C72 H216 Si20 -","4","0.333333","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","1.14946","synchrotron","","","","","","","","","","","","","","","","","has coordinates","188515","2020-10-21","18:00:00",""
"6000196","12.609","0.003","12.609","0.003","12.609","0.003","90","","90","","90","","2004.7","0.8","150","","150","","","","","","","","","3","P 21 3","P 2ac 2ab 3","","","","","- C13 H36 Si4 -","- C19 H54 Si4 -","- C76 H216 Si16 -","4","0.333333","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","0.82488","synchrotron","","","","","","","","","","","","","","","","","has coordinates","188515","2020-10-21","18:00:00",""
"6000197","12.7876","0.0001","12.7876","0.0001","12.7876","0.0001","90","","90","","90","","2091.06","0.03","260","","260","","","","","","","","","3","P a -3","-P 2ac 2ab 3","","","","","- C13 H36 Si4 -","- C19 Si4 -","- C76 Si16 -","4","0.166667","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","0.82488","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176292","2020-10-21","18:00:00",""
"6000198","16.96","0.0006","8.1382","0.0002","11.781","0.0002","90","","104.777","0.002","90","","1572.28","0.07","120","1","120","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4,6-Tri-isopropylbenzenesulfonamide","","- C15 H25 N O2 S -","- C15 H25 N O2 S -","- C60 H100 N4 O8 S4 -","4","1","FG0009","Tremayne, Maryjane; MacLean, Elizabeth J.; Tang, Chiu C.; Glidewell, Christopher","2,4,6-Triisopropylbenzenesulfonamide: Monte Carlo structure solution from X-ray powder diffraction data for a molecular system containing four independent asymmetric rotors","Acta Crystallographica Section B","1999","55","6","1068","1074","10.1107/S0108768199006060","","","1.3","synchrotron","","","","","","","","","","2.97","","","","","","","has coordinates","188515","2020-10-21","18:00:00",""
"6000447","11.026","","11.026","","11.026","","90","","90","","90","","1340.46","","","","473","","","","","","","","","5","F","","","","","","- C8 H24 N2 O4 S -","","","","","","Malchus, M.; Jansen, M.","Structural investigations of the phase transitions of tetramethylammonium sulfate","Acta Crystallographica B","1998","54","4","494","502","10.1107/S0108768197018351","","","","","","","","","","","","","","","","","","","","","","188597","2020-10-21","18:00:00",""
"6000571","7.7801","","8.1392","","7.7219","","90","","110.872","","90","","456.89","","","","300","","","","","","","","","4","P 1 21/c 1","","","","","","- Cs D O4 S -","","","","","","Belushkin, A. V.; David, W. I. F.; Ibberson, R. M.; Shuvalov, L. A.","High-resolution neutron powder diffraction studies of the structure of CsDSO4","Acta Crystallographica B","1991","47","2","161","166","10.1107/S010876819001076X","","","","","","","","","","","","","","","","","","","","","","188602","2020-10-21","18:00:00",""
"6000576","7.1743","","7.0967","","8.8323","","90","","90","","90","","449.69","","","","","","","","","","","","","4","P b m a","","","","","","- C D6 I N -","","","","","","Yamamuro, O.; Matsuo, T.; Suga, H.; David, W. I. F.; Ibberson, R. M.; Leadbetter, A. J.","Neutron-diffraction and calorimetric studies of methylammonium iodide","Acta Crystallographica B","1992","48","3","329","336","10.1107/S0108768192000260","","","","","","","","","","","","","","","","","","","","","","188606","2020-10-21","18:00:00",""
"9007500","12","","6.26","","17.08","","90","","110","","90","","1205.67","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","Xanthoconite","- Ag3 As S3 -","- Ag3 As S3 -","- Ag24 As8 S24 -","8","1","","Engel, P.; Nowacki, W.","Die kristallstruktur von Ag3AsS3","Acta Crystallographica, Section B","1968","24","","77","81","10.1107/S056774086800172X","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007501","5.592","","13.029","","7.341","","90","","97.05","","90","","530.808","","","","","","","","","","","","Synthetic","4","C 1 c 1","C -2yc","9","","","Bonattite","- Cu H6 O7 S -","- Cu H6 O7 S -","- Cu4 H24 O28 S4 -","4","1","","Zahrobsky, R. F.; Baur, W. H.","On the crystal chemistry of salt hydrates. V. The determination of the crystal structure of CuSO4*3H2O (bonattite) Locality: synthetic","Acta Crystallographica, Section B","1968","24","","508","513","10.1107/S0567740868002748","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:20:56",""
"9007502","10.526","","17.872","","7.136","","90","","100.13","","90","","1321.5","","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","Zincobotryogen","- Fe1.08 H11.25 Mg0.2 Mn0.25 O16 S2 Zn0.47 -","- Fe1.08 H15 Mg0.2 Mn0.25 O16 S2 Zn0.47 -","- Fe4.32 H60 Mg0.8 Mn O64 S8 Zn1.88 -","4","1","","Susse P","Die kristallstruktur des botryogens Locality: Rammelsberg mine near Goslar, Germany","Acta Crystallographica, Section B","1968","24","","760","767","10.1107/S0567740868003171","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007503","8.7126","","5.8108","","18.5214","","90","","90","","90","","937.686","","","","","","","","","","","","","11","P n m m :2","-P 2c 2bc","59","","","Ardennite","- Al4.3 As0.905 Ca0.47 Cu0.06 Fe0.2 H4 Mg Mn3.53 O28 Si5 V0.095 -","- Al4.3 As0.905 Ca0.47 Cu0.06 Fe0.2 H6 Mg Mn3.53 O28 Si5 V0.095 -","- Al8.6 As1.81 Ca0.94 Cu0.12 Fe0.4 H12 Mg2 Mn7.06 O56 Si10 V0.19 -","2","0.25","","Donnay G; Allmann R","Si3O10 groups in the crystal structure of ardennite","Acta Crystallographica, Section B","1968","24","","845","855","10.1107/S0567740868003274","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:09",""
"9007504","7.6","","13.29","","8.24","","90","","109.6","","90","","784.049","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- As2 H8 O9 -","- As2 H8 O9 -","- As8 H32 O36 -","4","1","","Worzala, H.","Die kristallstruktur des arsensaurehydrates 2H3AsO4.H2O","Acta Crystallographica, Section B","1968","24","","987","991","10.1107/S0567740868003602","","","","","","","","","","","","","","","","","","","","","has coordinates","283962","2023-05-23","09:03:55",""
"9007505","22.186","","6.25","","21.853","","90","","113.36","","90","","2781.81","","","","","","","","","","","","Laurion mine, Greece","6","C 1 2/c 1","-C 2yc","15","","","Serpierite","- Ca Cu2.64 H12 O17 S2 Zn1.36 -","- Ca Cu2.64 H12 O17 S2 Zn1.36 -","- Ca8 Cu21.12 H96 O136 S16 Zn10.88 -","8","1","","Sabelli, C.; Zanazzi, P. F.","The crystal structure of serpierite","Acta Crystallographica, Section B","1968","24","","1214","1221","10.1107/S0567740868004000","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007506","10.335","","10.978","","5.76","","90","","90","","90","","653.516","","","","","","","","","","","","Fort Dauphin, Madagascar","6","P b n m","-P 2c 2ab","62","","","Grandidierite","- Al3 B Fe0.1 Mg0.9 O9 Si -","- Al3 B Fe0.1 Mg0.9 O9 Si -","- Al12 B4 Fe0.4 Mg3.6 O36 Si4 -","4","0.5","","Stephenson, D. A.; Moore, P. B.","The crystal structure of grandidierite, (Mg,Fe)Al3SiBO9","Acta Crystallographica, Section B","1968","24","","1518","1522","10.1107/S0567740868004577","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007507","6.8368","","6.2619","","6.7916","","90","","90","","90","","290.758","","","","","","","","","","","","Synthetic","3","C m c m","-C 2c 2","63","","","Ferruccite","- B F4 Na -","- B F4 Na -","- B4 F16 Na4 -","4","0.25","","Brunton, G.","Refinement of the structure of NaBF4","Acta Crystallographica, Section B","1968","24","","1703","1704","10.1107/S0567740868004905","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007508","8.6588","","5.48","","7.0299","","90","","90","","90","","333.57","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","Avogadrite","- B F4 K -","- B F4 K -","- B4 F16 K4 -","4","0.5","","Brunton, G.","The crystal structure of KBF4","Acta Crystallographica, Section B","1969","25","","2161","2162","10.1107/S0567740869005309","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007509","8.83","","5.9","","19.17","","90","","97.12","","90","","990.998","","","","","","","","","","","","","7","A 1 2/m 1","-A 2y","12","","","Pumpellyite-(Mg)","- Al2.71 Ca1.9 Fe0.15 H3 Mg0.45 O14 Si2.79 -","- Al2.71 Ca1.9 Fe0.15 H3 Mg0.45 O14 Si2.79 -","- Al10.84 Ca7.6 Fe0.6 H12 Mg1.8 O56 Si11.16 -","4","0.5","","Galli, E.; Alberti, A.","On the crystal structure of pumpellyite","Acta Crystallographica, Section B","1969","25","","2276","2281","10.1107/S0567740869005565","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9007510","7.873","","12.467","","8.583","","90","","90","","90","","842.445","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","","Stephanite","- Ag5 S4 Sb -","- Ag5 S4 Sb -","- Ag20 S16 Sb4 -","4","0.5","","Ribar, B.; Nowacki, W.","Die kristallstruktur von stephanit, [SbS3|S|Ag5]","Acta Crystallographica, Section B","1970","26","","201","207","10.1107/S0567740870002157","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007511","7.0591","","6.8906","","7.2006","","97.43","","103.55","","87.75","","337.625","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Weilite","- As2 Ca2 H2 O8 -","- As2 Ca2 H2 O8 -","- As4 Ca4 H4 O16 -","2","1","","Ferraris, G.; Chiari, G.","The crystal structure of CaHAsO4 (weilite)","Acta Crystallographica, Section B","1970","26","","403","409","10.1107/S0567740870002467","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007512","5.79","","6.57","","5.51","","102.27","","108.67","","90.3","","193.428","","","","","","","","","","","","Foote Mine, North Carolina, USA","5","P -1","-P 1","2","","","Fairfieldite","- Ca2 H4 Mn O10 P2 -","- Ca2 H4 Mn O10 P2 -","- Ca2 H4 Mn O10 P2 -","1","0.5","","Fanfani, L.; Nunzi, A.; Zanazzi, P. F.","The crystal structure of fairfieldite","Acta Crystallographica, Section B","1970","26","","640","645","10.1107/S0567740870002893","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007513","5.114","","5.082","","5.127","","70.27","","74","","58.47","","106.089","","","","","","","","","","","","Synthetic","3","P -1","-P 1","2","","","Nordstrandite","- Al H3 O3 -","- Al H3 O3 -","- Al2 H6 O6 -","2","1","","Bosmans, H. J.","Unit cell and crystal structure of nordstrandite, Al(OH)3","Acta Crystallographica, Section B","1970","26","","649","652","10.1107/S0567740870002911","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007514","7.89","","7.84","","11.01","","90","","90","","90","","681.052","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","Anilite","- Cu7 S4 -","- Cu7 S4 -","- Cu28 S16 -","4","0.5","","Koto, K.; Morimoto, N.","The crystal structure of anilite","Acta Crystallographica, Section B","1970","26","","915","924","10.1107/S0567740870003370","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007515","9.401","","11.025","","10.674","","90","","95.5","","90","","1101.22","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- As H15 Na2 O11 -","- As H15 Na2 O11 -","- As4 H60 Na8 O44 -","4","1","","Baur, W. H.; Khan, A. A.","On the crystal chemistry of salt hydrates. VI. The crystal structures of disodium hydrogen orthoarsenate heptahydrate and of disodium hydrogen orthophosphate heptahydrate","Acta Crystallographica, Section B","1970","26","","1584","1596","10.1107/S0567740870004521","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007516","9.258","","11.007","","10.437","","90","","95.61","","90","","1058.47","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- H15 Na2 O11 P -","- H15 Na2 O11 P -","- H60 Na8 O44 P4 -","4","1","","Baur, W. H.; Khan, A. A.","On the crystal chemistry of salt hydrates. VI. The crystal structures of disodium hydrogen orthoarsenate heptahydrate and of disodium hydrogen orthophosphate heptahydrate","Acta Crystallographica, Section B","1970","26","","1584","1596","10.1107/S0567740870004521","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007517","7.407","","6.436","","6.154","","90","","90","","90","","293.37","","","","","","","","","","","","Butte, Montana, USA","3","P m n 21","P 2ac -2","31","","","Enargite","- As Cu3 S4 -","- As Cu3 S4 -","- As2 Cu6 S8 -","2","0.5","","Adiwidjaja, G.; Lohn, J.","Strukturverfeinerung von enargit, Cu3AsS4","Acta Crystallographica, Section B","1970","26","","1878","1879","10.1107/S0567740870005034","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007518","5.9745","","15.434","","6.2797","","90","","114.83","","90","","525.525","","","","","","","","","","","","Andreasberg, Harz Mts, Lower Saxony, Germany","4","I 1 a 1","I -2ya","9","","","Pharmacolite","- As Ca H5 O6 -","- As Ca H5 O6 -","- As4 Ca4 H20 O24 -","4","1","","Ferraris, G.; Jones, D. W.; Yerkess, J.","Determination of hydrogen atom positions in the crystal structure of pharmacolite, CaHAsO4(H2O)2, by neutron diffraction","Acta Crystallographica, Section B","1971","27","","349","354","10.1107/S0567740871002206","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007519","18.331","","9.012","","5.949","","90","","90","","90","","982.769","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","Ylid","- C11 H10 O2 S -","- C11 H10 O2 S -","- C44 H40 O8 S4 -","4","1","","Christensen, A. T.; Thom, E.","The crystal structure of 2-dimenthylsulfuranylidene-1,3-indanedione","Acta Crystallographica, Section B","1971","27","","581","586","10.1107/S0567740871002590","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007520","9.4157","","9.4233","","9.4047","","90","","90","","90","","834.45","","","","","","","","","","","","","2","P c a b","-P 2bc 2ac","61","","","","- Mn2 O3 -","- Mn2 O3 -","- Mn32 O48 -","16","2","","Geller, S.","Structures of alpha-Mn203, (MnO.983Fe0.017)203 and (Mn0.37Fe0.63)2O3 and relation to magnetic ordering","Acta Crystallographica, Section B","1971","27","","821","828","10.1107/S0567740871002966","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007521","9.4146","","9.4146","","9.4146","","90","","90","","90","","834.46","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","","Bixbyite","- Fe0.034 Mn1.966 O3 -","- Fe0.034 Mn1.966 O3 -","- Fe0.544 Mn31.456 O48 -","16","0.333333","","Geller, S.","Structures of alpha-Mn203, (MnO.983Fe0.017)203 and (Mn0.37Fe0.63)2O3 and relation to magnetic ordering Sample: (MnO.983Fe0.017)203","Acta Crystallographica, Section B","1971","27","","821","828","10.1107/S0567740871002966","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007522","9.4126","","9.4126","","9.4126","","90","","90","","90","","833.928","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","","Bixbyite","- Fe1.26 Mn0.74 O3 -","- Fe1.26 Mn0.74 O3 -","- Fe20.16 Mn11.84 O48 -","16","0.333333","","Geller, S.","Structures of alpha-Mn203, (MnO.983Fe0.017)203 and (Mn0.37Fe0.63)2O3 and relation to magnetic ordering Sample: (Mn0.37Fe0.63)2O3","Acta Crystallographica, Section B","1971","27","","821","828","10.1107/S0567740871002966","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007523","11.526","","11.526","","13.589","","90","","90","","120","","1563.42","","","","","","","","","","","","Synthetic","4","R 3 c :H","R 3 -2""c","161","","","Acetamide","- C2 H5 N O -","- C2 H5 N O -","- C36 H90 N18 O18 -","18","1","","Denne, W. A.; Small, R. W. H.","A refinement of the structure of rhombohedral acetamide","Acta Crystallographica, Section B","1971","27","","1094","1098","10.1107/S0567740871003583","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007524","11.608","","4.0279","","11.275","","90","","90","","90","","527.172","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","Aikinite","- Bi Cu Pb S3 -","- Bi Cu Pb S3 -","- Bi4 Cu4 Pb4 S12 -","4","0.5","","Kohatsu, I.; Wuensch, B. J.","The crystal structure of aikinite, PbCuBiS3 Note: B(3,3) altered for Pb and Cu, in order to reproduce Biso","Acta Crystallographica, Section B","1971","27","","1245","1252","10.1107/S0567740871003819","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007525","7.437","","5.664","","18.843","","90","","101.38","","90","","778.122","","","","","","","","","","","","Kangerdluarsuk, Greenland","12","P 1 21/c 1","-P 2ybc","14","","","Rinkite","- Al0.089 Ca3.368 Ce1.048 F3 Fe0.212 K0.064 Na2.178 Nb0.327 O15 Si4 Ti0.515 Zr0.069 -","- Al0.089 Ca3.368 Ce1.048 F3 Fe0.212 K0.064 Na2.178 Nb0.327 O15 Si4 Ti0.515 Zr0.069 -","- Al0.178 Ca6.736 Ce2.096 F6 Fe0.424 K0.128 Na4.356 Nb0.654 O30 Si8 Ti1.03 Zr0.138 -","2","0.5","","Galli, E.; Alberti, A.","The crystal structure of rinkite","Acta Crystallographica, Section B","1971","27","","1277","1284","10.1107/S056774087100387X","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007526","7.0069","","7.0069","","6.4637","","90","","90","","90","","317.346","","","","","","","","","","","","","3","I -4 2 d","I -4 2bw","122","","","Willemite","- O4 Si Zn2 -","- O4 Si Zn2 -","- O16 Si4 Zn8 -","4","0.25","","Marumo, F.; Syono, Y.","The crystal structure of Zn2SiO4-II, a high-pressure phase of willemite","Acta Crystallographica, Section B","1971","27","","1868","1870","10.1107/S0567740871005004","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007527","11.89","","11.89","","12.671","","90","","90","","120","","1551.33","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","","","- H15.479 Na6.335 O32.335 P2 -","- H48 Na6.335 O32.335 P2 -","- H96 Na12.67 O64.67 P4 -","2","0.166667","","Tillmanns, E.; Baur, W. H.","On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts","Acta Crystallographica, Section B","1971","27","","2124","2132","10.1107/S0567740871005454","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007528","12.038","","12.038","","12.833","","90","","90","","120","","1610.53","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","","","- H15.454 Na6.31 O32.31 V2 -","- H48 Na6.31 O32.31 V2 -","- H96 Na12.62 O64.62 V4 -","2","0.166667","","Tillmanns, E.; Baur, W. H.","On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts","Acta Crystallographica, Section B","1971","27","","2124","2132","10.1107/S0567740871005454","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007529","12.017","","12.017","","12.783","","90","","90","","120","","1598.66","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","","","- As2 H15.404 Na6.26 O32.26 -","- As2 H48 Na6.26 O32.26 -","- As4 H96 Na12.52 O64.52 -","2","0.166667","","Tillmanns, E.; Baur, W. H.","On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts","Acta Crystallographica, Section B","1971","27","","2124","2132","10.1107/S0567740871005454","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007530","4.179","","4.179","","2.6649","","90","","90","","90","","46.54","","","","","","","","","","","","Meteor Crater, Arizona, USA","2","P 42/m n m","-P 4n 2n","136","","","Stishovite","- O2 Si -","- O2 Si -","- O4 Si2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007531","4.5941","","4.5941","","2.9589","","90","","90","","90","","62.45","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","Rutile","- O2 Ti -","- O2 Ti -","- O4 Ti2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007532","4.3975","","4.3975","","2.8625","","90","","90","","90","","55.355","","","","","","","","","","","","Synthetic","2","P 42/m n m","-P 4n 2n","136","","","Argutite","- Ge O2 -","- Ge O2 -","- Ge2 O4 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007533","4.738","","4.738","","3.1865","","90","","90","","90","","71.533","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","Cassiterite","- O2 Sn -","- O2 Sn -","- O4 Sn2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007534","4.6213","","4.6213","","3.0159","","90","","90","","90","","64.409","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","Sellaite","- F2 Mg -","- F2 Mg -","- F4 Mg2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007535","4.8738","","4.8738","","3.3107","","90","","90","","90","","78.642","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- F2 Mn -","- F2 Mn -","- F4 Mn2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007536","4.6945","","4.6945","","3.3097","","90","","90","","90","","72.94","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- F2 Fe -","- F2 Fe -","- F4 Fe2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007537","4.6954","","4.6954","","3.1774","","90","","90","","90","","70.051","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- Co F2 -","- Co F2 -","- Co2 F4 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007538","4.6498","","4.6498","","3.0838","","90","","90","","90","","66.674","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- F2 Ni -","- F2 Ni -","- F4 Ni2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007539","4.7048","","4.7048","","3.1338","","90","","90","","90","","69.367","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- F2 Zn -","- F2 Zn -","- F4 Zn2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007540","4.421","","4.421","","2.917","","90","","90","","90","","57.013","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- Cr O2 -","- Cr O2 -","- Cr2 O4 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures Note: data from Cloud et al (1962)","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007541","4.4919","","4.4919","","3.1066","","90","","90","","90","","62.682","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- O2 Ru -","- O2 Ru -","- O4 Ru2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures Note: data from Boman (1970)","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007542","4.5003","","4.5003","","3.1839","","90","","90","","90","","64.483","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- O2 Os -","- O2 Os -","- O4 Os2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures Note: data from Boman (1970)","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007543","4.9568","","4.9568","","3.3866","","90","","90","","90","","83.208","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","Plattnerite","- O2 Pb -","- O2 Pb -","- O4 Pb2 -","2","0.125","","Baur, W. H.; Khan, A. A.","Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures Note: data from Leciejewicz and Padlo (1962)","Acta Crystallographica, Section B","1971","27","11","2133","2139","10.1107/S0567740871005466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007544","8.195","","8.195","","8.195","","90","","90","","90","","550.36","","","","","","","","","","","","Bou-Azzer, Morocco","4","I m -3","-I 2 2 3","204","","","Skutterudite","- As3 Co0.87 Fe0.11 Ni0.13 -","- As3 Co0.87 Fe0.11 Ni0.13 -","- As24 Co6.96 Fe0.88 Ni1.04 -","8","0.166667","","Mandel, N.; Donohue, J.","The refinement of the crystal structure of skutterudite, CoAs3","Acta Crystallographica, Section B","1971","27","","2288","2289","10.1107/S0567740871005727","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007545","6.904","","16.161","","7.935","","90","","90","","90","","885.352","","","","","","","","","","","","Synthetic","4","P c n b","-P 2b 2ac","60","","","Haidingerite","- As Ca H3 O5 -","- As Ca H3 O5 -","- As8 Ca8 H24 O40 -","8","1","","Ferraris, G.; Jones, D. W.; Yerkess, J.","A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite) Sample: neutron refinement Locality: synthetic","Acta Crystallographica, Section B","1972","28","","209","214","10.1107/S0567740872002080","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:47",""
"9007546","6.904","","16.161","","7.935","","90","","90","","90","","885.352","","","","","","","","","","","","Synthetic","4","P c n b","-P 2b 2ac","60","","","Haidingerite","- As Ca H2 O5 -","- As Ca H2 O5 -","- As8 Ca8 H16 O40 -","8","1","","Ferraris, G.; Jones, D. W.; Yerkess, J.","A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite) Sample: X-ray refinement Locality: synthetic","Acta Crystallographica, Section B","1972","28","","209","214","10.1107/S0567740872002080","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007547","8.413","","13.039","","6.219","","90","","90","","90","","682.206","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- Cr H4 N Na O6 -","- Cr H4 N Na O6 -","- Cr4 H16 N4 Na4 O24 -","4","1","","Khan, A. A.; Baur, W. H.","Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate and a discussion of the ammonium ion","Acta Crystallographica, Section B","1972","28","","683","693","10.1107/S0567740872003024","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007548","11.49","","23.66","","8.62","","90","","90","","90","","2343.38","","","","","","","","","","","","Synthetic","5","P b c a","-P 2ac 2ab","61","","","Schertelite","- H10 Mg N2 O12 P2 -","- H10 Mg N2 O12 P2 -","- H80 Mg8 N16 O96 P16 -","8","1","","Khan, A. A.; Baur, W. H.","Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate and a discussion of the ammonium ion","Acta Crystallographica, Section B","1972","28","","683","693","10.1107/S0567740872003024","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007549","7.7053","","5.3673","","12.1212","","90","","90.451","","90","","501.277","","","","","","","","","","","","Synthetic","4","P 1 21/n 1","-P 2yn","14","","","Nesquehonite","- C H6 Mg O6 -","- C H6 Mg O6 -","- C4 H24 Mg4 O24 -","4","1","","Stephan, G. W.; MacGillavry, C. H.","The crystal structure of nesquehonite, MgCO3*3H2O","Acta Crystallographica, Section B","1972","28","","1031","1033","10.1107/S0567740872003668","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007550","20.87","","6.135","","22.191","","90","","102.73","","90","","2771.44","","","","","","","","","","","","Herrengrund, Hungary","5","P 1 21/c 1","-P 2ybc","14","","","Devilline","- Ca Cu4 H12 O17 S2 -","- Ca Cu4 H12 O17 S2 -","- Ca8 Cu32 H96 O136 S16 -","8","2","","Sabelli, C.; Zanazzi, P. F.","The crystal structure of devillite Note: z-coordinate of Cu7 altered to match reported bond lengths","Acta Crystallographica, Section B","1972","28","","1182","1189","10.1107/S0567740872003929","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007551","3.274","","16.157","","11.359","","90","","90","","90","","600.869","","","","","","","","","","","","","2","B m m b","-B 2b 2","63","","","","- Ni5.629 S4.86 -","- Ni5.629 S4.86 -","- Ni22.516 S19.44 -","4","0.25","","Fleet, M. E.","The crystal structure of alpha-Ni7S6","Acta Crystallographica, Section B","1972","28","","1237","1241","10.1107/S0567740872004029","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007552","6.314","","10.505","","6.03","","81.12","","109.82","","105.08","","362.347","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Pentahydrite","- H10 Mg O9 S -","- H10 Mg O9 S -","- H20 Mg2 O18 S2 -","2","1","","Baur, W. H.; Rolin, J. L.","Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate Locality: synthetic","Acta Crystallographica, Section B","1972","28","5","1448","1455","10.1107/S0567740872004443","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:20:56",""
"9007553","13.41","","6.5096","","10.094","","90","","119.99","","90","","763.169","","","","","","","","","","","","Synthetic","4","C 1 2/c 1","-C 2yc","15","","","Triplite","- F Mn2 O4 P -","- F Mn2 O4 P -","- F8 Mn16 O32 P8 -","8","1","","Rea, J. R.; Kostiner, E.","The crystal structure of manganese fluorophosphate, Mn2(PO4)F","Acta Crystallographica, Section B","1972","28","","2525","2529","10.1107/S0567740872006417","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007554","5.07","","5.07","","16.82","","90","","90","","120","","374.432","","","","293.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 20 C","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007555","5.074","","5.074","","16.97","","90","","90","","120","","378.367","","","","373.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 100 C","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007556","5.077","","5.077","","17.13","","90","","90","","120","","382.386","","","","453.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 180 C","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007557","5.079","","5.079","","17.23","","90","","90","","120","","384.922","","","","503.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 230 C","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007558","5.081","","5.081","","17.27","","90","","90","","120","","386.119","","","","523.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 250 C","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007559","5.082","","5.082","","17.31","","90","","90","","120","","387.166","","","","541.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 268 C","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007560","5.084","","5.084","","8.175","","90","","90","","120","","182.991","","","","563.15","","","","","","","","Synthetic","3","R -3 m :H","-R 3 2""","166","","","Nitratine","- N Na O3 -","- N Na O3 -","- N3 Na3 O9 -","3","0.0833333","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 290 C","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007561","5.07","","5.07","","16.82","","90","","90","","120","","374.432","","","","293.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 20 C, refined incorporating curvilinear motion of O atom","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007562","5.074","","5.074","","16.97","","90","","90","","120","","378.367","","","","373.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 100 C, refined incorporating curvilinear motion of O atom","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007563","5.077","","5.077","","17.13","","90","","90","","120","","382.386","","","","453.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 180 C, refined incorporating curvilinear motion of O atom","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007564","5.079","","5.079","","17.23","","90","","90","","120","","384.922","","","","503.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 230 C, refined incorporating curvilinear motion of O atom","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007565","5.081","","5.081","","17.27","","90","","90","","120","","386.119","","","","523.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 250 C, refined incorporating curvilinear motion of O atom","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007566","5.082","","5.082","","17.31","","90","","90","","120","","387.166","","","","541.15","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","","Nitratine","- N Na O3 -","- N Na O3 -","- N6 Na6 O18 -","6","0.166667","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 268 C, refined incorporating curvilinear motion of O atom","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007567","5.084","","5.084","","8.175","","90","","90","","120","","182.991","","","","563.15","","","","","","","","Synthetic","3","R -3 m :H","-R 3 2""","166","","","Nitratine","- N Na O3 -","- N Na O3 -","- N3 Na3 O9 -","3","0.0833333","","Paul, G. L.; Pryor, A. W.","The study of sodium nitrate by neutron diffraction Sample: T = 290 C, refined incorporating curvilinear motion of O atom","Acta Crystallographica, Section B","1972","28","","2700","2702","10.1107/S0567740872006806","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007568","9.36","","9.36","","36.48","","90","","90","","120","","2767.82","","","","","","","","","","","","Radzein, Bohemia, Czech Republic","8","R -3 :H","-R 3","148","","","Zeophyllite","- Al0.7 Ca12.098 F8.4 H13 Mg0.1 Na0.102 O35.6 Si10 -","- Al0.7 Ca12.098 F8.4 H12 Mg0.1 Na0.102 O35.6 Si10 -","- Al2.1 Ca36.294 F25.2 H36 Mg0.3 Na0.306 O106.8 Si30 -","3","0.166667","","Merlino, S.","The crystal structure of zeophyllite","Acta Crystallographica, Section B","1972","28","","2726","2732","10.1107/S0567740872006855","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:09",""
"9007569","7.476","","10.071","","5.763","","90","","90","","90","","433.901","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","","Arcanite","- K2 O4 S -","- K2 O4 S -","- K8 O16 S4 -","4","0.5","","McGinnety, J. A.","Redetermination of the structures of potassium sulphate and potassium chromate: the effect of electrostatic crystal forces upon observed bond length","Acta Crystallographica, Section B","1972","28","","2845","2852","10.1107/S0567740872007022","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007570","7.663","","10.388","","5.922","","90","","90","","90","","471.41","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","","Tarapacaite","- Cr K2 O4 -","- Cr K2 O4 -","- Cr4 K8 O16 -","4","0.5","","McGinnety, J. A.","Redetermination of the structures of potassium sulphate and potassium chromate: the effect of electrostatic crystal forces upon observed bond length","Acta Crystallographica, Section B","1972","28","","2845","2852","10.1107/S0567740872007022","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007571","6.6918","","25.744","","11.538","","90","","95.15","","90","","1979.67","","","","","","","","","","","","Synthetic","4","C 1 2/c 1","-C 2yc","15","","","Rosslerite","- As H15 Mg O11 -","- As H15 Mg O11 -","- As8 H120 Mg8 O88 -","8","1","","Ferraris, G.; Franchini-Angela M","Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O roesslerite Note: B(1,3) of O2 was altered to reproduce axial lengths","Acta Crystallographica, Section B","1973","29","","286","292","10.1107/S0567740873002360","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:47",""
"9007572","5.289","","5.289","","10.423","","90","","90","","90","","291.568","","","","","","","","","","","","","3","I -4 2 d","I -4 2bw","122","","","Chalcopyrite","- Cu Fe S2 -","- Cu Fe S2 -","- Cu4 Fe4 S8 -","4","0.25","","Hall, S. R.; Stewart, J. M.","The crystal structure refinement of chalcopyrite, CuFeS2","Acta Crystallographica, Section B","1973","29","","579","585","10.1107/S0567740873002943","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007573","7.054","","6.205","","11.368","","90","","90","","90","","497.578","","","","","","","","","","","","Synthetic","5","P m n 21","P 2ac -2","31","","","Arsenstruvite","- As H16 Mg N O10 -","- As H16 Mg N O10 -","- As2 H32 Mg2 N2 O20 -","2","0.5","","Ferraris, G.; Franchini-Angela M","Hydrogen bonding in the crystalline state. Refinement of the crystal structure of MgNH4AsO4*6(H2O), arsenstruvite","Acta Crystallographica, Section B","1973","29","","859","863","10.1107/S0567740873003456","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9007574","6.38","","6.38","","6.57","","90","","90","","90","","267.428","","","","","","","","","","","","Potgietersrust district, Transvaal, South Africa","4","P 42/m","-P 4c","84","","","Braggite","- Ni0.5 Pd Pt2.5 S4 -","- Ni0.5001 Pd Pt2.4999 S4 -","- Ni1.0002 Pd2 Pt4.9998 S8 -","2","0.25","","Childs, J. D.; Hall, S. R.","The crystal structure of braggite, (Pt,Pd,Ni)S","Acta Crystallographica, Section B","1973","29","","1446","1451","10.1107/S056774087300470X","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007575","20.089","","7.146","","6.56","","90","","90","","90","","941.727","","","","","","","","","","","","","6","P m n 21","P 2ac -2","31","","","Caledonite","- C H6 Cu2 O21 Pb5 S3 -","- C H6 Cu2 O21 Pb5 S3 -","- C2 H12 Cu4 O42 Pb10 S6 -","2","0.5","","Giacovazzo, C.; Menchetti, S.; Scordari, F.","The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6","Acta Crystallographica, Section B","1973","29","9","1986","1990","10.1107/S056774087300590X","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007576","16.398","","16.398","","7.2","","90","","90","","120","","1676.66","","","","","","","","","","","","Esquire No. 7 mine, Big Creek, Fresno County, California, USA","8","P 6/m m m","-P 6 2","191","","","Verplanckite","- Ba6 Cl4.6 Fe0.15 H0.5 Mn2.082 O19 Si6 Ti0.768 -","- Ba6 Cl4.6 Fe0.15 H0.5 Mn2.082 O19 Si6 Ti0.768 -","- Ba12 Cl9.2 Fe0.3 H Mn4.164 O38 Si12 Ti1.536 -","2","0.0833333","","Kampf, A. R.; Khan, A. A.; Baur, W. H.","Barium chloride silicate with an open framework: verplanckite","Acta Crystallographica, Section B","1973","29","","2019","2021","10.1107/S0567740873005996","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007577","5.178","","9.514","","8.454","","90","","90.35","","90","","416.466","","","","","","","","","","","","Utalith Hill, Lucin, Utah, USA","4","P 1 21/n 1","-P 2yn","14","","","Metavariscite","- Al H4 O6 P -","- Al H4 O6 P -","- Al4 H16 O24 P4 -","4","1","","Kniep, R.; Mootz, D.","Metavariscite - A redetermination of its crystal structure","Acta Crystallographica, Section B","1973","29","","2292","2294","10.1107/S0567740873006503","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007578","7.723","","10.395","","6.716","","90","","90","","90","","539.164","","","","","","","","","","","","Daniel Mine, Wittichen, Baden, Germany","3","P 21 21 21","P 2ac 2ab","19","","","Wittichenite","- Bi Cu3 S3 -","- Bi Cu3 S3 -","- Bi4 Cu12 S12 -","4","1","","Kocman, V.; Nuffield, E. W.","The crystal structure of wittichenite, Cu3BiS3","Acta Crystallographica, Section B","1973","29","","2528","2535","10.1107/S0567740873006953","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007579","11.8568","","9.0152","","10.1938","","90","","116.365","","90","","976.29","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","Getchellite","- As S3 Sb -","- As S3 Sb -","- As8 S24 Sb8 -","8","2","","Guillermo, T. R.; Wuensch, B. J.","The crystal structure of getchellite, AsSbS3","Acta Crystallographica, Section B","1973","29","","2536","2541","10.1107/S0567740873006965","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007580","7.4997","","7.4997","","7.5494","","90","","90","","90","","424.62","","","","","","","","","","","","Synthetic","4","I -4 2 d","I -4 2bw","122","","","Biphosphammite","- H6 N O4 P -","- H6 N O4 P -","- H24 N4 O16 P4 -","4","0.25","","Khan, A. A.; Baur, W. H.","Refinement of the crystal structures of ammonium dihydrogen phosphate and ammonium dihydrogen arsenate Note: known as ADP","Acta Crystallographica, Section B","1973","29","","2721","2726","10.1107/S0567740873007442","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007581","7.6998","","7.6998","","7.7158","","90","","90","","90","","457.446","","","","","","","","","","","","","4","I -4 2 d","I -4 2bw","122","","","","- As H6 N O4 -","- As H6 N O4 -","- As4 H24 N4 O16 -","4","0.25","","Khan, A. A.; Baur, W. H.","Refinement of the crystal structures of ammonium dihydrogen phosphate and ammonium dihydrogen arsenate Note: known as ADA","Acta Crystallographica, Section B","1973","29","","2721","2726","10.1107/S0567740873007442","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007582","7.434","","7.434","","6.945","","90","","90","","90","","383.811","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- H2 K O4 P -","- H2 K O4 P -","- H8 K4 O16 P4 -","4","1","","Baur, W. H.","Reconstruction of local atomic environments in the disordered hydrogen-bonded crystal structures of paraelectric ammonium dihydrogen phosphate and potassium dihydrogen phosphate Note: known as KDP Note: polymorph of archerite","Acta Crystallographica, Section B","1973","29","","2726","2731","10.1107/S0567740873007454","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007583","7.4997","","7.4997","","7.5493","","90","","90","","90","","424.614","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- H6 N O4 P -","- H6 N O4 P -","- H24 N4 O16 P4 -","4","1","","Baur, W. H.","Reconstruction of local atomic environments in the disordered hydrogen-bonded crystal structures of paraelectric ammonium dihydrogen phosphate and potassium dihydrogen phosphate Note: polymorph of biphosphammite","Acta Crystallographica, Section B","1973","29","","2726","2731","10.1107/S0567740873007454","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007584","7.411","","7.439","","12.272","","90","","108.9","","90","","640.084","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- H12 O16 S2 V2 -","- O16 S2 V2 -","- O32 S4 V4 -","2","0.5","","Theobald, F.; Galy, J.","Structure cristalline de VOSO4((H2O)3 Locality: synthetic Note: polymorph of bobjonesite","Acta Crystallographica, Section B","1973","29","","2732","2736","10.1107/S0567740873007466","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9007585","20.68","","8.411","","6.448","","90","","90","","90","","1121.56","","","","","","","","","","","","Synthetic","3","F d d 2","F 2 -2d","43","","","Blossite","- Cu2 O7 V2 -","- Cu2 O7 V2 -","- Cu16 O56 V16 -","8","0.5","","Mercurio-Lavaud D; Frit, B.","Structure cristalline de la variete basse temperature du pyrovanadate de cuivre: Cu2V2O7 alpha","Acta Crystallographica, Section B","1973","29","","2737","2741","10.1107/S0567740873007478","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007586","9.124","","6.329","","7.577","","90","","115.28","","90","","395.637","","","","","","","","","","","","Tsumeb mine, Namibia, Africa","6","C 1 2/m 1","-C 2y","12","","","Tsumcorite","- As2 Fe H5 O10 Pb Zn -","- As2 Fe H3 O10 Pb Zn -","- As4 Fe2 H6 O20 Pb2 Zn2 -","2","0.25","","Tillmanns, E.; Gebert, W.","The crystal structure of tsumcorite, a new mineral from the Tsumeb Mine, S.W. Africa Locality: Tsumeb mine, Namibia, Africa","Acta Crystallographica, Section B","1973","29","","2789","2794","10.1107/S0567740873007545","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007587","4.911","","12.464","","5.412","","90","","90","","90","","331.272","","","","","","","","","","","","Synthetic","2","P c c n","-P 2ab 2ac","56","","","Valentinite","- O3 Sb2 -","- O3 Sb2 -","- O12 Sb8 -","4","0.5","","Svensson, C.","The crystal structure of orthorhombic antimony trioxide, Sb2O3","Acta Crystallographica, Section B","1974","30","","458","461","10.1107/S0567740874002986","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007588","7.256","","7.9503","","7.8559","","105.096","","92.945","","96.952","","432.702","","","","","","","","","","","","Chuquicamata, Chile","4","P -1","-P 1","2","","","Bellingerite","- Cu3 H4 I6 O20 -","- Cu3 H4 I6 O20 -","- Cu3 H4 I6 O20 -","1","0.5","","Ghose, S.; Wan, C.","Structural chemistry of copper and zinc minerals. II. Stereochemistry of copper(II) and iodine(V) in bellingerite, 3Cu(IO3)2.2H2O","Acta Crystallographica, Section B","1974","30","","965","974","10.1107/S0567740874004110","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007589","13.511","","13.511","","7.462","","90","","90","","120","","1179.67","","","","","","","","","","","","Candoglia, Italy","9","P -6 2 m","P -6 -2","189","","","Wenkite","- Al9 Ba3.5 Ca5.5 H2 K0.5 Na0.5 O55 S3 Si11 -","- Al9 Ba3.5 Ca5.5002 H2 K0.5 Na0.4998 O55 S3 Si11 -","- Al9 Ba3.5 Ca5.5002 H2 K0.5 Na0.4998 O55 S3 Si11 -","1","0.0833333","","Merlino, S.","The crystal structure of wenkite","Acta Crystallographica, Section B","1974","30","","1262","1266","10.1107/S056774087400464X","","","","","","","","","","","","","","","","","","","","","has coordinates","283911","2023-05-21","08:37:45",""
"9007590","4.264","","4.264","","30.458","","90","","90","","120","","479.586","","","","302.15","","","","","","","","Synthetic","2","R -3 m :H","-R 3 2""","166","","","Tellurantimony","- Sb2 Te3 -","- Sb2 Te3 -","- Sb6 Te9 -","3","0.0833333","","Anderson, T. L.; Krause, H. B.","Refinement of the Sb2Te3 and Sb2Te3Se structures and their relationship to nonstoichiometric Sb2Te(3-y)Se(y) compounds Sample: T = 29 C","Acta Crystallographica, Section B","1974","30","","1307","1310","10.1107/S0567740874004729","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007591","4.188","","4.188","","29.937","","90","","90","","120","","454.729","","","","302.15","","","","","","","","Synthetic","3","R -3 m :H","-R 3 2""","166","","","","- Sb2 Se Te2 -","- Sb2 Se Te2 -","- Sb6 Se3 Te6 -","3","0.0833333","","Anderson, T. L.; Krause, H. B.","Refinement of the Sb2Te3 and Sb2Te3Se structures and their relationship to nonstoichiometric Sb2Te(3-y)Se(y) compounds Sample: T = 29 C","Acta Crystallographica, Section B","1974","30","","1307","1310","10.1107/S0567740874004729","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007592","11.233","","10.142","","7.097","","90","","97.37","","90","","801.847","","","","","","","","","","","","Corrego Frio pegmatite, Minas Gerais, Brazil","5","P 1 21/n 1","-P 2yn","14","","","Brazilianite","- Al3 H4 Na O12 P2 -","- Al3 H4 Na O12 P2 -","- Al12 H16 Na4 O48 P8 -","4","1","","Gatehouse, B. M.; Miskin, B. K.","The crystal structure of brazilianite, NaAl3(PO4)2(OH)4","Acta Crystallographica, Section B","1974","30","5","1311","1317","10.1107/S0567740874004730","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007593","8.442","","13.025","","9.356","","90","","124.98","","90","","842.915","","","","","","","","","","","","Synthetic","1","P 1 2/c 1","-P 2yc","13","","","Rosickyite","- S8 -","- S8 -","- S32 -","4","1","","Watanabe, Y.","The crystal structure of monoclinic gamma-sulfur","Acta Crystallographica, Section B","1974","30","","1396","1401","10.1107/S0567740874004961","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007594","17.63","","6.734","","23.47","","90","","90.6","","90","","2786.22","","","","","","","","","","","","Synthetic","4","P 1 21/n 1","-P 2yn","14","","","Guerinite","- As5 Ca6.25 H20 O30 -","- As5 Ca6.25 H20 O30 -","- As20 Ca25 H80 O120 -","4","1","","Catti, M.; Ferraris, G.","Crystal structure of Ca5(HAsO4)2(AsO4)2*9H2O (guerinite)","Acta Crystallographica, Section B","1974","30","","1789","1794","10.1107/S0567740874005814","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007595","5.627","","11.6486","","4.9973","","90","","90","","90","","327.556","","","","","","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- O4 Sn W -","- O4 Sn W -","- O16 Sn4 W4 -","4","0.5","","Jeitschko, W.; Sleight, A. W.","Alpha stannous tungstate: Properties, crystal structure and relationship to ferroelectric SbTaO4 type compounds","Acta Crystallographica, Section B","1974","30","","2088","2094","10.1107/S0567740874006534","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007596","8.3479","","10.6068","","6.4447","","98.846","","108.981","","105.581","","501.239","","","","","","","","","","","","California, USA","4","P -1","-P 1","2","","","Kurnakovite","- B3 H15 Mg O13 -","- B3 H15 Mg O13 -","- B6 H30 Mg2 O26 -","2","1","","Corazza, E.","The crystal structure of kurnakovite: a refinement","Acta Crystallographica, Section B","1974","30","","2194","2199","10.1107/S0567740874006728","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007597","27.755","","27.755","","27.755","","90","","90","","90","","21380.8","","","","","","","","","","","","Synthetic","5","F d -3 c :2","-F 4ud 2vw 3","228","","","Natrophosphate","- F H28 Na7 O27 P2 -","- F H26 Na7 O27 P2 -","- F32 H832 Na224 O863.999 P64 -","32","0.166667","","Baur, W. H.; Tillmanns, E.","Salt hydrates. X. The crystal structure determinations of heptasodium fluoride bisphosphate 19-hydrate and heptasodium fluoride bisarsenate 19-hydrate and the computer simulation of the isomorphous vanadate salt Note: not all H were located Locality: synthetic","Acta Crystallographica, Section B","1974","30","","2218","2224","10.1107/S0567740874006777","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:09",""
"9007598","28.12","","28.12","","28.12","","90","","90","","90","","22235.5","","","","","","","","","","","","","5","F d -3 c :2","-F 4ud 2vw 3","228","","","","- As2 F H28 Na7 O27 -","- As2 F H38 Na7 O27 -","- As64 F32 H1216 Na224 O863.999 -","32","0.166667","","Baur, W. H.; Tillmanns, E.","Salt hydrates. X. The crystal structure determination of heptasodium fluoride bisphosphate 19-hydrate and heptasodium fluoride bisarsenate 19-hydrate and the computer simulation of the isomorphous vanadate salt","Acta Crystallographica, Section B","1974","30","","2218","2224","10.1107/S0567740874006777","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:09",""
"9007599","13.767","","5.414","","4.912","","81.42","","106.82","","130.33","","266.795","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- Mg2 O7 V2 -","- Mg2 O7 V2 -","- Mg4 O14 V4 -","2","1","","Gopal, R.; Calvo, C.","Crystal structure of magnesium divanadate, Mg2V2O7 Note: There is likely a minor typo in coordinates of O6 because bond lengths cannot be reproduced","Acta Crystallographica, Section B","1974","30","","2491","2493","10.1107/S0567740874007400","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007600","6.594","","8.38","","9.47","","90","","100.17","","90","","515.069","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Co2 O7 V2 -","- Co2 O7 V2 -","- Co8 O28 V8 -","4","1","","Sauerbrei, E. E.; Faggiani, R.; Calvo, C.","Cobalt vanadate, Co2V2O7, and nickel vanadate, Ni2V2O7","Acta Crystallographica, Section B","1974","30","","2907","2909","10.1107/S0567740874008466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007601","6.515","","8.303","","9.35","","90","","99.86","","90","","498.309","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Ni2 O7 V2 -","- Ni2 O7 V2 -","- Ni8 O28 V8 -","4","1","","Sauerbrei, E. E.; Faggiani, R.; Calvo, C.","Cobalt vanadate, Co2V2O7, and nickel vanadate, Ni2V2O7 Note: x-coordinate of O7 altered to reproduce reported bond lengths","Acta Crystallographica, Section B","1974","30","","2907","2909","10.1107/S0567740874008466","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007602","13.654","","13.654","","14.041","","90","","90","","120","","2266.98","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","","Paratacamite","- Cl Cu2 H3 O3 -","- Cl Cu2 H3 O3 -","- Cl24 Cu48 H72 O72 -","24","1.33333","","Fleet, M. E.","The crystal structure of paratacamite, Cu2(OH)3Cl Sample: Ordered structure, considered to be the true structure","Acta Crystallographica, Section B","1975","31","","183","187","10.1107/S0567740875002324","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007603","6.827","","6.827","","14.041","","90","","90","","120","","566.746","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","","Paratacamite","- Cl Cu2 H3 O3 -","- Cl Cu2 H3 O3 -","- Cl6 Cu12 H18 O18 -","6","0.333333","","Fleet, M. E.","The crystal structure of paratacamite, Cu2(OH)3Cl Sample: Substructure, can be considered as the average structure","Acta Crystallographica, Section B","1975","31","","183","187","10.1107/S0567740875002324","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007604","6.827","","6.827","","14.041","","90","","90","","120","","566.746","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","Paratacamite","- Cl Cu2 O3 -","- Cl Cu2 O3 -","- Cl6 Cu12 O18 -","6","0.333333","","Fleet, M. E.","The crystal structure of paratacamite, Cu2(OH)3Cl Sample: Substructure, with disordered oxygens","Acta Crystallographica, Section B","1975","31","","183","187","10.1107/S0567740875002324","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007605","10.325","","8.953","","10.038","","90","","90","","90","","927.91","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","Scorodite","- As Fe H4 O6 -","- As Fe H4 O6 -","- As8 Fe8 H32 O48 -","8","1","","Kitahama, K.; Kiriyama, R.; Yoshihisa, B.","Refinement of the crystal structure of scorodite","Acta Crystallographica, Section B","1975","31","","322","324","10.1107/S056774087500266X","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007606","20.645","","8.383","","6.442","","90","","90","","90","","1114.9","","","","","","","","","","","","Synthetic","3","F d d 2","F 2 -2d","43","","","Blossite","- Cu2 O7 V2 -","- Cu2 O7 V2 -","- Cu16 O56 V16 -","8","0.5","","Calvo, C.; Faggiani, R.","Alpha cupric divanadate","Acta Crystallographica, Section B","1975","31","","603","605","10.1107/S0567740875003354","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007607","8.6377","","8.6377","","11.849","","90","","90","","120","","765.612","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Takedaite","- B2 Ca3 O6 -","- B2 Ca3 O6 -","- B12 Ca18 O36 -","6","0.166667","","Vegas, A.; Cano, F. H.; Garcia-Blanco S","The crystal structure of calcium orthoborate: a redetermination","Acta Crystallographica, Section B","1975","31","","1416","1419","10.1107/S0567740875005316","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007608","5.807","","12.656","","5.517","","90","","108.32","","90","","384.912","","","","","","","","","","","","Chuquicamata, Chile","5","P 1 21/c 1","-P 2ybc","14","","","Krohnkite","- Cu H4 Na2 O10 S2 -","- Cu H4 Na2 O10 S2 -","- Cu2 H8 Na4 O20 S4 -","2","0.5","","Hawthorne, F. C.; Ferguson, R. B.","Refinement of the crystal structure of krohnkite","Acta Crystallographica, Section B","1975","31","","1753","1755","10.1107/S0567740875006048","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:47",""
"9007609","11.1519","","11.1519","","11.1519","","90","","90","","90","","1386.91","","","","","","","","","","","","Synthetic","2","F d -3 m :1","F 4d 2 3 -1d","227","","","Senarmontite","- O3 Sb2 -","- O3 Sb2 -","- O48 Sb32 -","16","0.0833333","","Svensson, C.","Refinement of the crystal structure of cubic antiomony trioxide, Sb2O3","Acta Crystallographica, Section B","1975","31","","2016","2018","10.1107/S0567740875006759","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007610","7.621","","11.761","","6.731","","92.767","","95.083","","106.867","","573.345","","","","","","","","","","","","","5","P -1","-P 1","2","","","Nambulite","- Li0.55 Mn4 Na0.45 O15 Si5 -","- Li0.55 Mn4 Na0.45 O15 Si5 -","- Li1.1 Mn8 Na0.9 O30 Si10 -","2","1","","Narita, H.; Koto, K.; Morimoto, N.; Yoshii, M.","The crystal structure of nambulite (Li,Na)Mn4Si5O14(OH)","Acta Crystallographica, Section B","1975","31","","2422","2426","10.1107/S056774087500773X","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007611","16.278","","5.6321","","13.236","","90","","134.898","","90","","859.577","","","","","","","","","","","","","4","C 1 c 1","C -2yc","9","","","Afwillite","- Ca3 H6 O10 Si2 -","- Ca3 H6 O10 Si2 -","- Ca12 H24 O40 Si8 -","4","1","","Malik, K. M. A.; Jeffery, J. W.","A re-investigation of the structure of afwillite","Acta Crystallographica, Section B","1976","32","","475","480","10.1107/S0567740876003270","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007612","6.8221","","13.1145","","12.035","","90","","104.552","","90","","1042.21","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","Inderite","- B3 H15 Mg O13 -","- B3 H15 Mg O13 -","- B12 H60 Mg4 O52 -","4","1","","Corazza, E.","Inderite: Crystal structure refinement and relationship to kurnakovite","Acta Crystallographica, Section B","1976","32","","1329","1333","10.1107/S0567740876005293","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007613","7.472","","10.891","","16.585","","90","","90","","90","","1349.65","","","","","","","","","","","","Synthetic","4","P b c a","-P 2ac 2ab","61","","","Brassite","- As H9 Mg O8 -","- As H9 Mg O8 -","- As8 H72 Mg8 O64 -","8","1","","Protas, J.; Gindt, R.","Structure cristalline de la brassite, MgHAsO4*4H2O, produit de deshydratation de la roesslerite Locality: synthetic","Acta Crystallographica, Section B","1976","32","","1460","1466","10.1107/S0567740876005566","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007614","12.355","","12.355","","12.355","","90","","90","","90","","1885.94","","","","","","","","","","","","Langban, Sweden","6","I a -3 d","-I 4bd 2c 3","230","","","Berzeliite","- As3 Ca2 Mg1.7 Mn0.3 Na O12 -","- As3 Ca2.0001 Mg1.7 Mn0.3 Na0.9999 O12 -","- As24 Ca16.0008 Mg13.6 Mn2.4 Na7.9992 O96 -","8","0.0833333","","Hawthorne, F. C.","Refinement of the crystal structure of berzeliite Note: garnet structure","Acta Crystallographica, Section B","1976","32","","1581","1583","10.1107/S0567740876005888","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007615","33.531","","11.486","","4.003","","90","","90","","90","","1541.7","","","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","","Gladite","- Bi5 Cu Pb S9 -","- Bi5 Cu Pb S9 -","- Bi20 Cu4 Pb4 S36 -","4","0.5","","Kohatsu, I.; Wuensch, B. J.","The crystal structure of gladite, PbCuBi5S9, a superstructure intermediate in the series Bi2S3-PbCuBiS3 (bismuthinite-aikinite)","Acta Crystallographica, Section B","1976","32","","2401","2409","10.1107/S0567740876007851","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007616","5.918","","10.037","","4.798","","90","","90","","90","","284.996","","","","","","","","","","","","Sidi-Bou-Othmane, Jebilet, Morocco","8","P m n b","-P 2bc 2a","62","","","Ferrisicklerite","- Ca0.017 Fe0.614 Li0.301 Mg0.036 Mn0.333 Na0.014 O4 P0.965 -","- Ca0.017 Fe0.614 Li0.301 Mg0.036 Mn0.333 Na0.0135 O4 P0.965 -","- Ca0.068 Fe2.456 Li1.204 Mg0.144 Mn1.332 Na0.054 O16 P3.86 -","4","0.5","","Alberti, A.","Crystal structure of ferrisicklerite, Li<1(Fe3+,Mn2+)PO4","Acta Crystallographica, Section B","1976","32","","2761","2764","10.1107/S0567740876008832","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007617","13.555","","4.976","","5.561","","90","","107.63","","90","","357.471","","","","","","","","","","","","Broken Hill NSW, Australia","3","P 1 21/a 1","-P 2yab","14","","","Raspite","- O4 Pb W -","- O4 Pb W -","- O16 Pb4 W4 -","4","1","","Fujita, T.; Kawada, I.; Kato, K.","Raspite from Broken Hill","Acta Crystallographica, Section B","1977","33","","162","164","10.1107/S056774087700291X","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007618","9.822","","8.561","","9.63","","90","","90","","90","","809.75","","","","","","","","","","","","Montgomery County, Arkansas, USA","4","P b c a","-P 2ac 2ab","61","","","Variscite","- Al H4 O6 P -","- Al H4 O6 P -","- Al8 H32 O48 P8 -","8","1","","Kniep, R.; Mootz, D.; Vegas, A.","Variscite","Acta Crystallographica, Section B","1977","33","","263","265","10.1107/S056774087700329X","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007619","6.91","","6.627","","6.998","","96.34","","103.82","","88.33","","309.275","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Monetite","- Ca4 H4 O16 P4 -","- Ca4 H4 O16 P4 -","- Ca4 H4 O16 P4 -","1","0.5","","Catti, M.; Ferraris, G.; Filhol, A.","Hydrogen bonding in the crystalline state. CaHPO4 (monetite), P-1 or P1? A novel neutron diffraction study","Acta Crystallographica, Section B","1977","33","","1223","1229","10.1107/S0567740877005706","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007620","10.105","","8.954","","8.378","","90","","114.44","","90","","690.118","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","Hydromagnesite","- C4 H10 Mg5 O18 -","- C4 H10 Mg5 O18 -","- C8 H20 Mg10 O36 -","2","0.5","","Akao, M.; Iwai, S.","The hydrogen bonding of hydromagnesite","Acta Crystallographica, Section B","1977","33","","1273","1275","10.1107/S0567740877005834","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:47",""
"9007621","16.144","","16.144","","10.706","","90","","90","","90","","2790.29","","","","","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","Stenhuggarite","- As2 Ca Fe O7 Sb -","- As2 Ca Fe O7 Sb -","- As32 Ca16 Fe16 O112 Sb16 -","16","1","","Coda, A.; Dal Negro, A.; Sabelli, C.; Tazzoli, V.","The crystal structure of stenhuggarite","Acta Crystallographica, Section B","1977","33","","1807","1811","10.1107/S0567740877007109","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007622","6.793","","17.573","","7.759","","90","","94.54","","90","","923.312","","","","","","","","","","","","","7","P 1 21/m 1","-P 2yb","11","","","Brewsterite-Sr","- Al2 Ba0.24 H10 K0.01 O21 Si6 Sr0.71 -","- Al2 Ba0.24 H10 K0.01 O21 Si6 Sr0.71 -","- Al4 Ba0.48 H20 K0.02 O42 Si12 Sr1.42 -","2","0.5","","Schlenker, J. L.; Pluth, J. J.; Smith, J. V.","Refinement of the crystal structure of brewsterite, Ba0.5Sr1.5Al4Si12O32*10H2O","Acta Crystallographica, Section B","1977","33","","2907","2910","10.1107/S0567740877009765","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007623","16.56","","3.153","","6.231","","90","","99.1","","90","","321.249","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","Artinite","- C0.5 H4 Mg O4 -","- C0.5 H4 Mg O4 -","- C2 H16 Mg4 O16 -","4","0.5","","Akao, M.; Iwai, S.","The hydrogen bonding of artinite Note: anisotropic displacement parameters obtained from ICSD","Acta Crystallographica, Section B","1977","33","","3951","3953","10.1107/S0567740877012576","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007624","7.1328","","7.1328","","6.3188","","90","","90","","90","","321.481","","","","","","","","","","","","Synthetic","3","I 41/a m d :2","-I 4bd 2","141","","","Thorite","- O4 Si Th -","- O4 Si Th -","- O16 Si4 Th4 -","4","0.125","","Taylor, M.; Ewing, R. C.","The crystal structure of the ThSiO4 polymorphs: huttonite and thorite","Acta Crystallographica, Section B","1978","34","","1074","1079","10.1107/S0567740878004951","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007625","6.784","","6.974","","6.5","","90","","104.92","","90","","297.158","","","","","","","","","","","","Synthetic","3","P 1 21/n 1","-P 2yn","14","","","Huttonite","- O4 Si Th -","- O4 Si Th -","- O16 Si4 Th4 -","4","1","","Taylor, M.; Ewing, R. C.","The crystal structure of the ThSiO4 polymorphs: huttonite and thorite","Acta Crystallographica, Section B","1978","34","","1074","1079","10.1107/S0567740878004951","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007626","7.44","","15.583","","11.7","","90","","110.18","","90","","1273.2","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","Aluminite","- Al2 H18 O15 S -","- Al2 H18 O15 S -","- Al8 H72 O60 S4 -","4","1","","Sabelli, C.; Ferroni, R. T.","The crystal structure of aluminite Note: anisotropic displacement factors from ICSD","Acta Crystallographica, Section B","1978","34","","2407","2412","10.1107/S0567740878008341","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:20:56",""
"9007627","13.948","","13.948","","9.315","","90","","90","","120","","1569.41","","","","","","","","","","","","Synthetic","3","R -3 :H","-R 3","148","","","Willemite","- O4 Si Zn2 -","- O4 Si Zn2 -","- O72 Si18 Zn36 -","18","1","","Klaska, K.-H.; Eck, J. C.; Pohl, D.","New investigation of willemite Note: Anisotropic displacement parameters are from ICSD","Acta Crystallographica, Section B","1978","34","","3324","3325","10.1107/S0567740878010778","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007628","10.147","","5.892","","14.081","","90","","106.05","","90","","809.034","","","","","","","","","","","","Tsumeb, S.W. Africa","5","C 1 2/c 1","-C 2yc","15","","","Bayldonite","- As2 Cu3 H2 O10 Pb -","- As2 Cu3 H2 O10 Pb -","- As8 Cu12 H8 O40 Pb4 -","4","0.5","","Ghose, S.; Wan, C.","Structural chemistry of copper and zinc minerals. VI. Bayldonite, (Cu,Zn)3Pb(AsO4)2(OH)2: A complex layer structure","Acta Crystallographica, Section B","1979","35","","819","823","10.1107/S0567740879004970","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007629","6.66","","19.92","","7.67","","90","","95.7","","90","","1012.53","","","","","","","","","","","","Molinello, near Chiavari, Liguria,","5","P 1 21/n 1","-P 2yn","14","","","Tiragalloite","- As H Mn4 O13 Si3 -","- As H Mn4 O13 Si3 -","- As4 H4 Mn16 O52 Si12 -","4","1","","Gramaccioli, C. M.; Pilati, T.; Liborio, G.","Structure of a manganese(II) arsenatotrisilicate, Mn4[AsSi3O12(OH)]: The presence of a new tetrapolyphosphate-like anion Note: Displacement parameters taken from ICSD","Acta Crystallographica, Section B","1979","35","","2287","2291","10.1107/S0567740879009158","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007630","10.284","","10.284","","7.651","","90","","90","","120","","700.766","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Alforsite","- Ba5 Cl O12 P3 -","- Ba5 Cl O12 P3 -","- Ba10 Cl2 O24 P6 -","2","0.166667","","Hata, M.; Marumo, F.; Iwai, S.; Aoki, H.","Structure of barium chlorapatite","Acta Crystallographica, Section B","1979","35","","2382","2384","10.1107/S0567740879009377","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007631","6.282","","13.192","","6.26","","91.85","","94.7","","82.46","","512.443","","","","","","","","","","","","","6","P -1","-P 1","2","","","Aubertite","- Al Cl Cu H28 O22 S2 -","- Al Cl Cu H28 O22 S2 -","- Al Cl Cu H28 O22 S2 -","1","0.5","","Ginderow, D.; Cesbron, F.","Structure cristalline de l'aubertite, AlCuCl(SO4)2*14H2O Note: anisotropic displacement parameters obtained from ICSD","Acta Crystallographica, Section B","1979","35","","2499","2502","10.1107/S0567740879009766","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007632","10.203","","10.678","","10.015","","90","","90","","90","","1091.11","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","Newberyite","- H7 Mg O7 P -","- H7 Mg O7 P -","- H56 Mg8 O56 P8 -","8","1","","Abbona, F.; Boistelle, R.; Haser, R.","Hydrogen bonding in MgHPO4*3H2O (newberyite)","Acta Crystallographica, Section B","1979","35","","2514","2518","10.1107/S0567740879009791","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007633","10.226","","10.422","","9.884","","90","","88.19","","90","","1052.86","","","","","","","","","","","","basaltic rock at Howenegg in Hegau, southern West Germany","6","I 1 2 1","I 2y","5","","","Amicite","- Al2 H6 K Na O10.765 Si2 -","- Al2 H5.53 K Na O10.765 Si2 -","- Al8 H22.12 K4 Na4 O43.06 Si8 -","4","1","","Alberti, A.; Vezzalini, G.","The crystal structure of amicite, a zeolite","Acta Crystallographica, Section B","1979","35","","2866","2869","10.1107/S0567740879010852","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:09",""
"9007634","4.754","","4.754","","12.99","","90","","90","","120","","254.248","","","","300","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","Corundum","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","","Ishizawa, N.; Miyata, T.; Minato, I.; Marumo, F.; Iwai, S.","A structural investigation of alpha-Al2O3 at 2170 K T = 300 K","Acta Crystallographica, Section B","1980","36","","228","230","10.1107/S0567740880002981","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007635","4.844","","4.844","","13.27","","90","","90","","120","","269.656","","","","2170","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","Corundum","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","","Ishizawa, N.; Miyata, T.; Minato, I.; Marumo, F.; Iwai, S.","A structural investigation of alpha-Al2O3 at 2170 K T = 2170 K","Acta Crystallographica, Section B","1980","36","","228","230","10.1107/S0567740880002981","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007636","10.377","","12.166","","7.059","","90.91","","99.3","","92.76","","878.187","","","","","","","","","","","","","7","P -1","-P 1","2","","","Tinaksite","- Ca2 H K2 Na O20 Si7 Ti -","- Ca2 H K2 Na O20 Si7 Ti -","- Ca4 H2 K4 Na2 O40 Si14 Ti2 -","2","1","","Bissert, G.","Verfeinerung der struktur von tinaksit, Ca2K2NaTiO[Si7O18(OH)] Note: z-coordinate of Si4 adjusted to match reported bond lengths","Acta Crystallographica, Section B","1980","36","","259","263","10.1107/S0567740880003068","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007637","8.597","","5.235","","7.269","","90","","90","","90","","327.143","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- As O2 -","- As O2 -","- As8 O16 -","8","1","","Jones, P. G.; Beesk, W.; Sheldrick, G. M.; Schwarzmann, E.","Arsenic dioxide","Acta Crystallographica, Section B","1980","36","","439","440","10.1107/S0567740880003433","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007638","5.6066","","5.6066","","7.177","","90","","90","","120","","195.377","","","","","","","","","","","","","4","P 3 m 1","P 3 -2""","156","","","","- K Na O4 S -","- K Na O4 S -","- K2 Na2 O8 S2 -","2","0.333333","","Okada, K.; Ossaka, J.","Structures of potassium sodium sulphate and tripotassium sodium disulphate","Acta Crystallographica, Section B","1980","36","","919","921","10.1107/S0567740880004852","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007639","5.6801","","5.6801","","7.309","","90","","90","","120","","204.221","","","","","","","","","","","","","4","P -3 m 1","-P 3 2""","164","","","Aphthitalite","- K3 Na O8 S2 -","- K3 Na O8 S2 -","- K3 Na O8 S2 -","1","0.0833333","","Okada, K.; Ossaka, J.","Structures of potassium sodium sulphate and tripotassium sodium disulphate","Acta Crystallographica, Section B","1980","36","","919","921","10.1107/S0567740880004852","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007640","4.0718","","4.0718","","4.0718","","89.459","","89.459","","89.459","","67.5","","","","","","","","","","","","Synthetic","2","R 3 2 :R","P 3* 2","155","","","Heazlewoodite","- Ni3 S2 -","- Ni3 S2 -","- Ni3 S2 -","1","0.166667","","Parise, J. B.","Structure of hazelwoodite (Ni3S2)","Acta Crystallographica, Section B","1980","36","","1179","1180","10.1107/S0567740880005523","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007641","11.147","","20.35","","8.202","","90","","92.69","","90","","1858.5","","","","","","","","","","","","Sterling Hill, New Jersey, USA","6","P 1 21/a 1","-P 2yab","14","","","Mooreite","- H42 Mg9 Mn1.882 O42 S2 Zn4 -","- H42 Mg9 Mn1.882 O42 S2 Zn4 -","- H84 Mg18 Mn3.764 O84 S4 Zn8 -","2","0.5","","Hill, R. J.","The structure of mooreite Note: Isotropic and anisotropic displacement factors taken from ICSD","Acta Crystallographica, Section B","1980","36","","1304","1311","10.1107/S0567740880005985","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007642","10.136","","10.136","","17.318","","90","","90","","120","","1540.85","","","","","","","","","","","","Synthetic","5","R -3 :H","-R 3","148","","","Tachyhydrite","- Ca Cl6 H24 Mg2 O12 -","- Ca Cl6 H24 Mg2 O12 -","- Ca3 Cl18 H72 Mg6 O36 -","3","0.166667","","Clark, J. R.; Evans, H. T.; Erd, R. C.","Tachyhydrite, dimagnesium calcium chloride 12-hydrate","Acta Crystallographica, Section B","1980","36","","2736","2739","10.1107/S0567740880009818","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007643","5.624","","5.624","","5.624","","90","","90","","90","","177.884","","","","150","","","","","","","","","2","P a -3","-P 2ac 2ab 3","205","","","","- C O2 -","- C O2 -","- C4 O8 -","4","0.166667","","Simon, A.; Peters, K.","Single-crystal refinement of the structure of carbon dioxide Sample: T = 150 K","Acta Crystallographica, Section B","1980","36","","2750","2751","10.1107/S0567740880009879","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007644","8.3941","","8.3941","","8.3941","","90","","90","","90","","591.456","","","","","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","Magnetite","- Fe3 O4 -","- Fe3 O4 -","- Fe24 O32 -","8","0.0416667","","Fleet, M. E.","The structure of magnetite","Acta Crystallographica, Section B","1981","37","","917","920","10.1107/S0567740881004597","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007645","17.902","","17.902","","23.734","","90","","90","","120","","6587.26","","","","","","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","Andersonite","- C3 H10 Ca Na2 O16 U -","- C3 H10 Ca Na2 O16 U -","- C54 H180 Ca18 Na36 O288 U18 -","18","0.5","","Coda, A.; Della Giusta, A.; Tazzoli, V.","The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6) Note: anisotropic displacement factors are from ICSD Note: B(2,2) for C2 changed to reproduce Biso and make positive definite","Acta Crystallographica, Section B","1981","37","","1496","1500","10.1107/S0567740881006432","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9007646","10.139","","10.139","","2.9664","","90","","90","","90","","304.944","","","","","","","","","","","","West Kimberley, Australia","7","I 4/m","-I 4","87","","","Priderite","- Ba0.1 Fe0.52 K0.66 Mg0.12 Na0.02 O8 Ti3.36 -","- Ba0.1 Fe0.52 K0.66 Mg0.12 Na0.02 O8 Ti3.36 -","- Ba0.2 Fe1.04 K1.32 Mg0.24 Na0.04 O16 Ti6.72 -","2","0.125","","Post, J. E.; Von Dreele, R. B.; Buseck, P. R.","Symmetry and cation displacements in hollandites: structure refinements of hollandite, cryptomelane and priderite Note: Anisotropic displacement factors from ICSD","Acta Crystallographica, Section B","1982","38","","1056","1065","10.1107/S0567740882004968","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007647","9.956","","2.8705","","9.706","","90","","90.95","","90","","277.347","","","","","","","","","","","","Chindwara, India","7","I 1 2/m 1","-I 2y","12","","","Cryptomelane","- Al0.08 Fe0.16 K0.65 Mn3.76 Na0.11 O8 Sr0.08 -","- Al0.08 Fe0.16 K0.65 Mn3.76 Na0.11 O8 Sr0.08 -","- Al0.16 Fe0.32 K1.3 Mn7.52 Na0.22 O16 Sr0.16 -","2","0.25","","Post, J. E.; Von Dreele, R. B.; Buseck, P. R.","Symmetry and cation displacements in hollandites: structure refinements of hollandite, cryptomelane and priderite Note: -1M polytype Note: Anisotropic displacement factors from ICSD","Acta Crystallographica, Section B","1982","38","","1056","1065","10.1107/S0567740882004968","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007648","10.026","","2.8782","","9.729","","90","","91.03","","90","","280.703","","","","","","","","","","","","Stuor Njuoskes, Sweden","6","I 1 2/m 1","-I 2y","12","","","Hollandite","- Al0.12 Ba0.34 Fe0.64 Mn3.24 O8 Pb0.08 -","- Al0.12 Ba0.34 Fe0.64 Mn3.24 O8 Pb0.08 -","- Al0.24 Ba0.68 Fe1.28 Mn6.48 O16 Pb0.16 -","2","0.25","","Post, J. E.; Von Dreele, R. B.; Buseck, P. R.","Symmetry and cation displacements in hollandites: structure refinements of hollandite, cryptomelane and priderite Note: Anisotropic displacement factors from ICSD","Acta Crystallographica, Section B","1982","38","","1056","1065","10.1107/S0567740882004968","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007649","9.334","","9.334","","6.759","","90","","90","","120","","509.975","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Na0.5 O13 Si3 Y4.5 -","- Na0.5 O13 Si3 Y4.5 -","- Na O26 Si6 Y9 -","2","0.166667","","Gunawardane, R. P.; Howie, R. A.; Glasser, F. P.","Structure of the oxyapatite NaY9(SiO4)6O2 Note: apatite structure","Acta Crystallographica, Section B","1982","38","","1564","1566","10.1107/S0567740882006396","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007650","5.963","","5.963","","11.754","","90","","90","","120","","361.948","","","","294","","","","100","","","","","2","P -6 2 c","P -6c -2c","190","","","Troilite","- Fe S -","- Fe S -","- Fe12 S12 -","12","1","","King, Jr, H. E.; Prewitt, C. T.","High-pressure and high-temperature polymorphism of iron sulfides (FeS) Sample: T = 294 K, P = 0.0001 GPa","Acta Crystallographica, Section B","1982","38","7","1877","1887","10.1107/S0567740882007523","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007651","5.999","","5.999","","11.71","","90","","90","","120","","364.96","","","","393","","","","100","","","","","2","P -6 2 c","P -6c -2c","190","","","Troilite","- Fe S -","- Fe S -","- Fe12 S12 -","12","1","","King, Jr, H. E.; Prewitt, C. T.","High-pressure and high-temperature polymorphism of iron sulfides (FeS) Sample: T = 393 K, P = 0.0001 GPa","Acta Crystallographica, Section B","1982","38","7","1877","1887","10.1107/S0567740882007523s","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007652","5.861","","5.861","","11.577","","90","","90","","120","","344.406","","","","294","","","","3330000","","","","","2","P -6 2 c","P -6c -2c","190","","","Troilite","- Fe S -","- Fe S -","- Fe12 S12 -","12","1","","King, Jr, H. E.; Prewitt, C. T.","High-pressure and high-temperature polymorphism of iron sulfides (FeS) Sample: T = 294 K, P = 3.33 GPa","Acta Crystallographica, Section B","1982","38","7","1877","1887","10.1107/S0567740882007523","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007653","5.825","","3.4675","","6.0059","","90","","90","","90","","121.308","","","","463","","","","100","","","","","2","P n m a","-P 2ac 2n","62","","","","- Fe S -","- Fe S -","- Fe4 S4 -","4","0.5","","King, Jr, H. E.; Prewitt, C. T.","High-pressure and high-temperature polymorphism of iron sulfides (FeS) Sample: T = 463 K, P = 0.0001 GPa, MnP-type structure","Acta Crystallographica, Section B","1982","38","7","1877","1887","10.1107/S0567740882007523","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007654","5.716","","3.347","","5.797","","90","","90","","90","","110.905","","","","294","","","","4150000","","","","","2","P n m a","-P 2ac 2n","62","","","","- Fe S -","- Fe S -","- Fe4 S4 -","4","0.5","","King, Jr, H. E.; Prewitt, C. T.","High-pressure and high-temperature polymorphism of iron sulfides (FeS) Sample: T = 294 K, P = 4.15 GPa, MnP-type structure Note: a cell edge altered from value reported","Acta Crystallographica, Section B","1982","38","7","1877","1887","10.1107/S0567740882007523","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007655","5.65","","3.3155","","5.7426","","90","","90","","90","","107.574","","","","294","","","","6350000","","","","","2","P n m a","-P 2ac 2n","62","","","","- Fe S -","- Fe S -","- Fe4 S4 -","4","0.5","","King, Jr, H. E.; Prewitt, C. T.","High-pressure and high-temperature polymorphism of iron sulfides (FeS) Sample: T = 294 K, P = 6.35 GPa, MnP-type structure","Acta Crystallographica, Section B","1982","38","7","1877","1887","10.1107/S0567740882007523","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007656","20.36","","3.48","","10.29","","90","","106.48","","90","","699.124","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","Trona","- C2 H5 Na3 O8 -","- C2 H5 Na3 O8 -","- C8 H20 Na12 O32 -","4","0.5","","Choi, C. S.; Mighell, A. D.","Neutron diffraction study of sodium sesquicarbonate dihydrate Note: H3 disordered model, this is the prefered model","Acta Crystallographica, Section B","1982","38","","2874","2876","10.1107/S0567740882010164","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007657","20.36","","3.48","","10.29","","90","","106.48","","90","","699.124","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","Trona","- C2 H5 Na3 O8 -","- C2 H5 Na3 O8 -","- C8 H20 Na12 O32 -","4","0.5","","Choi, C. S.; Mighell, A. D.","Neutron diffraction study of sodium sesquicarbonate dihydrate Note: H3 ordered model, this is least favoured","Acta Crystallographica, Section B","1982","38","","2874","2876","10.1107/S0567740882010164","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007658","6.588","","12.56","","13.428","","90","","99.97","","90","","1094.32","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","Probertite","- B5 Ca H10 Na O14 -","- B5 Ca H10 Na O14 -","- B20 Ca4 H40 Na4 O56 -","4","1","","Menchetti, S.; Sabelli, C.; Trosti-Ferroni R","Probertite, CaNa[B5O7(OH)4]*3H2O: a refinement","Acta Crystallographica, Section B","1982","38","","3072","3075","10.1107/S0567740882010851","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007659","10.29","","10.29","","15.993","","90","","90","","120","","1466.53","","","","","","","","","","","","","2","P 31 2 1","P 31 2""","152","","","","- Ni53 S54 -","- Ni51 S54 -","- Ni51 S54 -","1","0.166667","","Collin, G.; Chavant, C.; Comes, R.","Structure and planar faults in the defective NiAs-type compound Ni17S18","Acta Crystallographica, Section B","1983","39","3","289","296","10.1107/S0108768183002426","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007660","3.161","","3.161","","12.295","","90","","90","","120","","106.392","","","","","","","","","","","","Synthetic","2","P 63/m m c","-P 6c 2c","194","","","Molybdenite","- Mo S2 -","- Mo S2 -","- Mo2 S4 -","2","0.0833333","","Schonfeld, B.; Huang, J. J.; Moss, S. C.","Anisotropic mean-square displacements (MSD) in single crystals of 2H- and 3R-MoS2 Note: 2H polytype, this is the most common in nature","Acta Crystallographica, Section B","1983","39","4","404","407","10.1107/S0108768183002645","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007661","3.163","","3.163","","18.37","","90","","90","","120","","159.162","","","","","","","","","","","","Synthetic","2","R 3 m :H","R 3 -2""","160","","","Molybdenite","- Mo S2 -","- Mo S2 -","- Mo3 S6 -","3","0.166667","","Schonfeld, B.; Huang, J. J.; Moss, S. C.","Anisotropic mean-square displacements (MSD) in single crystals of 2H- and 3R-MoS2 Note: 3R polytype","Acta Crystallographica, Section B","1983","39","4","404","407","10.1107/S0108768183002645","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007662","5.2857","","5.8675","","3.4883","","90","","90","","90","","108.186","","","","","","","","100","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Modderite","- As Co -","- As Co -","- As4 Co4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: Pnam refinement, P = .0001 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007663","5.2857","","5.8675","","3.4883","","90","","90","","90","","108.186","","","","","","","","100","","","","Synthetic","2","P n a 21","P 2c -2n","33","","","Modderite","- As Co -","- As Co -","- As4 Co4 -","4","1","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: Pna2_1 refinement, P = .0001 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007664","5.2675","","5.815","","3.4623","","90","","90","","90","","106.052","","","","","","","","2800000","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Modderite","- As Co -","- As Co -","- As4 Co4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 2.80 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007665","5.2631","","5.801","","3.4569","","90","","90","","90","","105.543","","","","","","","","3700000","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Modderite","- As Co -","- As Co -","- As4 Co4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 3.70 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007666","5.2575","","5.7782","","3.4453","","90","","90","","90","","104.664","","","","","","","","4900000","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Modderite","- As Co -","- As Co -","- As4 Co4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 4.90 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007667","5.4401","","6.0259","","3.3712","","90","","90","","90","","110.513","","","","","","","","100","","","","Synthetic","2","P n a 21","P 2c -2n","33","","","Westerveldite","- As Fe -","- As Fe -","- As4 Fe4 -","4","1","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: Pna2_1 refinement, P = .0001 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007668","5.4401","","6.0259","","3.3712","","90","","90","","90","","110.513","","","","","","","","100","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Westerveldite","- As Fe -","- As Fe -","- As4 Fe4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: Pnam refinement, P = .0001 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007669","5.424","","5.9948","","3.3386","","90","","90","","90","","108.557","","","","","","","","2250000","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Westerveldite","- As Fe -","- As Fe -","- As4 Fe4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 2.25 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007670","5.411","","5.9671","","3.3122","","90","","90","","90","","106.944","","","","","","","","4360000","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Westerveldite","- As Fe -","- As Fe -","- As4 Fe4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 4.36 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007671","5.403","","5.9488","","3.2902","","90","","90","","90","","105.752","","","","","","","","6100000","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Westerveldite","- As Fe -","- As Fe -","- As4 Fe4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 6.10 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007672","5.39","","5.928","","3.2662","","90","","90","","90","","104.361","","","","","","","","8300000","","","","Synthetic","2","P n a m","-P 2c 2n","62","","","Westerveldite","- As Fe -","- As Fe -","- As4 Fe4 -","4","0.5","","Lyman, P. S.; Prewitt, C. T.","Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 8.3 GPa","Acta Crystallographica, Section B","1984","40","1","14","20","10.1107/S0108768184001695","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007673","5.139","","5.139","","14.283","","90","","90","","120","","326.669","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","Pyrophanite","- Mn O3 Ti -","- Mn O3 Ti -","- Mn6 O18 Ti6 -","6","0.333333","","Kidoh, K.; Tanaka, K.; Marumo, F.; Takei, H.","Electron density distribution in ilmenite-type crystals. II. Manganese (II) titanium (IV) trioxide Sample: ilmenite structure","Acta Crystallographica, Section B","1984","40","4","329","332","10.1107/S0108768184002238","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007674","6.955","","6.142","","11.218","","90","","90","","90","","479.206","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","","Struvite","- H16 Mg N O10 P -","- H16 Mg N O10 P -","- H32 Mg2 N2 O20 P2 -","2","0.5","","Ferraris, G.; Fuess, H.; Joswig, W.","Neutron diffraction study of MgNH4PO4*6H2O (struvite) and survey of water molecules donating short hydrogen bonds","Acta Crystallographica, Section B","1986","42","3","253","258","10.1107/S0108768186098269","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007675","7.0187","","7.035","","6.3472","","92.49","","101.46","","119.76","","262.901","","","","","","","","","","","","Synthetic","3","P -1","-P 1","2","","","Sassolite","- B H3 O3 -","- B H3 O3 -","- B4 H12 O12 -","4","2","","Gajhede, M.; Larsen, S.; Rettrup, S.","Electron density of orthoboric acid determined by X-ray diffraction at 105 K and ab initio calculations Note: multipole refinement","Acta Crystallographica, Section B","1986","42","6","545","552","10.1107/S0108768186097720","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007676","9.0338","","9.0338","","9.0338","","90","","90","","90","","737.244","","","","","","","","","","","","","6","I -4 3 m","I -4 2 3","217","","","","- Al1.5 H4 Na1.875 O6.125 S1.125 Si1.5 -","- Al1.5 H0.25 Na1.875 O6.125 S1.125 Si1.5 -","- Al6 H Na7.5 O24.5 S4.5 Si6 -","4","0.0833333","","Tarling, S. E.; Barnes, P.; Klinowski, J.","The structure and Si,Al distribution of the ultramarines Note: disordered synthetic counterpart to lazurite Note: occupancies changed to match formula","Acta Crystallographica, Section B","1988","44","2","128","135","10.1107/S0108768187011698","","","","","","","","","","","","","","","","","","","","","has coordinates","284046","2023-05-28","13:40:51",""
"9007677","9.8105","","9.8105","","9.8105","","35.312","","35.312","","35.312","","281.837","","","","","","","","","","","","","3","R -3 m :R","-P 3* 2","166","","","Aerugite","- As3 Ni8.499 O16 -","- As3 Ni8.499 O16 -","- As3 Ni8.499 O16 -","1","0.0833333","","Fleet, M. E.; Barbier, J.","Structure of aerugite (Ni8.5As3O16) and interrelated arsenate and germanate structural series","Acta Crystallographica, Section B","1989","45","3","201","205","10.1107/S0108768189002727","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007678","10.125","","10.125","","10.125","","33.79","","33.79","","33.79","","286.075","","","","","","","","","","","","","4","R -3 m :R","-P 3* 2","166","","","","- Ge3 Mg5.467 Ni4.533 O16 -","- Ge3 Mg5.467 Ni4.533 O16 -","- Ge3 Mg5.467 Ni4.533 O16 -","1","0.0833333","","Fleet, M. E.; Barbier, J.","Structure of aerugite (Ni8.5As3O16) and interrelated arsenate and germanate structural series","Acta Crystallographica, Section B","1989","45","3","201","205","10.1107/S0108768189002727","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007679","12.819","","6.399","","10.584","","90","","90","","90","","868.193","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- K O5 P Ti -","- K O5 P Ti -","- K8 O40 P8 Ti8 -","8","2","","Thomas, P. A.; Glazer, A. M.; Watts, B. E.","Crystal structure and nonlinear optical properties of KSnOPO4 and their comparison with KTiOPO4 Note: KTP structure","Acta Crystallographica, Section B","1990","46","3","333","343","10.1107/S0108768190001318","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:08",""
"9007680","13.145","","6.526","","10.738","","90","","90","","90","","921.151","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- K O5 P Sn -","- K O4 Os P Sn -","- K8 O32 Os8 P8 Sn8 -","8","2","","Thomas, P. A.; Glazer, A. M.; Watts, B. E.","Crystal structure and nonlinear optical properties of KSnOPO4 and their comparison with KTiOPO4 Note: KTP structure","Acta Crystallographica, Section B","1990","46","3","333","343","10.1107/S0108768190001318","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007681","3.4762","","10.0393","","15.5969","","107.77","","95.589","","95.028","","511.906","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Wegscheiderite","- C4 H3 Na5 O12 -","- C4 H3 Na5 O12 -","- C8 H6 Na10 O24 -","2","1","","Fernandes, N. G.; Tellgren, R.; Olovsson, I.","Structure and electron density of pentasodium trihydrogentetracarbonate Note: anisotropic displacement factors from ICSD","Acta Crystallographica, Section B","1990","46","4","466","474","10.1107/S0108768190002579","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007682","5.5385","","5.5385","","5.5385","","90","","90","","90","","169.893","","","","","","","","","","","","Synthetic","2","P a -3","-P 2ac 2ab 3","205","","","Cattierite","- Co S2 -","- Co S2 -","- Co4 S8 -","4","0.166667","","Nowack, E.; Schwarzenbach, D.; Hahn, T.","Charge densities in CoS2 and NiS2 (pyrite structure) Note: multipole model","Acta Crystallographica, Section B","1991","47","5","650","659","10.1107/S0108768191004871","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007683","5.6765","","5.6765","","5.6765","","90","","90","","90","","182.912","","","","135","","","","","","","","Synthetic","2","P a -3","-P 2ac 2ab 3","205","","","Vaesite","- Ni S2 -","- Ni S2 -","- Ni4 S8 -","4","0.166667","","Nowack, E.; Schwarzenbach, D.; Hahn, T.","Charge densities in CoS2 and NiS2 (pyrite structure) Note: multipole model, T = 135 K","Acta Crystallographica, Section B","1991","47","5","650","659","10.1107/S0108768191004871","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007684","5.764","","9.559","","10.194","","90","","92.95","","90","","560.925","","","","","","","","","","","","Synthetic","3","P 1 21/c 1","-P 2ybc","14","","","Xanthiosite","- As2 Ni3 O8 -","- As2 Ni3 O8 -","- As8 Ni12 O32 -","4","1","","Barbier, J.; Frampton, C.","Structures of orthorhombic and monoclinic Ni3(AsO4)2 Note: AnisoU's taken from ICSD","Acta Crystallographica, Section B","1991","47","4","457","462","10.1107/S0108768191002987","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007685","5.943","","11.263","","8.164","","90","","90","","90","","546.466","","","","","","","","","","","","","3","C m c e","-C 2ac 2","64","","","","- As2 Ni3 O8 -","- As2 Ni3 O8 -","- As8 Ni12 O32 -","4","0.25","","Barbier, J.; Frampton, C.","Structures of orthorhombic and monoclinic Ni3(AsO4)2 Note: AnisoU's taken from ICSD Note: polymorph of xanthiosite","Acta Crystallographica, Section B","1991","47","4","457","462","10.1107/S0108768191002987","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007689","4.988","","4.988","","17.068","","90","","90","","120","","367.761","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Calcite","- C Ca O3 -","- C Ca O3 -","- C6 Ca6 O18 -","6","0.166667","","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.","Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3","Acta Crystallographica, Section B","1995","51","6","929","939","10.1107/S0108768195006434","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007690","4.772","","4.772","","15.637","","90","","90","","120","","308.379","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Rhodochrosite","- C Mn O3 -","- C Mn O3 -","- C6 Mn6 O18 -","6","0.166667","","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.","Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 Sample: Synchrotron data","Acta Crystallographica, Section B","1995","51","6","929","939","10.1107/S0108768195006434","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007692","4.632","","4.632","","15.002","","90","","90","","120","","278.751","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","Magnesite","- C Mg O3 -","- C Mg O3 -","- C6 Mg6 O18 -","6","0.166667","","Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.","Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3","Acta Crystallographica, Section B","1995","51","6","929","939","10.1107/S0108768195006434","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007694","5.709","","5.707","","5.708","","90","","90.01","","90","","185.974","","","","","","","","","","","","Villamanin, Leon, Spain","5","P 1 21 1","P 2yb","4","","","Villamaninite","- Co0.06 Cu0.68 Fe0.11 Ni0.15 S2 -","- Co0.06 Cu0.68 Fe0.11 Ni0.15 S2 -","- Co0.24 Cu2.72 Fe0.44 Ni0.6 S8 -","4","2","","Marcos, C.; Paniagua, A.; Moreiras, D. B.; Garcia-Granda S; Diaz, M. R.","Villamaninite, a case of noncubic pyrite-type structure Sample: 1 Note: anisoU's from ICSD","Acta Crystallographica, Section B","1996","52","6","899","904","10.1107/S0108768196002996","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007695","5.704","","5.703","","5.704","","90","","89.99","","90","","185.551","","","","","","","","","","","","Villamanin, Leon, Spain","5","P 1 21 1","P 2yb","4","","","Villamaninite","- Co0.13 Cu0.53 Fe0.07 Ni0.27 S2 -","- Co0.13 Cu0.53 Fe0.07 Ni0.27 S2 -","- Co0.52 Cu2.12 Fe0.28 Ni1.08 S8 -","4","2","","Marcos, C.; Paniagua, A.; Moreiras, D. B.; Garcia-Granda S; Diaz, M. R.","Villamaninite, a case of noncubic pyrite-type structure Sample: 2 Note: anisoU's from ICSD","Acta Crystallographica, Section B","1996","52","6","899","904","10.1107/S0108768196002996","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007697","9.314","","9.314","","9.314","","90","","90","","90","","807.995","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","Murdochite","- Cu6 O8 Pb -","- Cu6 O8 Pb -","- Cu24 O32 Pb4 -","4","0.0208333","","Winkler, B.; Chall, M.; Pickard, C. J.; Milman, V.; White, J.","Structure of Cu6PbO8 Note: these are model structure derived from quantum calculations This model appears to be the stable phase at ambient conditions","Acta Crystallographica, Section B","2000","56","1","22","26","10.1107/S0108768199011015","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007698","8.623","","8.623","","8.623","","90","","90","","90","","641.173","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","Murdochite","- Cu6 O8 Pb -","- Cu6 O8 Pb -","- Cu24 O32 Pb4 -","4","0.0208333","","Winkler, B.; Chall, M.; Pickard, C. J.; Milman, V.; White, J.","Structure of Cu6PbO8 Note: these are model structure derived from quantum calculations This model appears to be the stable phase at high pressure","Acta Crystallographica, Section B","2000","56","1","22","26","10.1107/S0108768199011015","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007701","11.63","","11.63","","11.63","","90","","90","","90","","1573.04","","","","","","","","","","","","Elba Isle, Campo, Italy","4","I a -3 d","-I 4bd 2c 3","230","","","Spessartine","- Al2 Mn3 O12 Si3 -","- Al2 Mn3 O12 Si3 -","- Al16 Mn24 O96 Si24 -","8","0.0833333","","Gramaccioli, C. M.; Pilati, T.; Demartin, F.","Atomic displacement parameters for spessartine Mn3Al2Si3O12 and their lattice-dynamical interpretation","Acta Crystallographica, Section B","2002","58","6","965","969","10.1107/S0108768102017925","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9011080","8.949","","8.949","","8.949","","90","","90","","90","","716.677","","","","","","","","","","","","Synthetic","3","I 21 3","I 2b 2c 3","199","","","Corderoite","- Cl2 Hg3 S2 -","- Cl2 Hg3 S2 -","- Cl8 Hg12 S8 -","4","0.166667","","Frueh, A. J.; Gray, N.","Confirmation and refinement of the structure of Hg3S2Cl2","Acta Crystallographica, Section B","1968","24","","156","157","10.1107/S0567740868001858","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011083","11.827","","11.827","","11.895","","90","","90","","120","","1440.94","","","","","","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","Chloraluminite","- Al Cl3 H12 O6 -","- Al Cl3 H12 O6 -","- Al6 Cl18 H72 O36 -","6","0.166667","","Buchanan, D. R.; Harris, P. M.","A neutron and X-ray diffraction investigation of aluminium chloride hexahydrate Locality: synthetic Sample: single crystal X-ray diffraction data","Acta Crystallographica, Section B","1968","24","","954","960","10.1107/S056774086800347X","","","","","","","","","","","","","","","","","","","","","has coordinates","293656","2024-08-03","07:57:21",""
"9011085","12.329","","4.848","","8.133","","90","","104.24","","90","","471.181","","","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","Natrosilite","- Na2 O5 Si2 -","- Na2 O5 Si2 -","- Na8 O20 Si8 -","4","1","","Pant, A. K.","A reconsideration of the crystal structure of beta-Na2Si2O5","Acta Crystallographica, Section B","1968","24","","1077","1083","10.1107/S0567740868003729","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011086","4.664","","16.82","","9.081","","90","","90","","90","","712.391","","","","","","","","","","","","","3","A 2 m m","A -2 2","35","","","Kenhsuite","- Cl Hg1.5 S -","- Cl Hg1.5 S -","- Cl8 Hg12 S8 -","8","1","","Durovic, S.","The crystal structure of gamma-Hg3S2Cl2 Sample: one-layer structure used for interatomic functions","Acta Crystallographica, Section B","1968","24","","1661","1670","10.1107/S0567740868004814","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011088","9.328","","8.41","","4.5405","","90","","90","","90","","356.195","","","","","","","","","","","","","3","P b m m","-P 2 2b","51","","","Kenhsuite","- Cl Hg1.5 S -","- Cl Hg1.5 S -","- Cl4 Hg6 S4 -","4","0.5","","Durovic, S.","The crystal structure of gamma-Hg3S2Cl2 Sample: superposition structure","Acta Crystallographica, Section B","1968","24","","1661","1670","10.1107/S0567740868004814","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011089","2.766","","8.053","","3.332","","90","","92.02","","90","","74.173","","","","248.15","","","","","","","","Synthetic","1","C 1 2/c 1","-C 2yc","15","Gallium","","Gallium","- Ga -","- Ga -","- Ga4 -","4","0.5","","Bosio, L.; Defrain, A.; Curien, H.; Rimsky, A.","Structure cristalline du gallium-beta Sample: at T = 248.15 K Note: structure known as beta phase","Acta Crystallographica, Section B","1969","25","","995","995","10.1107/S0567740869003360","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011090","21.4","","3.06","","5.88","","90","","98","","90","","381.299","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- Fe7 O10 Si -","- Fe7 O10 Si -","- Fe14 O20 Si2 -","2","0.5","","Smuts, J.; Steyn, J. G. D.; Boeyens, J. C. A.","The crystal structure of an iron silicate, iscorite","Acta Crystallographica, Section B","1969","25","","1251","1255","10.1107/S0567740869003906","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011091","9.424","","9.424","","6.879","","90","","90","","120","","529.086","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Hydroxylapatite","- Ca5 H O13 P3 -","- Ca5 H O13 P3 -","- Ca10 H2 O26 P6 -","2","0.166667","","Sudarsanan, K.; Young, R. A.","Significant precision in crystal structural details: Holly Springs hydroxyapatite Locality: Holly Springs, Cherokee County, Georgia, USA Sample: X-23-4","Acta Crystallographica, Section B","1969","25","","1534","1543","10.1107/S0567740869004298","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011092","9.424","","9.424","","6.879","","90","","90","","120","","529.086","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Hydroxylapatite","- Ca5 H O13 P3 -","- Ca5 H O13 P3 -","- Ca10 H2 O26 P6 -","2","0.166667","","Sudarsanan, K.; Young, R. A.","Significant precision in crystal structural details: Holly Springs hydroxyapatite Locality: Holly Springs, Cherokee County, Georgia, USA Sample: X-23-6","Acta Crystallographica, Section B","1969","25","","1534","1543","10.1107/S0567740869004298","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011093","9.424","","9.424","","6.879","","90","","90","","120","","529.086","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Hydroxylapatite","- Ca5 H O13 P3 -","- Ca5 H O13 P3 -","- Ca10 H2 O26 P6 -","2","0.166667","","Sudarsanan, K.; Young, R. A.","Significant precision in crystal structural details: Holly Springs hydroxyapatite Locality: Holly Springs, Cherokee County, Georgia, USA Sample: X-23-10","Acta Crystallographica, Section B","1969","25","","1534","1543","10.1107/S0567740869004298","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011094","9.424","","9.424","","6.879","","90","","90","","120","","529.086","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Hydroxylapatite","- Ca5 H O13 P3 -","- Ca5 H O13 P3 -","- Ca10 H2 O26 P6 -","2","0.166667","","Sudarsanan, K.; Young, R. A.","Significant precision in crystal structural details: Holly Springs hydroxyapatite Locality: Holly Springs, Cherokee County, Georgia, USA Sample: Neutron","Acta Crystallographica, Section B","1969","25","","1534","1543","10.1107/S0567740869004298","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011099","8.89","","5.08","","6.63","","103.17","","107.08","","77.87","","275.366","","","","","","","","","","","","Almeria, Spain","4","P -1","-P 1","2","","","Rodalquilarite","- Cl Fe2 O12 Te4 -","- Cl Fe2 O12 Te4 -","- Cl Fe2 O12 Te4 -","1","0.5","","Dusausoy, Y.; Protas, J.","Determination et etude de la structure cristalline de la rodalquilarite, chlorotellurite acide de fer","Acta Crystallographica, Section B","1969","25","","1551","1558","10.1107/S0567740869004316","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011100","11.06","","11.06","","10.5","","90","","90","","120","","1112.32","","","","","","","","","","","","Tachgagalt mine, Morocco","6","P 63","P 6c","173","","","Jouravskite","- C H30 Ca3 Mn O25 S -","- C H30 Ca3 Mn O25 S -","- C2 H60 Ca6 Mn2 O50 S2 -","2","0.333333","","Granger, M. M.; Protas, J.","Determination et etude de la structure cristalline de la jouravskite Ca3MnIV(SO4)(CO3)(OH)*12(H2O)","Acta Crystallographica, Section B","1969","25","","1943","1951","10.1107/S0567740869005000","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011101","9.47","","7.63","","11.65","","90","","97.08","","90","","835.365","","","","","","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","","Larderellite","- B5 H4 N O10 -","- B5 H4 N O10 -","- B20 H16 N4 O40 -","4","1","","Merlino, S.; Sartori, F.","The crystal structure of lardellite, NH4B5O7(OH)2*H2O","Acta Crystallographica, Section B","1969","25","","2264","2270","10.1107/S0567740869005541","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:48",""
"9011102","12.83","","9.026","","13.44","","90","","123","","90","","1305.31","","","","","","","","","","","","Synthetic","4","C 1 c 1","C -2yc","9","","","Natron","- C H20 Na2 O13 -","- C H20 Na2 O13 -","- C4 H80 Na8 O52 -","4","1","","Taga, T.","Crystal structure of Na2CO3*10H2O","Acta Crystallographica, Section B","1969","25","","2656","2657","10.1107/S0567740869006236","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011103","11.26","","11.26","","21.48","","90","","90","","120","","2358.53","","","","","","","","","","","","Scawt Hill, Northern Ireland","5","P 3 1 c","P 3 -2c","159","","","Ettringite","- Al2 Ca6 H66 O49.68 S3 -","- Al2 Ca6 H63.36 O49.68 S3 -","- Al4 Ca12 H126.72 O99.36 S6 -","2","0.333333","","Moore, A. E.; Taylor, H. F. W.","Crystal structure of ettringite","Acta Crystallographica, Section B","1970","26","","386","393","10.1107/S0567740870002443","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9011104","6.802","","8.875","","4.703","","90","","102.12","","90","","277.581","","","","","","","","","","","","Synthetic","3","C 1 2/m 1","-C 2y","12","","","Keiviite-(Yb)","- O7 Si2 Yb2 -","- O7 Si2 Yb2 -","- O14 Si4 Yb4 -","2","0.25","","Smolin, Y. I.; Shepelev, Y. F.","The crystal structures of the rare earth pyrosilicates","Acta Crystallographica, Section B","1970","26","","484","492","10.1107/S0567740870002698","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011105","4.683","","5.556","","10.79","","90","","90","","96","","279.204","","","","","","","","","","","","","3","P 1 1 21/b","-P 2bc","14","","","","- Er2 O7 Si2 -","- Er2 O7 Si2 -","- Er4 O14 Si4 -","2","0.5","","Smolin, Y. I.; Shepelev, Y. F.","The crystal structures of the rare earth pyrosilicates","Acta Crystallographica, Section B","1970","26","","484","492","10.1107/S0567740870002698","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011106","13.87","","5.073","","8.33","","90","","90","","90","","586.12","","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- Gd2 O7 Si2 -","- Gd2 O7 Si2 -","- Gd8 O28 Si8 -","4","1","","Smolin, Y. I.; Shepelev, Y. F.","The crystal structures of the rare earth pyrosilicates","Acta Crystallographica, Section B","1970","26","","484","492","10.1107/S0567740870002698","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011107","5.394","","12.95","","8.72","","90","","90","","90","","609.112","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- Nd2 O7 Si2 -","- Nd2 O7 Si2 -","- Nd8 O28 Si8 -","4","1","","Smolin, Y. I.; Shepelev, Y. F.","The crystal structures of the rare earth pyrosilicates","Acta Crystallographica, Section B","1970","26","","484","492","10.1107/S0567740870002698","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011108","8.911","","8.911","","8.911","","90","","90","","90","","707.586","","","","","","","","","","","","Synthetic","1","I -4 3 m","I -4 2 3","217","","","Manganese-alpha","- Mn -","- Mn -","- Mn58 -","58","1.20833","","Oberteuffer, J. A.; Ibers, J. A.","A refinement of the atomic and thermal parameters of alpha-manganese from a single crystal","Acta Crystallographica, Section B","1970","26","","1499","1504","10.1107/S0567740870004399","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011109","10.17","","10.17","","10.17","","65.12","","65.12","","65.12","","826.857","","","","","","","","","","","","Synthetic","1","R -3 m :R","-P 3* 2","166","","","Boron","- B35 -","- B35 -","- B105 -","3","0.25","","Geist, D.; Kloss, R.; Follner, H.","Verfeinerung des beta-rhomboedrischen bors","Acta Crystallographica, Section B","1970","26","","1800","1802","10.1107/S0567740870004910","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011110","11.37","","11.37","","11.37","","90","","90","","90","","1469.88","","","","973.15","","","","","","","","Synthetic","3","P a -3","-P 2ac 2ab 3","205","","","Cliffordite","- O9 Te3 U -","- O9 Te3 U -","- O72 Te24 U8 -","8","0.333333","","Galy, J.; Meunier, G.","A propos de la cliffordite UTe3O8. Le Systeme UO3-TeO2 a 700 C. Structure cristalline de UTe3O9 Sample: T = 700 C","Acta Crystallographica, Section B","1971","27","","608","616","10.1107/S0567740871002632","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011111","16.07999","","6.69","","7.95","","90","","104.9","","90","","826.466","","","","","","","","","","","","Synthetic","4","C 1 2/c 1","-C 2yc","15","","","Hexahydroborite","- B2 Ca H12 O10 -","- B2 Ca H12 O10 -","- B8 Ca4 H48 O40 -","4","0.5","","Sedlacek, P.; Dornberger-Schiff K","An OD-Disordered modification of the calcium monoborate dihydrate Ca[B(OH)4]2*2H2O Sample: MDO (1)","Acta Crystallographica, Section B","1971","27","","1532","1541","10.1107/S0567740871004357","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011112","8.04","","6.69","","7.95","","90","","104.9","","90","","413.233","","","","","","","","","","","","Synthetic","4","P 1 2/c 1","-P 2yc","13","","","Hexahydroborite","- B2 Ca H12 O10 -","- B2 Ca H12 O10 -","- B4 Ca2 H24 O20 -","2","0.5","","Sedlacek, P.; Dornberger-Schiff K","An OD-Disordered modification of the calcium monoborate dihydrate Ca[B(OH)4]2*2H2O Sample: MDO (2)","Acta Crystallographica, Section B","1971","27","","1532","1541","10.1107/S0567740871004357","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011113","5.584","","14.6","","5.374","","90","","90","","90","","438.123","","","","","","","","","","","","Synthetic","4","I b m 2","I 2 -2b","46","","","Brownmillerite","- Al Ca2 Fe O5 -","- Al Ca2 Fe O5 -","- Al4 Ca8 Fe4 O20 -","4","0.5","","Colville, A. A.; Geller, S.","The crystal structure of brownmillerite, Ca2FeAlO5 Note: no bond lengths could be reproduced","Acta Crystallographica, Section B","1971","27","12","2311","2315","10.1107/S056774087100579X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011114","16.51","","11.277","","3.645","","90","","96.8","","90","","673.864","","","","","","","","","","","","Synthetic","4","P 1 21/n 1","-P 2yn","14","","","Guanine","- C5 H7 N5 O2 -","- C5 H7 N5 O2 -","- C20 H28 N20 O8 -","4","1","","Thewalt, U.; Bugg, C. E.; Marsh, R. E.","The crystal structure of guanine monohydrate","Acta Crystallographica, Section B","1971","27","","2358","2362","10.1107/S0567740871005880","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011115","10.222","","10.222","","14.152","","90","","90","","120","","1280.62","","","","","","","","","","","","Synthetic","4","P 6/m c c","-P 6 2c","192","","","Merrihueite","- K2 Mg5 O30 Si12 -","- K2 Mg5 O30 Si12 -","- K4 Mg10 O60 Si24 -","2","0.0833333","","Khan, A. A.; Baur, W. H.; Forbes, W. C.","Synthetic magnesian merrihueite, dipotassium pentamagnesium dodecasilicate: a tetrahedral magnesiosilicate framework crystal structure","Acta Crystallographica, Section B","1972","28","","267","272","10.1107/S0567740872002171","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011116","9.054","","9.083","","11.601","","90","","90.81","","90","","953.942","","","","299.15","","","","","","","","Synthetic","1","P 1 21/n 1","-P 2yn","14","","","Selenium","- Se8 -","- Se8 -","- Se32 -","4","1","","Cherin, P.; Unger, P.","Refinement of the crystal structure of alpha-monoclinic Se Sample: at T = 26 C Note: structure known as alpha phase","Acta Crystallographica, Section B","1972","28","","313","317","10.1107/S0567740872002249","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011117","10.0506","","10.0506","","10.0506","","90","","90","","90","","1015.26","","","","","","","","","","","","Synthetic","2","I 2 3","I 2 2 3","197","","","Moschellandsbergite","- Ag5 Hg7.55 -","- Ag5 Hg7.55 -","- Ag20 Hg30.2 -","4","0.166667","","Fairhurst, C. W.; Cohen, J. B.","The crystal structure of two compounds found in dental amalgam: Ag2Hg3 and Ag3Sn","Acta Crystallographica, Section B","1972","28","","371","378","10.1107/S0567740872002432","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011118","5.968","","4.7802","","5.1843","","90","","90","","90","","147.899","","","","","","","","","","","","Synthetic","2","P m m n :2","-P 2ab 2a","59","","","","- Ag3 Sn -","- Ag3 Sn -","- Ag6 Sn2 -","2","0.25","","Fairhurst, C. W.; Cohen, J. B.","The crystal structure of two compounds found in dental amalgam: Ag2Hg3 and Ag3Sn","Acta Crystallographica, Section B","1972","28","","371","378","10.1107/S0567740872002432","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011119","22.83","","7.651","","3.81","","90","","91.36","","90","","665.314","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","Kladnoite","- C8 H5 N O2 -","- C8 H5 N O2 -","- C32 H20 N4 O8 -","4","1","","Matzat, E.","Die kristallstruktur des phtalimids (kladnoit)","Acta Crystallographica, Section B","1972","28","","415","418","10.1107/S056774087200250X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011120","10.593","","13.523","","5.203","","90","","90","","90","","745.325","","","","220","","","","","","","","Synthetic","1","C m c m","-C 2c 2","63","","","Gallium","- Ga -","- Ga -","- Ga40 -","40","2.5","","Bosio, L.; Curien, H.; Dupont, M.; Rimsky, A.","Structure cristalline de Ga-gamma Sample: at T = 220 K Note: structure known as gamma phase","Acta Crystallographica, Section B","1972","28","","1974","1975","10.1107/S0567740872005357","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011121","11.043","","6.7","","8.031","","90","","113.42","","90","","545.246","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","Phosphammite","- H9 N2 O4 P -","- H9 N2 O4 P -","- H36 N8 O16 P4 -","4","1","","Khan, A. A.; Roux, J. P.; James, W. J.","The crystal structure of diammonium hydrogen phosphate, (NH4)2HPO4","Acta Crystallographica, Section B","1972","28","","2065","2069","10.1107/S0567740872005539","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011122","10.476","","13.822","","10.606","","90","","91.62","","90","","1535.13","","","","","","","","","","","","Synthetic","3","P 1 21/n 1","-P 2yn","14","","","Sidwillite","- H4 Mo O5 -","- H4 Mo O5 -","- H64 Mo16 O80 -","16","4","","Krebs, B.","Die kristallstruktur von MoO3*2H2O","Acta Crystallographica, Section B","1972","28","","2222","2231","10.1107/S0567740872005849","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011123","8.035","","10.309","","3.795","","90","","90","","90","","314.351","","","","","","","","","","","","Synthetic","4","P 21 21 2","P 2 2ab","18","","","Oxammite","- C2 H10 N2 O5 -","- C2 H10 N2 O5 -","- C4 H20 N4 O10 -","2","0.5","","Taylor, J. C.; Sabine, T. M.","Isotope and bonding effects in ammonium oxalate monohydrate, determined by the combined use of neutron and X-ray diffraction analyses Locality: synthetic Sample: HOX(XR)","Acta Crystallographica, Section B","1972","28","","3340","3351","10.1107/S0567740872007927","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011124","8.025","","10.3","","3.799","","90","","90","","90","","314.016","","","","","","","","","","","","Synthetic","4","P 21 21 2","P 2 2ab","18","","","Oxammite","- C2 H10 N2 O5 -","- C2 H10 N2 O5 -","- C4 H20 N4 O10 -","2","0.5","","Taylor, J. C.; Sabine, T. M.","Isotope and bonding effects in ammonium oxalate monohydrate, determined by the combined use of neutron and X-ray diffraction analyses Locality: synthetic Sample: NOX(XR)","Acta Crystallographica, Section B","1972","28","","3340","3351","10.1107/S0567740872007927","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011125","8.027","","10.298","","3.816","","90","","90","","90","","315.438","","","","","","","","","","","","Synthetic","4","P 21 21 2","P 2 2ab","18","","","Oxammite","- C2 H10 N2 O5 -","- C2 H10 N2 O5 -","- C4 H20 N4 O10 -","2","0.5","","Taylor, J. C.; Sabine, T. M.","Isotope and bonding effects in ammonium oxalate monohydrate, determined by the combined use of neutron and X-ray diffraction analyses Locality: synthetic Sample: DOX(XR)","Acta Crystallographica, Section B","1972","28","","3340","3351","10.1107/S0567740872007927","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011126","8.035","","10.309","","3.795","","90","","90","","90","","314.351","","","","","","","","","","","","Synthetic","4","P 21 21 2","P 2 2ab","18","","","Oxammite","- C2 H10 N2 O5 -","- C2 H10 N2 O5 -","- C4 H20 N4 O10 -","2","0.5","","Taylor, J. C.; Sabine, T. M.","Isotope and bonding effects in ammonium oxalate monohydrate, determined by the combined use of neutron and X-ray diffraction analyses Locality: synthetic Sample: HOX(N)","Acta Crystallographica, Section B","1972","28","","3340","3351","10.1107/S0567740872007927","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011127","8.025","","10.3","","3.799","","90","","90","","90","","314.016","","","","","","","","","","","","Synthetic","4","P 21 21 2","P 2 2ab","18","","","Oxammite","- C2 H2 N2 O5 -","- C2 H2 N2 O5 -","- C4 H4 N4 O10 -","2","0.5","","Taylor, J. C.; Sabine, T. M.","Isotope and bonding effects in ammonium oxalate monohydrate, determined by the combined use of neutron and X-ray diffraction analyses Locality: synthetic Sample: NOX(N)","Acta Crystallographica, Section B","1972","28","","3340","3351","10.1107/S0567740872007927","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011128","8.027","","10.298","","3.816","","90","","90","","90","","315.438","","","","","","","","","","","","Synthetic","4","P 21 21 2","P 2 2ab","18","","","Oxammite","- C2 H10 N2 O5 -","- C2 H10 N2 O5 -","- C4 H20 N4 O10 -","2","0.5","","Taylor, J. C.; Sabine, T. M.","Isotope and bonding effects in ammonium oxalate monohydrate, determined by the combined use of neutron and X-ray diffraction analyses Locality: synthetic Sample: DOX(N)","Acta Crystallographica, Section B","1972","28","","3340","3351","10.1107/S0567740872007927","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011129","14.7","","14.88","","8.95","","90","","104.74","","90","","1893.26","","","","","","","","","","","","Synthetic","4","C 1 2/c 1","-C 2yc","15","","","Ponomarevite","- Cl10 Cu4 K4 O -","- Cl10 Cu4 K4 O -","- Cl40 Cu16 K16 O4 -","4","0.5","","de Boer, J. J.; Bright, D.; Helle, J. N.","The structure of the potassium salt of mu4-oxo-hexa-mu-chloro- tetra[chlorocuprate(II)], K4Cu4OCl10","Acta Crystallographica, Section B","1972","28","","3436","3437","10.1107/S0567740872008088","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011130","11.119","","16.474","","13.576","","90","","112.83","","90","","2291.96","","","","","","","","","","","","Synthetic","4","C 1 2/c 1","-C 2yc","15","","","Sborgite","- B5 H10 Na O13 -","- B5 H10 Na O13 -","- B40 H80 Na8 O104 -","8","1","","Merlino, S.; Sartori, F.","The crystal structure of sborgite, NaB5O6(OH)4*3H2O","Acta Crystallographica, Section B","1972","28","","3559","3567","10.1107/S0567740872008349","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011131","9.745","","9.745","","7.265","","90","","90","","120","","597.489","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","Strontium-apatite","- H0.886 O12.886 P3 Sr4.894 -","- H0.886 O12.886 P3 Sr4.8944 -","- H1.772 O25.772 P6 Sr9.7888 -","2","0.166667","","Sudarsanan, K.; Young, R. A.","Structure of strontium hydroxide phosphate, Sr5(PO4)3OH Locality: synthetic","Acta Crystallographica, Section B","1972","28","","3668","3670","10.1107/S0567740872008544","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011133","5.385","","5.385","","10.754","","90","","90","","90","","311.847","","","","","","","","","","","","Synthetic","3","I -4 2 m","I -4 2","121","","","Famatinite","- Cu3 S4 Sb -","- Cu3 S4 Sb -","- Cu6 S8 Sb2 -","2","0.125","","Garin, J.; Parthe, E.","The crystal structure of Cu3PSe4 and other ternary normal tetrahedral structure compounds with composition 1_356_4","Acta Crystallographica, Section B","1972","28","","3672","3674","10.1107/S0567740872008568","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011134","7.697","","6.661","","6.381","","90","","90","","90","","327.152","","","","","","","","","","","","Synthetic","3","P m n 21","P 2ac -2","31","","","","- Cu3 P Se4 -","- Cu3 P Se4 -","- Cu6 P2 Se8 -","2","0.5","","Garin, J.; Parthe, E.","The crystal structure of Cu3PSe4 and other ternary normal tetrahedral structure compounds with composition 1_356_4","Acta Crystallographica, Section B","1972","28","","3672","3674","10.1107/S0567740872008568","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011135","6.949","","6.949","","6.227","","90","","90","","90","","300.693","","","","","","","","","","","","Synthetic","3","I 41/a m d :2","-I 4bd 2","141","","","","- As Lu O4 -","- As Lu O4 -","- As4 Lu4 O16 -","4","0.125","","Lohmuller, G.; Schmidt, G.; Deppisch, B.; Gramlich, V.; Scheringer, C.","Die kristallstrukturen von yttrium-vanadat, lutetium-phosphat und lutetium-arsenat Locality: synthetic Note: isostructural with Chernovite-(Y)","Acta Crystallographica, Section B","1973","29","","141","142","10.1107/S0567740873002098","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011136","6.792","","6.792","","5.955","","90","","90","","90","","274.712","","","","","","","","","","","","Synthetic","3","I 41/a m d :2","-I 4bd 2","141","","","","- Lu O4 P -","- Lu O4 P -","- Lu4 O16 P4 -","4","0.125","","Lohmuller, G.; Schmidt, G.; Deppisch, B.; Gramlich, V.; Scheringer, C.","Die kristallstrukturen von yttrium-vanadat, lutetium-phosphat und lutetium-arsenat Locality: synthetic Note: isostructural with xenotime-(Y)","Acta Crystallographica, Section B","1973","29","","141","142","10.1107/S0567740873002098","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011137","7.12","","7.12","","6.289","","90","","90","","90","","318.817","","","","","","","","","","","","Synthetic","3","I 41/a m d :2","-I 4bd 2","141","","","Wakefieldite-(Y)","- O4 V Y -","- O4 V Y -","- O16 V4 Y4 -","4","0.125","","Lohmuller, G.; Schmidt, G.; Deppisch, B.; Gramlich, V.; Scheringer, C.","Die kristallstrukturen von yttrium-vanadat, lutetium-phosphat und lutetium-arsenat Locality: synthetic","Acta Crystallographica, Section B","1973","29","","141","142","10.1107/S0567740873002098","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011138","10.459","","5.295","","10.382","","90","","90","","90","","574.959","","","","","","","","","","","","Synthetic","3","P n a m","-P 2c 2n","62","","","Cavoite","- Ca O7 V3 -","- Ca O7 V3 -","- Ca4 O28 V12 -","4","0.5","","Bouloux, J. C.; Galy, J.","Les hypovanadates MV3O7 (M=Ca,Sr,Cd). Structure cristalline de CaV3O7","Acta Crystallographica, Section B","1973","29","","269","275","10.1107/S0567740873002335","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011139","9.087","","9.087","","17.02","","90","","90","","120","","1217.11","","","","191","","","","","","","","","1","R -3 m :H","-R 3 2""","166","","","Gallium","- Ga -","- Ga -","- Ga66 -","66","1.83333","","Bosio, L.; Curien, H.; Dupont, M.; Rimsky, A.","Structure cristalline de Ga-delta Loclity: synthetic Sample: at T = 191 K Note: structure known as the delta phase","Acta Crystallographica, Section B","1973","29","","367","368","10.1107/S0567740873002530","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011140","6.871","","9.322","","7.602","","90","","109.08","","90","","460.169","","","","","","","","","","","","Synthetic","3","P 1 21/c 1","-P 2ybc","14","","","Rajite","- Cu O5 Te2 -","- Cu O5 Te2 -","- Cu4 O20 Te8 -","4","1","","Hanke, K.; Kupcik, V.; Lindqvist, O.","The crystal structure of CuTe2O5","Acta Crystallographica, Section B","1973","29","","963","970","10.1107/S0567740873003699","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011141","10.161","","5.363","","7.862","","90","","90","","90","","428.427","","","","","","","","","","","","Synthetic","3","P c a 21","P 2c -2ac","29","","","Schmitterite","- O5 Te U -","- O5 Te U -","- O20 Te4 U4 -","4","1","","Meunier, G.; Galy, J.","Structure cristalline de la schmitterite synthetique UTeO5","Acta Crystallographica, Section B","1973","29","","1251","1255","10.1107/S0567740873004334","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011142","8.393","","6.0652","","16.156","","90","","108.09","","90","","781.772","","","","","","","","","","","","Synthetic","3","P 1 21/c 1","-P 2ybc","14","","","Stoiberite","- Cu5 O10 V2 -","- Cu5 O10 V2 -","- Cu20 O40 V8 -","4","1","","Shannon, R. D.; Calvo, C.","Crystal structure of Cu5V2O10","Acta Crystallographica, Section B","1973","29","","1338","1345","10.1107/S0567740873004474","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011143","8.73","","5.08","","15.64","","90","","128.4","","90","","543.577","","","","","","","","","","","","Synthetic","3","P 1 21/c 1","-P 2ybc","14","","","Chursinite","- As Hg3 O4 -","- As Hg3 O4 -","- As4 Hg12 O16 -","4","1","","Kamenar, B.; Kaitner, B.","The crystal structure of mercury(I) orthoarsenate","Acta Crystallographica, Section B","1973","29","","1666","1669","10.1107/S0567740873005224","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011144","7.023","","11.986","","9.473","","90","","90.9","","90","","797.317","","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- Ca4 O9 P2 -","- Ca4 O9 P2 -","- Ca16 O36 P8 -","4","2","","Dickens, B.; Brown, W. E.; Kruger, G. J.; Stewart, J. M.","Ca4(PO4)2O, tetracalcium diphosphate monooxide. Crystal structure and relationships to Ca5(PO4)3OH and K3Na(SO4)2 Note: z(O11) corrected to match reported bond lengths","Acta Crystallographica, Section B","1973","29","","2046","2056","10.1107/S0567740873006102","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011145","10.585","","10.585","","5.383","","90","","90","","90","","603.123","","","","","","","","","","","","Synthetic","3","P -4 2 m","P -4 2","111","","","Mooihoekite","- Cu9 Fe9 S16 -","- Cu9 Fe9 S16 -","- Cu9 Fe9 S16 -","1","0.125","","Hall, S. R.; Rowland, J. F.","The crystal structure of synthetic mooihoekite, Cu9Fe9S16","Acta Crystallographica, Section B","1973","29","","2365","2372","10.1107/S0567740873006710","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011146","9.8438","","9.0439","","5.354","","90","","107.215","","90","","455.294","","","","","","","","","","","","Synthetic","4","C 1 2/c 1","-C 2yc","15","","","Jervisite","- Na O6 Sc Si2 -","- Na O6 Sc Si2 -","- Na4 O24 Sc4 Si8 -","4","0.5","","Hawthorne, F. C.; Grundy, H. D.","Refinement of the crystal structure of NaScSi2O6","Acta Crystallographica, Section B","1973","29","","2615","2616","10.1107/S0567740873007156","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011147","10.636","","6.9187","","6.4359","","90.46","","97.87","","109.2","","442.331","","","","","","","","","","","","guano deposits","5","P -1","-P 1","2","","","Stercorite","- H9 N Na O8 P -","- H9 N Na O8 P -","- H18 N2 Na2 O16 P2 -","2","1","","Ferraris, G.; Franchini-Angela M","Hydrogen bonding in the crystalline state. Crystal structure and twinning of NaNH4HPO4*4H2O (Stercorite)","Acta Crystallographica, Section B","1974","30","","504","510","10.1107/S0567740874003062","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011148","6.3313","","10.1178","","6.5029","","90","","114.407","","90","","379.341","","","","","","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","","Hydrohalite","- Cl H4 Na O2 -","- Cl H4 Na O2 -","- Cl4 H16 Na4 O8 -","4","1","","Klewe, B.; Pedersen, B.","The crystal structure of sodium chloride dihydrate","Acta Crystallographica, Section B","1974","30","","2363","2371","10.1107/S0567740874007138","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011149","9.865","","14.3","","8.668","","90","","124.2","","90","","1011.35","","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","Phillipsite-Ca","- Al2.672 Ca0.82 H12 K O22 Si5.328 -","- Al2.672 Ca0.82 H12 K O22 Si5.328 -","- Al5.344 Ca1.64 H24 K2 O44 Si10.656 -","2","0.5","","Rinaldi, R.; Pluth, J. J.; Smith, J. V.","Zeolites of the phillipsite family. Refinement of the crystal structure of phillipsite and harmotome","Acta Crystallographica, Section B","1974","30","","2426","2433","10.1107/S0567740874007242","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011150","9.879","","14.139","","8.693","","90","","124.81","","90","","996.944","","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","Harmotome","- Al2.48 Ba Ca0.3 H12 O22 Si5.52 -","- Al2.48 Ba Ca0.3 H12 O22 Si5.52 -","- Al4.96 Ba2 Ca0.6 H24 O44 Si11.04 -","2","0.5","","Rinaldi, R.; Pluth, J. J.; Smith, J. V.","Zeolites of the phillipsite family. Refinement of the crystal structure of phillipsite and harmotome","Acta Crystallographica, Section B","1974","30","","2426","2433","10.1107/S0567740874007242","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011152","8.412","","9.8","","18.957","","90","","90","","90","","1562.77","","","","","","","","","","","","Synthetic","4","P b c a","-P 2ac 2ab","61","","","Mercallite","- H K O4 S -","- H K O4 S -","- H16 K16 O64 S16 -","16","2","","Cotton, F. A.; Frenz, B. A.; Hunter, D. L.","The structure of potassium hydrogensulfate Note: y(O23), z(H1), x(H2) corrected","Acta Crystallographica, Section B","1975","31","","302","304","10.1107/S0567740875002580","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011153","6.472","","10.724","","5.259","","90","","90","","90","","365.005","","","","","","","","","","","","Synthetic","4","P 21 a b","P -2b 2a","29","","","Thermonatrite","- C H2 Na2 O4 -","- C H2 Na2 O4 -","- C4 H8 Na8 O16 -","4","1","","Wu, K. K.; Brown, I. D.","A neutron diffraction study of Na2CO3*H2O","Acta Crystallographica, Section B","1975","31","","890","892","10.1107/S0567740875004001","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011154","10.629","","18.339","","5.04","","90","","90","","90","","982.423","","","","","","","","","","","","Synthetic","4","P n m a","-P 2ac 2n","62","","","Hopeite","- H8 O12 P2 Zn3 -","- H8 O12 P2 Zn3 -","- H32 O48 P8 Zn12 -","4","0.5","","Whitaker, A.","The crystal structure of hopeite, Zn3(PO4)2*4H2O","Acta Crystallographica, Section B","1975","31","","2026","2035","10.1107/S0567740875006784","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011155","6.59","","6.59","","17.04","","90","","90","","90","","740.015","","","","","","","","","","","","","3","P 41 21 2","P 4abw 2nw","92","","","","- O9 S2 Sb2 -","- O9 S2 Sb2 -","- O36 S8 Sb8 -","4","0.5","","Mercier, R.; Douglade, J.; Theobald, F. R.","Structure cristalline de Sb2O3*2SO3","Acta Crystallographica, Section B","1975","31","","2081","2085","10.1107/S0567740875006899","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011156","10.705","","10.734","","31.63","","90","","90","","90","","3634.52","","","","","","","","","","","","Lydenburg District, Transvaal, South Africa","3","P 2 2 2","P 2 2","16","","","Haycockite","- Cu4 Fe5 S8 -","- Cu4 Fe5 S8 -","- Cu48 Fe60 S96 -","12","3","","Rowland, J. F.; Hall, S. R.","Haycockite, Cu4Fe5S8: a superstructure in the chalcopyrite series","Acta Crystallographica, Section B","1975","31","","2105","2112","10.1107/S0567740875006929","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011157","10.95","","21.862","","10.95","","90","","90","","90","","2621.31","","","","","","","","","","","","Cornwall, England","3","P b c a","-P 2ac 2ab","61","","","Bornite","- Cu2.5 Fe0.5 S2 -","- Cu2.49999 Fe0.50001 S2 -","- Cu79.9997 Fe16.0003 S64 -","32","4","","Koto, K.; Morimoto, N.","Superstructure investigation of bornite, Cu5FeS4, by the modified partial Patterson function","Acta Crystallographica, Section B","1975","31","","2268","2273","10.1107/S0567740875007376","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011158","12.015","","6.518","","11.173","","90","","90","","90","","875","","","","","","","","","","","","Synthetic","4","P n a 21","P 2c -2n","33","","","Nasinite","- B5 H5 Na2 O11 -","- B5 H5 Na2 O11 -","- B20 H20 Na8 O44 -","4","1","","Corazza, E.; Menchetti, S.; Sabelli, C.","The crystal structure of nasinite, Na2[B5O8(OH)]*2H2O","Acta Crystallographica, Section B","1975","31","","2405","2410","10.1107/S0567740875007704","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011159","7.185","","7.185","","7.351","","90","","90","","120","","328.648","","","","","","","","","","","","Synthetic","2","P -3 c 1","-P 3 2""c","165","","","Fluocerite-(La)","- F3 La -","- F3 La -","- F18 La6 -","6","0.5","","Cheetham, A. K.; Fender, B. E. F.; Fuess, H.; Wright, A. F.","A powder neutron diffraction study of lanthanum and cerium trifluorides Chem 5 (1966) 1466-1468","Acta Crystallographica, Section B","1976","32","","94","97","10.1107/S0567740876002380","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011160","7.131","","7.131","","7.286","","90","","90","","120","","320.864","","","","","","","","","","","","Synthetic","2","P -3 c 1","-P 3 2""c","165","","","Fluocerite-(Ce)","- Ce F3 -","- Ce F3 -","- Ce6 F18 -","6","0.5","","Cheetham, A. K.; Fender, B. E. F.; Fuess, H.; Wright, A. F.","A powder neutron diffraction study of lanthanum and cerium trifluorides","Acta Crystallographica, Section B","1976","32","","94","97","10.1107/S0567740876002380","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011161","10.438","","10.438","","37.15","","90","","90","","120","","3505.29","","","","","","","","","","","","Synthetic","5","R 3 c :H","R 3 -2""c","161","","","Whitlockite","- Ca9 H Mn O28 P7 -","- Ca9 H Mn O28 P7 -","- Ca54 H6 Mn6 O168 P42 -","6","0.333333","","Kostiner, E.; Rea, J. R.","The crystal structure of manganese-whitlockite, Ca18Mn2H2(PO4)14","Acta Crystallographica, Section B","1976","32","","250","253","10.1107/S0567740876002690","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011162","14.639","","8.466","","13.438","","90","","114.21","","90","","1518.95","","","","","","","","","","","","South Ouray, Utah","6","C 1 2/c 1","-C 2yc","15","","","Garrelsite","- B7 Ba3 H4 Na O20 Si2 -","- B7 Ba3 H4 Na O20 Si2 -","- B28 Ba12 H16 Na4 O80 Si8 -","4","0.5","","Ghose, S.; Wan, C.; Ulbrich, H. H.","Structural chemistry of borosilicates. I. Garrelsite, NaBa3Si2B7O16(OH)4, a silicoborate with the pentaborate [B5O12]9- polyanion","Acta Crystallographica, Section B","1976","32","","824","832","10.1107/S0567740876004019","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011163","10.84","","23.693","","6.902","","90","","90","","90","","1772.66","","","","","","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Cu H12 N6 O6 -","- Cu H12 N6 O6 -","- Cu8 H96 N48 O48 -","8","1","","Morosin, B.","The crystal structure of copper(II) tetraammine nitrate","Acta Crystallographica, Section B","1976","32","","1237","1240","10.1107/S0567740876005013","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011164","9.172","","9.172","","9.172","","69.02","","69.02","","69.02","","648.885","","","","","","","","","","","","Diamantina region, Brazil","5","R -3 :R","-P 3*","148","","","Senaite","- Fe6.34 Mn O38 Pb0.83 Ti13.66 -","- Fe6.3398 Mn O38 Pb0.83 Ti13.6602 -","- Fe6.3398 Mn O38 Pb0.83 Ti13.6602 -","1","0.166667","","Grey, I. E.; Lloyd, D. J.","The crystal structure of senaite","Acta Crystallographica, Section B","1976","32","","1509","1513","10.1107/S0567740876012478","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011165","12.073","","19.023","","5.876","","90","","90","","90","","1349.51","","","","","","","","","","","","","3","C c c 2","C 2 -2c","37","","","","- O15 S2 Sb6 -","- O15 S2 Sb6 -","- O60 S8 Sb24 -","4","0.5","","Bovin, J. O.","The crystal structure of the antimony(III) oxide sulphate Sb6O7(SO4)2","Acta Crystallographica, Section B","1976","32","","1771","1777","10.1107/S0567740876006377","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011166","8.429","","9.807","","18.976","","90","","90","","90","","1568.62","","","","","","","","","","","","Synthetic","4","P b c a","-P 2ac 2ab","61","","","Mercallite","- H K O4 S -","- H K O4 S -","- H16 K16 O64 S16 -","16","2","","Payan, F.; Haser, R.","On the hydrogen bonding in potassium hydrogen sulphate. Comparison with a previous crystal structure determination","Acta Crystallographica, Section B","1976","32","","1875","1879","10.1107/S0567740876006572","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011167","13.12","","4.75","","17.55","","90","","126.3","","90","","881.457","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- O12 S3 Sb2 -","- O12 S3 Sb2 -","- O48 S12 Sb8 -","4","1","","Mercier, R.; Douglade, J.; Bernard, J.","Structure cristalline de Sb2O3*3SO3","Acta Crystallographica, Section B","1976","32","","2787","2791","10.1107/S0567740876008881","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011168","10.728","","7.67","","6.702","","97.87","","96.97","","104.74","","521.225","","","","","","","","","","","","Synthetic","5","P -1","-P 1","2","","","Hannayite","- H28 Mg3 N2 O24 P4 -","- H28 Mg3 N2 O24 P4 -","- H28 Mg3 N2 O24 P4 -","1","0.5","","Catti, M.; Franchini-Angela M","Hydrogen bonding in the crystalline state. Structure of Mg3(NH4)2(HPO4)4*8H2O (hannayite), and crystal-chemical relationships with schertelite and struvite","Acta Crystallographica, Section B","1976","32","","2842","2848","10.1107/S056774087600900X","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011169","5.456","","4.814","","11.787","","90","","90","","90","","309.588","","","","","","","","","","","","Synthetic","2","P n a 21","P 2c -2n","33","","","Cervantite","- O2 Sb -","- O2 Sb -","- O16 Sb8 -","8","2","","Thornton, G.","A neutron diffraction study of a-Sb2O4","Acta Crystallographica, Section B","1977","33","","1271","1273","10.1107/S0567740877005822","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011170","10.9251","","10.9251","","23.8143","","90","","90","","120","","2461.61","","","","","","","","","","","","Synthetic","1","R -3 m :H","-R 3 2""","166","Boron","","Boron","- B -","- B8.741 -","- B314.676 -","36","1","","Callmer, B.","An accurate refinement of the beta-rhombohedral boron structure","Acta Crystallographica, Section B","1977","33","","1951","1954","10.1107/S0567740877007389","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011171","8.615","","8.24","","5.953","","90","","90","","90","","422.589","","","","","","","","","","","","","4","P 21/n 1 1","-P 2xn","14","","","Olivenite","- As Cu2 H O5 -","- As Cu2 H O5 -","- As4 Cu8 H4 O20 -","4","1","","Toman, K.","The symmetry and crystal structure of olivenite Sample: alpha = .23","Acta Crystallographica, Section B","1977","33","","2628","2631","10.1107/S0567740877009042","","","","","","","","","","","","","","","","","","","","","has coordinates","287588","2023-11-14","18:05:45",""
"9011172","8.615","","8.24","","5.953","","90","","90","","90","","422.589","","","","","","","","","","","","","4","P 21/n 1 1","-P 2xn","14","","","Olivenite","- As Cu2 H O5 -","- As Cu2 H O5 -","- As4 Cu8 H4 O20 -","4","1","","Toman, K.","The symmetry and crystal structure of olivenite Sample: alpha = .00","Acta Crystallographica, Section B","1977","33","","2628","2631","10.1107/S0567740877009042","","","","","","","","","","","","","","","","","","","","","has coordinates","287588","2023-11-14","18:05:45",""
"9011173","3.894","","3.894","","6.818","","90","","90","","90","","103.383","","","","","","","","","","","","Synthetic","3","P 4/n m m :2","-P 4a 2a","129","","","Rorisite","- Ca Cl F -","- Ca Cl F -","- Ca2 Cl2 F2 -","2","0.125","","Liebich, W.; Nicollin, D.","Refinement of the PbFCl types BaFI, BaFBr and CaFCl Note: matlockite structure","Acta Crystallographica, Section B","1977","33","","2790","2794","10.1107/S0567740877009480","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011174","4.508","","4.508","","7.441","","90","","90","","90","","151.216","","","","","","","","","","","","Synthetic","3","P 4/n m m :2","-P 4a 2a","129","","","","- Ba Br F -","- Ba Br F -","- Ba2 Br2 F2 -","2","0.125","","Liebich, W.; Nicollin, D.","Refinement of the PbFCl types BaFI, BaFBr and CaFCl Note: matlockite structure","Acta Crystallographica, Section B","1977","33","","2790","2794","10.1107/S0567740877009480","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011175","4.654","","4.654","","7.962","","90","","90","","90","","172.455","","","","","","","","","","","","Synthetic","3","P 4/n m m :2","-P 4a 2a","129","","","","- Ba F I -","- Ba F I -","- Ba2 F2 I2 -","2","0.125","","Liebich, W.; Nicollin, D.","Refinement of the PbFCl types BaFI, BaFBr and CaFCl Note: matlockite structure","Acta Crystallographica, Section B","1977","33","","2790","2794","10.1107/S0567740877009480","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011177","8.557","","13.04","","7.2","","90","","115.69","","90","","723.986","","","","","","","","","","","","","7","C 1 2/m 1","-C 2y","12","","","Hyalophane","- Al1.42 Ba0.39 Ca0.01 K0.43 Na0.17 O8 Si2.58 -","- Al1.42 Ba0.39 Ca0.01 K0.43 Na0.17 O8 Si2.58 -","- Al5.68 Ba1.56 Ca0.04 K1.72 Na0.68 O32 Si10.32 -","4","0.5","","De Pieri, R.; Quareni, S.; Hall, K. M.","Refinement of the structures of low and high hyalophanes Sample: Low hyalophane","Acta Crystallographica, Section B","1977","33","","3073","3076","10.1107/S0567740877010280","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011178","8.556","","13.045","","7.189","","90","","115.63","","90","","723.436","","","","","","","","","","","","","7","C 1 2/m 1","-C 2y","12","","","Hyalophane","- Al1.42 Ba0.39 Ca0.01 K0.43 Na0.17 O8 Si2.58 -","- Al1.42 Ba0.39 Ca0.01 K0.43 Na0.17 O8 Si2.58 -","- Al5.68 Ba1.56 Ca0.04 K1.72 Na0.68 O32 Si10.32 -","4","0.5","","De Pieri, R.; Quareni, S.; Hall, K. M.","Refinement of the structures of low and high hyalophanes Sample: High hyalophane","Acta Crystallographica, Section B","1977","33","","3073","3076","10.1107/S0567740877010280","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011179","16.872","","10.359","","6.599","","90","","90","","90","","1153.35","","","","","","","","","","","","Synthetic","4","P b c a","-P 2ac 2ab","61","","","Dorfmanite","- H5 Na2 O6 P -","- H5 Na2 O6 P -","- H40 Na16 O48 P8 -","8","1","","Catti, M.; Ferraris, G.; Franchini-Angela M","The crystal structure of Na2HPO4*2H2O. Competition between coordination and hydrogen bonds Locality: synthetic Note: displacement parameters from ICSD, Biso(H1) invented","Acta Crystallographica, Section B","1977","33","","3449","3452","10.1107/S0567740877011170","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011180","4.4638","","4.4638","","13.745","","90","","90","","120","","237.184","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Al B O3 -","- Al B O3 -","- Al6 B6 O18 -","6","0.166667","","Vegas, A.; Cano, F. H.; Garcia-Blanco S","Refinement of aluminium orthoborate Sample: 0-50 degree reflections Note: calcite structure type","Acta Crystallographica, Section B","1977","33","","3607","3609","10.1107/S0567740877011650","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011181","4.4638","","4.4638","","13.745","","90","","90","","120","","237.184","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Al B O3 -","- Al B O3 -","- Al6 B6 O18 -","6","0.166667","","Vegas, A.; Cano, F. H.; Garcia-Blanco S","Refinement of aluminium orthoborate Sample: 0-50 degree reflections, Al3+, O- Note: calcite structure type","Acta Crystallographica, Section B","1977","33","","3607","3609","10.1107/S0567740877011650","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011182","4.4638","","4.4638","","13.745","","90","","90","","120","","237.184","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Al B O3 -","- Al B O3 -","- Al6 B6 O18 -","6","0.166667","","Vegas, A.; Cano, F. H.; Garcia-Blanco S","Refinement of aluminium orthoborate Sample: 0-30 degree reflections Note: calcite structure type","Acta Crystallographica, Section B","1977","33","","3607","3609","10.1107/S0567740877011650","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011183","4.4638","","4.4638","","13.745","","90","","90","","120","","237.184","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Al B O3 -","- Al B O3 -","- Al6 B6 O18 -","6","0.166667","","Vegas, A.; Cano, F. H.; Garcia-Blanco S","Refinement of aluminium orthoborate Sample: 0-30 degree reflections, Al3+, O- Note: calcite structure type","Acta Crystallographica, Section B","1977","33","","3607","3609","10.1107/S0567740877011650","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011184","4.4638","","4.4638","","13.745","","90","","90","","120","","237.184","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Al B O3 -","- Al B O3 -","- Al6 B6 O18 -","6","0.166667","","Vegas, A.; Cano, F. H.; Garcia-Blanco S","Refinement of aluminium orthoborate Sample: 30-50 degree reflections Note: calcite structure type","Acta Crystallographica, Section B","1977","33","","3607","3609","10.1107/S0567740877011650","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011185","4.4638","","4.4638","","13.745","","90","","90","","120","","237.184","","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Al B O3 -","- Al B O3 -","- Al6 B6 O18 -","6","0.166667","","Vegas, A.; Cano, F. H.; Garcia-Blanco S","Refinement of aluminium orthoborate Sample: 30-50 degree reflections, Al3+, O- Note: calcite structure type","Acta Crystallographica, Section B","1977","33","","3607","3609","10.1107/S0567740877011650","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011186","7.1432","","11.297","","7.2804","","90","","106.35","","90","","563.746","","","","","","","","","","","","Synthetic","3","P 1 21/n 1","-P 2yn","14","","","Lautarite","- Ca I2 O6 -","- Ca I2 O6 -","- Ca4 I8 O24 -","4","1","","Ghose, S.; Wan, C.","The crystal structure of synthetic lautarite, Ca(IO3)2 Note: Biso(O1) corrected","Acta Crystallographica, Section B","1978","34","","84","88","10.1107/S0567740878002344","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011187","12.267","","3.823","","6.483","","90","","107.16","","90","","290.497","","","","","","","","","","","","Synthetic","4","C 1 2/m 1","-C 2y","12","","","Freudenbergite","- Fe Na O8 Ti3 -","- Fe Na O8 Ti3 -","- Fe2 Na2 O16 Ti6 -","2","0.25","","Ishiguro, T.; Tanaka, K.; Marumo, F.; Ismail, M. G. M. U.; Hirano, S.; Somiya, S.","Freudenbergite Note: anisoU's from ICSD","Acta Crystallographica, Section B","1978","34","","255","256","10.1107/S0567740878002708","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011188","8.5","","8.52","","5.99","","90","","90","","90","","433.796","","","","","","","","","","","","Tsumeb, Southwest Africa","5","P n n m","-P 2 2n","58","","","Zincolivenite","- As Cu0.86 H O5 Zn1.14 -","- As Cu0.86 H O5 Zn1.14 -","- As4 Cu3.44 H4 O20 Zn4.56 -","4","0.5","","Toman, K.","Ordering in olivenite-adamite solid solutions","Acta Crystallographica, Section B","1978","34","","715","721","10.1107/S0567740878003933","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011189","6.48","","6.48","","5.107","","90","","90","","90","","214.445","","","","","","","","","","","","Synthetic","4","P 4/n m m :1","P 4ab 2ab -1ab","129","","","Natisite","- Na2 O5 Si Ti -","- Na2 O5 Si Ti -","- Na4 O10 Si2 Ti2 -","2","0.125","","Nyman, H.; O'Keeffe M; Bovin, J. O.","Sodium titanium silicate, Na2TiSiO5 Note: anisoU's from ICSD","Acta Crystallographica, Section B","1978","34","","905","906","10.1107/S0567740878014594","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011190","3.895","","3.895","","4.171","","90","","90","","90","","63.278","","","","90.15","","","","","","","","Synthetic","3","P 4 m m","P 4 -2","99","","","Macedonite","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Glazer, A. M.; Mabud, S. A.","Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample: T = -183 C","Acta Crystallographica, Section B","1978","34","","1065","1070","10.1107/S0567740878004938","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011191","3.899","","3.899","","4.167","","90","","90","","90","","63.348","","","","158.15","","","","","","","","Synthetic","3","P 4 m m","P 4 -2","99","","","Macedonite","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Glazer, A. M.; Mabud, S. A.","Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample; T = -115 C","Acta Crystallographica, Section B","1978","34","","1065","1070","10.1107/S0567740878004938","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011192","3.905","","3.905","","4.156","","90","","90","","90","","63.375","","","","298.15","","","","","","","","Synthetic","3","P 4 m m","P 4 -2","99","","","Macedonite","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Glazer, A. M.; Mabud, S. A.","Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample: T = 25 C","Acta Crystallographica, Section B","1978","34","","1065","1070","10.1107/S0567740878004938","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011193","3.97","","3.97","","3.97","","90","","90","","90","","62.571","","","","823.15","","","","","","","","Synthetic","3","P 4/m m m","-P 4 2","123","","","Macedonite","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0625","","Glazer, A. M.; Mabud, S. A.","Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample: T = 550 C","Acta Crystallographica, Section B","1978","34","","1065","1070","10.1107/S0567740878004938","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011194","5.363","","10.161","","7.862","","90","","90","","90","","428.427","","","","","","","","","","","","Synthetic","3","P b c m","-P 2c 2b","57","","","Schmitterite","- O5 Te U -","- O5 Te U -","- O20 Te4 U4 -","4","0.5","","Loopstra, B. O.; Brandenburg, N. P.","Uranyl selenite and uranyl tellurite","Acta Crystallographica, Section B","1978","34","","1335","1337","10.1107/S056774087800549X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011195","5.408","","9.278","","4.2545","","90","","93.45","","90","","213.084","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- O5 Se U -","- O5 Se U -","- O10 Se2 U2 -","2","0.5","","Loopstra, B. O.; Brandenburg, N. P.","Uranyl selenite and uranyl tellurite","Acta Crystallographica, Section B","1978","34","","1335","1337","10.1107/S056774087800549X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011196","25.37","","5.654","","16.87","","90","","117.58","","90","","2144.89","","","","","","","","","","","","Sarabau mine, Sarawak, Malaysia","4","C 1 2/c 1","-C 2yc","15","","","Sarabauite","- Ca O10 S6 Sb10 -","- Ca O10 S6 Sb10 -","- Ca4 O40 S24 Sb40 -","4","0.5","","Nakai, I.; Nagashima, K.; Koto, K.; Morimoto, N.","Crystal structure of oxide-chalcogenide. I.The crystal stucture of sarabauite CaSb10O10S6 Locality: Sarabau mine, Sarawak, Malaysia","Acta Crystallographica, Section B","1978","34","","3569","3572","10.1107/S0567740878011619","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011197","6.315","","6.315","","6.315","","90","","90","","90","","251.837","","","","","","","","","","","","Synthetic","1","P 41 3 2","P 4bd 2ab 3","213","","","Manganese-beta","- Mn -","- Mn -","- Mn20 -","20","0.833333","","Shoemaker, C. B.; Shoemaker, D. P.; Hopkins, T. E.; Yindepit, S.","Refinement of the structure of beta-manganese and of related phase in the Mn-Ni-Si system","Acta Crystallographica, Section B","1978","34","","3573","3576","10.1107/S0567740878011620","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011198","6.292","","6.292","","6.292","","90","","90","","90","","249.096","","","","","","","","","","","","Synthetic","3","P 21 3","P 2ac 2ab 3","198","","","","- Mn3.28 Ni1.01 Si0.71 -","- Mn3.28 Ni1.01 Si0.71 -","- Mn13.12 Ni4.04 Si2.84 -","4","0.333333","","Shoemaker, C. B.; Shoemaker, D. P.; Hopkins, T. E.; Yindepit, S.","Refinement of the structure of beta-manganese and of related phase in the Mn-Ni-Si system","Acta Crystallographica, Section B","1978","34","","3573","3576","10.1107/S0567740878011620","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011199","6.873","","6.16","","11.087","","90","","90","","90","","469.398","","","","","","","","","","","","Synthetic","5","P m n 21","P 2ac -2","31","","","Struvite-K","- H12 K Mg O10 P -","- H12 K Mg O10 P -","- H24 K2 Mg2 O20 P2 -","2","0.5","","Mathew, M.; Schroeder, L. W.","Crystal structure of a struvite analogue, MgKPO4*6H2O","Acta Crystallographica, Section B","1979","35","","11","13","10.1107/S0567740879002429","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011200","8.183","","12.883","","14.186","","93.38","","115.87","","90.82","","1341.96","","","","","","","","","","quenched from 1723 K","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Bytownite","- Al0.92 Ca0.43 Na0.07 O4 Si1.08 -","- Al0.92 Ca0.43 Na0.07 O4 Si1.08 -","- Al14.72 Ca6.88 Na1.12 O64 Si17.28 -","16","","","Facchinelli, A.; Bruno, E.; Chiari, G.","The structure of bytownite quenched from 1723 K Locality: satellite dyke, Traversella stock, Sesia Lanzo zone, Western Alps, Italy Sample: non-split model Note: T and O anisoB's from ICSD","Acta Crystallographica, Section B","1979","35","1","34","42","10.1107/S0567740879002478","","","","","","","","","","","","","","","","","","","","","has coordinates","293656","2024-08-03","07:57:21",""
"9011201","8.183","","12.883","","14.186","","93.38","","115.87","","90.82","","1341.96","","","","","","","","","","quenched from 1723 K","","","5","P -1","-P 1","2","","","Bytownite","- Al7.76 Ca3.44 Na0.56 O32 Si8.24 -","- Al7.76 Ca3.44 Na0.56 O32 Si8.24 -","- Al15.52 Ca6.88 Na1.12 O64 Si16.48 -","2","1","","Facchinelli, A.; Bruno, E.; Chiari, G.","The structure of bytownite quenched from 1723 K Locality: satellite dyke, Traversella stock, Sesia Lanzo zone, Western Alps, Italy Sample: BytQ, P-1 model","Acta Crystallographica, Section B","1979","35","1","34","42","10.1107/S0567740879002478","","","","","","","","","","","","","","","","","","","","","has coordinates","293656","2024-08-03","07:57:21",""
"9011202","189.8","","4.09","","74.06","","90","","11.93","","90","","11884.4","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","Cannizzarite","- Bi54 Pb46 S127 -","- Bi55 Pb45 S127 -","- Bi110 Pb90 S254 -","2","0.5","","Matzat, E.","Cannizzarite Locality: Vulcano, Italy","Acta Crystallographica, Section B","1979","35","1","133","136","10.1107/S0567740879002715","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011203","4.451","","4.451","","41.888","","90","","90","","120","","718.68","","","","","","","","","","","","Synthetic","2","R -3 m :H","-R 3 2""","166","","","Pilsenite","- Bi4 Te3 -","- Bi4 Te3 -","- Bi12 Te9 -","3","0.0833333","","Yamana, K.; Kihara, K.; Matsumoto, T.","Bismuth tellurides: BiTe and Bi4Te3 Note: anisoB's from ICSD","Acta Crystallographica, Section B","1979","35","","147","149","10.1107/S0567740879002788","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011204","4.423","","4.423","","24.002","","90","","90","","120","","406.642","","","","","","","","","","","","Synthetic","2","P -3 m 1","-P 3 2""","164","","","Tsumoite","- Bi Te -","- Bi Te -","- Bi6 Te6 -","6","0.5","","Yamana, K.; Kihara, K.; Matsumoto, T.","Bismuth tellurides: BiTe and Bi4Te3 Note: anisoB's from ICSD","Acta Crystallographica, Section B","1979","35","","147","149","10.1107/S0567740879002788","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011205","12.646","","4.782","","5.4247","","90","","103.91","","90","","318.429","","","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","","","- O5 Sb2 -","- O5 Sb2 -","- O20 Sb8 -","4","0.5","","Jansen, M.","Die kristallstruktur von antimon(V)-oxid","Acta Crystallographica, Section B","1979","35","","539","542","10.1107/S056774087900409X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011206","7.593","","6.057","","9.416","","90","","90","","90","","433.049","","","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","Descloizite","- H O5 Pb V Zn -","- H O5 Pb V Zn -","- H4 O20 Pb4 V4 Zn4 -","4","0.5","","Hawthorne, F. C.; Faggiani, R.","Refinement of the structure of descloizite Note: anisoB's from ICSD","Acta Crystallographica, Section B","1979","35","","717","720","10.1107/S0567740879004519","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011207","6.194","","12.707","","6.6","","90","","92.99","","90","","518.76","","","","","","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","","Nitromagnesite","- H12 Mg N2 O12 -","- H12 Mg N2 O12 -","- H24 Mg2 N4 O24 -","2","0.5","","Braibanti, A.; Tiripicchio, A.; Lanfredi, A. M. M.; Bigoli, F.","The crystal structures of nitrates of divalent hexaquocations. II. Hexaquomagnesium nitrate Note: z(Wat2) corrected","Acta Crystallographica, Section B","1979","35","2","354","361","10.1107/S0567740869002226","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011208","6.644","","12.39","","9.678","","92.69","","82.29","","96.88","","783.412","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- O21 S6 Sb2 -","- O21 S6 Sb2 -","- O42 S12 Sb4 -","2","1","","Douglade, J.; Mercier, R.","Structure cristalline du disulfate d'antimoine(III) Sb2(S2O7)3","Acta Crystallographica, Section B","1979","35","","1062","1067","10.1107/S0567740879005586","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011209","6.976","","9.716","","12.902","","90","","110.9","","90","","816.945","","","","","","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","","Minasragrite","- H10 O10 S V -","- H10 O10 S V -","- H40 O40 S4 V4 -","4","1","","Tachez, M.; Theobald, F. R.; Watson, K. J.; Mercier, R.","Redetermination de la structure du sulfate de vanadyle pentahydrate VOSO4*5H2O Locality: synthetic Note: anisoB's from ICSD","Acta Crystallographica, Section B","1979","35","","1545","1550","10.1107/S0567740879007093","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011210","13.836","","20.918","","9.428","","90","","112.44","","90","","2522.05","","","","","","","","","","","","Kobokobo, Kivu, Zaire","4","P 1 21/a 1","-P 2yab","14","","","Phuralumite","- Al2 O30 P2 U3 -","- Al2 O30 P2 U3 -","- Al8 O120 P8 U12 -","4","1","","Piret, P.; Piret-Meunier J; Declercq, J. P.","Structure of phuralumite","Acta Crystallographica, Section B","1979","35","","1880","1882","10.1107/S0567740879007950","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011211","7.305","","7.305","","10.33","","90","","90","","90","","551.24","","","","","","","","","","","","Synthetic","4","I 41/a :1","I 4bw -1bw","88","","","Rhodostannite","- Cu Fe0.5 S4 Sn1.5 -","- Cu Fe0.5 S4 Sn1.5 -","- Cu4 Fe2 S16 Sn6 -","4","0.25","","Jumas, J. C.; Philippot, E.; Maurin, M.","Structure du rhodostannite synthetique","Acta Crystallographica, Section B","1979","35","","2195","2197","10.1107/S0567740879008761","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011213","14.17","","4.06","","13.99","","90","","118.27","","90","","708.85","","","","","","","","","","","","Synthetic","3","C 1 2/m 1","-C 2y","12","","","Grumiplucite","- Bi2 Hg S4 -","- Bi2 Hg S4 -","- Bi8 Hg4 S16 -","4","0.5","","Mumme, W. G.; Watts, J. A.","HgBi2S4: Crystal structure and relationship with the pavonite homologous series Locality: synthetic","Acta Crystallographica, Section B","1980","36","","1300","1304","10.1107/S0567740880005973","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011214","4.794","","6.925","","5.307","","90","","93.55","","90","","175.846","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- As O4 Sb -","- As O4 Sb -","- As2 O8 Sb2 -","2","0.5","","Jones, P. G.; Sheldrick, G. M.; Schwarzmann, E.","Antimony(III) arsenic(V) oxide","Acta Crystallographica, Section B","1980","36","","1923","1925","10.1107/S0567740880007492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011215","3.583","","9.649","","7.549","","109.07","","76.38","","103.32","","236.358","","","","","","","","","","","","Synthetic","5","P -1","-P 1","2","","","Wheatleyite","- C4 H4 Cu Na2 O10 -","- C4 H4 Cu Na2 O10 -","- C4 H4 Cu Na2 O10 -","1","0.5","","Chananont, P.; Nixon, P. E.; Waters, J. M.; Water, T. N.","The structure of disodium catena-bis(mu-oxalato)-cuprate(II) dihydrate","Acta Crystallographica, Section B","1980","36","","2145","2147","10.1107/S0567740880008163","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011216","4.9578","","4.9578","","3.3878","","90","","90","","90","","83.271","","","","","","","","","","","","Synthetic","2","P 42/m n m","-P 4n 2n","136","","","Plattnerite","- O2 Pb -","- O2 Pb -","- O4 Pb2 -","2","0.125","","D'Antonio P; Santoro, A.","Powder neutron diffraction study of chemically prepared B-lead dioxide","Acta Crystallographica, Section B","1980","36","","2394","2397","10.1107/S0567740880008813","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011217","3.8029","","3.8029","","4.8382","","90","","90","","90","","69.97","","","","","","","","","","","","","2","P 4/n m m :1","P 4ab 2ab -1ab","129","","","Romarchite","- O Sn -","- O Sn -","- O2 Sn2 -","2","0.125","","Pannetier, J.; Denes, G.","Tin(II) oxide: structure refinement and thermal expansion","Acta Crystallographica, Section B","1980","36","","2763","2765","10.1107/S0567740880009934","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011218","6.164","","6.164","","6.164","","90","","90","","90","","234.201","","","","299","","","","4900000","","","","Synthetic","1","P m -3 n","-P 4n 2 3","223","","","Nitrogen","- N2 -","- N2 -","- N16 -","8","0.166667","","Cromer, D. T.; Mills, R. L.; Schiferl, D.; Schwalbe, L. A.","The structure of N2 at 49 kbar and 299 K Sample: at T = 299 K and P = 4.9 GPa Note: model #4","Acta Crystallographica, Section B","1981","37","","8","11","10.1107/S0567740881002070","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011219","9.761","","9.761","","6.739","","90","","90","","120","","556.051","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Br1.012 Ca4.922 O11.965 P2.896 -","- Br1.0122 Ca4.9224 O11.9646 P2.8962 -","- Br2.0244 Ca9.8448 O23.9292 P5.7924 -","2","0.166667","","Elliott, J. C.; Dykes, E.; Mackie, P. E.","Structure of bromapatite and the radius of the bromide ion","Acta Crystallographica, Section B","1981","37","","435","438","10.1107/S0567740881003208","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011220","10.461","","10.461","","8.813","","90","","90","","90","","964.429","","","","","","","","","","","","Ettringer Feld lava flow, Bellerberg volcano, Mayen, Eifel, Germany","4","I -4 m 2","I -4 -2","119","","","Jasmundite","- Ca11 O18 S Si4 -","- Ca11 O18 S Si4 -","- Ca22 O36 S2 Si8 -","2","0.125","","Dent Glasser, L. S.; Lee, C. K.","The structure of jasmundite, Ca22(SiO4)8O4S2 Locality: Ettringer Feld lava flow, Bellerberg volcano, Mayen, Eifel, Germany","Acta Crystallographica, Section B","1981","37","","803","806","10.1107/S0567740881004366","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011221","3.449","","5.243","","10.375","","90","","92.66","","90","","187.41","","","","140","","","","","","","","Synthetic","3","P 1 21/c 1","-P 2ybc","14","","","Natroxalate","- C2 Na2 O4 -","- C2 Na2 O4 -","- C4 Na4 O8 -","2","0.5","","Reed, D. A.; Olmstead, M. M.","Sodium oxalate structure refinement Sample: T = 140 K","Acta Crystallographica, Section B","1981","37","","938","939","10.1107/S0567740881004676","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011222","6.853","","11.895","","19.674","","90.12","","90.55","","90","","1603.68","","","","","","","","","","","","","3","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","Pseudowollastonite-4A","- Ca O3 Si -","- Ca O3 Si -","- Ca24 O72 Si24 -","24","","","Yamanaka, T.; Mori, H.","The structure and polytypes of alpha-W CaSiO3 (pseudowollastonite)","Acta Crystallographica, Section B","1981","37","","1010","1017","10.1107/S0567740881004962","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011223","11.415","","11.259","","8.661","","90","","107.74","","90","","1060.19","","","","","","","","","","","","Ojuela, Mapimi, Durango, Mexico","5","C 1 m 1","C -2y","8","","","Mapimite","- As3 Fe3 H24 O26 Zn2 -","- As3 Fe3 H24 O26 Zn2 -","- As6 Fe6 H48 O52 Zn4 -","2","0.5","","Ginderow, D.; Cesbron, F.","Structure de la mapimite, Zn2Fe3(AsO4)3(OH)4*10H2O Note: anisoB's from ICSD","Acta Crystallographica, Section B","1981","37","","1040","1043","10.1107/S0567740881005025","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011224","16.408","","5.54","","15.15","","90","","95.48","","90","","1370.85","","","","","","","","","","","","Franklin, New Jersey","6","A 1 2/a 1","-A 2ya","15","","","Loseyite","- C2 H10 Mg0.773 Mn3.684 O16 Zn2.543 -","- C2 H10 Mg0.773 Mn3.684 O16 Zn2.543 -","- C8 H40 Mg3.092 Mn14.736 O64 Zn10.172 -","4","0.5","","Hill, R. J.","The structure of loseyite Note: AnisoU's from ICSD","Acta Crystallographica, Section B","1981","37","","1323","1328","10.1107/S0567740881005840","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011225","15.25","","19.6","","4.72","","90","","91.8","","90","","1410.11","","","","","","","","","","","","Synthetic","4","P 1 21/n 1","-P 2yn","14","","","Kaatialaite","- As3 Fe H10 O17 -","- As3 Fe H10 O17 -","- As12 Fe4 H40 O68 -","4","1","","Boudjada, A.; Guitel, J. C.","Structure cristalline d'un orthoarseniate acide de fer(III) pentahydrate: Fe(H2AsO4)3*5H2O Locality: synthetic Note: anisoB's from ICSD","Acta Crystallographica, Section B","1981","37","7","1402","1405","10.1107/S0567740881006043","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011226","6.712","","28.948","","7.578","","90","","95.4","","90","","1465.86","","","","","","","","","","","","Molinello, Chavari, Liguria, Italy","8","P 1 21/n 1","-P 2yn","14","","","Medaite","- As0.185 Ca0.192 Fe0.348 H Mn5.772 O19 Si5 V0.815 -","- As0.185 Ca0.192 Fe0.348 H Mn5.772 O19 Si5 V0.815 -","- As0.74 Ca0.768 Fe1.392 H4 Mn23.088 O76 Si20 V3.26 -","4","1","","Gramaccioli, C. M.; Liborio, G.; Pilati, T.","Structure of medaite, Mn6[VSi5O18(OH)]: The presence of a new kind of heteropolysilicate anion Note: anisoB's from ICSD","Acta Crystallographica, Section B","1981","37","","1972","1978","10.1107/S0567740881007796","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011227","7.26","","7.26","","4.847","","90","","90","","90","","255.474","","","","","","","","","","","","Synthetic","5","P 4/n m m :2","-P 4a 2a","129","","","Teepleite","- B Cl H4 Na2 O4 -","- B Cl H4 Na2 O4 -","- B2 Cl2 H8 Na4 O8 -","2","0.125","","Effenberger, H.","Verfeinerung der kristallstruktur von synthetischem teepleit","Acta Crystallographica, Section B","1982","38","","82","85","10.1107/S0567740882002106","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011228","13.8654","","13.8654","","13.8654","","90","","90","","90","","2665.61","","","","","","","","","","","","Quartzsite, Arizona, USA","6","F -4 3 m","F -4 2 3","216","","","Zunyite","- Al13 Cl F4 H14 O34 Si5 -","- Al13 Cl F3.99996 H13.9999 O34 Si5 -","- Al52 Cl4 F15.9998 H55.9997 O136 Si20 -","4","0.0416667","","Baur, W. H.; Ohta, T.","The Si5O16 pentamer in zunyite refined and empirical relations for individual silicon-oxygen bonds Locality: Quartzsite, Arizona, USA","Acta Crystallographica, Section B","1982","38","","390","401","10.1107/S0567740882003057","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011229","13.8796","","13.8796","","13.8796","","90","","90","","90","","2673.81","","","","","","","","","","","","Zuni Mine, Colorado, USA","6","F -4 3 m","F -4 2 3","216","","","Zunyite","- Al13.25 Cl F4 H14 O34 Si4.75 -","- Al13.25 Cl F3.99996 H13.9999 O34 Si4.75 -","- Al53 Cl4 F15.9998 H55.9997 O136 Si19 -","4","0.0416667","","Baur, W. H.; Ohta, T.","The Si5O16 pentamer in zunyite refined and empirical relations for individual silicon-oxygen bonds Locality: Zuni Mine, Colorado, USA Sample: M9003","Acta Crystallographica, Section B","1982","38","","390","401","10.1107/S0567740882003057","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011230","9.389","","5.255","","19.355","","90","","91.88","","90","","954.446","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- As2 O12 S3 -","- As2 O12 S3 -","- As8 O48 S12 -","4","1","","Douglade, J.; Mercier, R.","Structure cristalline et covalence des liaisons dans le sulfate d'arsenic(III), As2(SO4)3 Note: anisoB's from ICSD","Acta Crystallographica, Section B","1982","38","","720","723","10.1107/S056774088200394X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011231","4.628","","11.497","","4.776","","90","","90","","90","","254.122","","","","","","","","","","","","","3","P 21 21 2","P 2 2ab","18","","","","- As2 O6 S -","- As2 O6 S -","- As4 O12 S2 -","2","0.5","","Mercier, R.; Douglade, J.","Affinement de la structure avec tunnels de paires E dans un oxysulfate d'arsenic: (As2O2)(SO4)","Acta Crystallographica, Section B","1982","38","","896","898","10.1107/S0567740882004324","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011232","18.941","","19.209","","5.46","","90","","91.64","","90","","1985.74","","","","","","","","","","","","Synthetic","7","P 1 21/n 1","-P 2yn","14","","","Julienite","- C4 H16 Co N4 Na2 O8 S4 -","- C4 H16 Co N4 Na2 O8 S4 -","- C16 H64 Co4 N16 Na8 O32 S16 -","4","1","","Mereiter, K.; Preisinger, A.","The structure of sodium tetraisothiocyanatocobaltate(II) octahydrate Na2[Co(NCS)4]*8H2O Locality: synthetic","Acta Crystallographica, Section B","1982","38","","1084","1088","10.1107/S0567740882005020","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011233","5.196","","5.355","","6.505","","69.22","","88.69","","68.08","","155.733","","","","","","","","","","","","Synthetic","3","P -1","-P 1","2","","","Mcbirneyite","- Cu3 O8 V2 -","- Cu3 O8 V2 -","- Cu3 O8 V2 -","1","0.5","","Coing-Boyat J","Structure de la variete ordinaire, triclinique, de l'orthovanadate de cuivre(II), Cu3(VO4)2","Acta Crystallographica, Section B","1982","38","","1546","1548","10.1107/S0567740882006323","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011234","6.879","","7.159","","6.732","","90","","104.84","","90","","320.471","","","","","","","","","","","","Synthetic","3","P 1 21/n 1","-P 2yn","14","","","Rooseveltite","- As Bi O4 -","- As Bi O4 -","- As4 Bi4 O16 -","4","1","","Bedlivy, D.; Mereiter, K.","Structure of alpha-BiAsO4 (rooseveltite) Note: AnisoU's from ICSD","Acta Crystallographica, Section B","1982","38","","1559","1561","10.1107/S0567740882006372","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011235","6.65","","6.671","","16.612","","90","","94.34","","90","","734.831","","","","","","","","","","","","","3","P 1 c 1","P -2yc","7","","","","- As2 O9 S2 -","- As2 O9 S2 -","- As8 O36 S8 -","4","2","","Mercier, R.; Douglade, J.","Structure cristalline d'un oxysulfate d'arsenic(III) As2O(SO4)2 (ou As2O3*(SO3)2) Note: AnisoB's from ICSD","Acta Crystallographica, Section B","1982","38","","1731","1735","10.1107/S0567740882007055","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011236","8.878","","3.751","","14.02","","90","","90","","90","","466.885","","","","","","","","","","","","Synthetic","2","P n m a","-P 2ac 2n","62","","","Ottemannite","- S3 Sn2 -","- S3 Sn2 -","- S12 Sn8 -","4","0.5","","Kniep, R.; Mootz, D.; Severin, U.; Wunderlich, H.","Structure of tin(II) tin(IV) trisulphide, a redetermination","Acta Crystallographica, Section B","1982","38","","2022","2023","10.1107/S0567740882007808","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011237","6.021","","13.363","","6.495","","90","","112.94","","90","","481.25","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","Riomarinaite","- Bi H3 O6 S -","- Bi O6 S -","- Bi4 O24 S4 -","4","1","","Graunar, M.; Lazarini, F.","Di-mu-hydroxo-bis[aquasulfatobismuth(III)] Locality: synthetic","Acta Crystallographica, Section B","1982","38","","2879","2881","10.1107/S0567740882010188","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:28",""
"9011238","7.692","","13.87","","5.688","","90","","109.01","","90","","573.745","","","","","","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","","Cannonite","- Bi2 H2 O7 S -","- Bi2 H2 O7 S -","- Bi8 H8 O28 S4 -","4","1","","Golic, L.; Graunar, M.; Lazarini, F.","catena-Di-mu-hydroxo-mu3-oxo-dibismuth(III) sulfate","Acta Crystallographica, Section B","1982","38","","2881","2883","10.1107/S056774088201019X","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011239","12.563","","12.181","","6.205","","88.94","","91.67","","113.44","","870.796","","","","","","","","","","","","Sainte Marie-aux-Mines, Alsace, France","4","P -1","-P 1","2","","","Phaunouxite","- As2 Ca3 H22 O19 -","- As2 Ca3 H22 O19 -","- As4 Ca6 H44 O38 -","2","1","","Catti, M.; Ivaldi, G.","On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals","Acta Crystallographica, Section B","1983","39","1","4","10","10.1107/S0108768183001949","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011240","12.564","","12.169","","6.195","","89.09","","79.69","","118.58","","812.654","","","","","","","","","","","","Sainte Marie-aux-Mines, Alsace, France","4","P -1","-P 1","2","","","Rauenthalite","- As2 Ca3 H20 O18 -","- As2 Ca3 H20 O18 -","- As4 Ca6 H40 O36 -","2","1","","Catti, M.; Ivaldi, G.","On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals","Acta Crystallographica, Section B","1983","39","1","4","10","10.1107/S0108768183001949","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011241","14.147","","3.6496","","5.364","","90","","90","","90","","276.948","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","Metamunirite","- Na O3 V -","- Na O3 V -","- Na4 O12 V4 -","4","0.5","","Kato, K.; Takayama, E.","Das entwaesserungsverhalten des natriummetavanadatdihydrats und die kristallstruktur des beta-natriummetavanadats Note: anisoB's corrected from ICSD","Acta Crystallographica, Section B","1984","40","2","102","105","10.1107/S0108768184001828","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011242","6.17","","8.171","","5.648","","90","","116.24","","90","","255.401","","","","","","","","","","","","Synthetic","4","P 1 21/a 1","-P 2yab","14","","","Juangodoyite","- C2 Cu Na2 O6 -","- C2 Cu Na2 O6 -","- C4 Cu2 Na4 O12 -","2","0.5","","Maslen, E. N.; Spadaccini, N.; Watson, K. J.","Electron density in non-ideal metal complexes. II. Sodium bis(carbonato)cuprate(II)","Acta Crystallographica, Section B","1986","42","5","430","436","10.1107/S0108768186097926","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011243","6.783","","6.783","","18.288","","90","","90","","90","","841.414","","","","","","","","","","","","Synthetic","4","P 41 21 2","P 4abw 2nw","92","","","Retgersite","- H12 Ni O10 S -","- H12 Ni O10 S -","- H48 Ni4 O40 S4 -","4","0.5","","Stadnicka, K.; Glazer, A. M.; Koralewski, M.","Structure, absolute configuration and optical activity of alpha-nickel sulfate hexahydrate Locality: synthetic Note: y(O3) corrected to match reported bond lengths","Acta Crystallographica, Section B","1987","43","4","319","325","10.1107/S0108768187097787","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011244","18.421","","22.791","","10.912","","90","","90","","90","","4581.22","","","","","","","","","","","","Chia-Yi, Taiwan","3","F d d 2","F 2 -2d","43","","","Flagstaffite","- C10 H22 O3 -","- C10 H22 O3 -","- C160 H352 O48 -","16","1","","Marsh, E. R.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011245","13.635","","26.353","","6.089","","89.87","","90","","90","","2187.91","","","","153","","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C3 H3.5 N -","- C3 H3.5 N -","- C96 H112 N32 -","32","2","","Marsh, R. E.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","296821","2024-12-10","16:17:26",""
"9011246","11.419","","41.077","","6.626","","90","","90","","90","","3107.98","","","","","","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C7 H10 S2 -","- C7 H10 S2 -","- C112 H160 S32 -","16","1","","Marsh, R. E.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011247","16.05","","13.14","","16.631","","90","","108.1","","90","","3333.86","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H8 Ce N18 O19 -","- C11 H8 Ce N18 O19 -","- C44 H32 Ce4 N72 O76 -","4","0.5","","Marsh, R. E.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011248","31.276","","3.7818","","21.663","","90","","124.22","","90","","2118.72","","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C19 H9 -","- C19 H9 -","- C152 H72 -","8","2","","Marsh, R. E.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011249","6.65","","6.671","","16.612","","90","","94.34","","90","","734.831","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- As2 O9 S2 -","- As2 O9 S2 -","- As8 O36 S8 -","4","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011250","14.287","","8.004","","11.95","","90","","125.33","","90","","1114.85","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- F7 Ho2 K -","- F7 Ho2 K -","- F56 Ho16 K8 -","8","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011251","24.28","","8.76","","14.03","","90","","108","","90","","2838.03","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H25 N O -","- C16 H25 N O -","- C128 H200 N8 O8 -","8","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","296821","2024-12-10","16:17:31",""
"9011252","8.436","","9.594","","7.952","","90","","100.65","","90","","632.509","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- As3 Cd2 I -","- As3 Cd2 I -","- As12 Cd8 I4 -","4","0.5","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011253","10.31","","8.56","","15.55","","90","","90","","90","","1372.34","","","","","","","","","","","","","4","C m c m","-C 2c 2","63","","","","- C2 Br2 O Tl -","- C2 H4 Br2 O Tl -","- C16 H32 Br16 O8 Tl8 -","8","0.5","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011254","10.71","","9.047","","8.785","","111.25","","100.44","","86.6","","780.18","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C12 Cl3 Cr2 F2 N8 O14 -","- C12 Cl3 Cr2 F2 N8 O14 -","- C12 Cl3 Cr2 F2 N8 O14 -","1","0.5","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011255","18.038","","6.611","","7.42","","90","","90","","90","","884.829","","","","","","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- C6 H13 I S -","- C6 H13 I S -","- C24 H52 I4 S4 -","4","0.5","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","296821","2024-12-10","16:17:37",""
"9011256","18.943","","11.318","","24.376","","90","","94.5","","90","","5210.03","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H2 N2 O5 -","- C24 H2 N2 O5 -","- C192 H16 N16 O40 -","8","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""
"9011257","11.82","","13.333","","7.816","","90","","90","","90","","1231.77","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","","","- Er2 F7 K -","- Er2 F7 K -","- Er16 F56 K8 -","8","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011258","7.1947","","4.4146","","5.0703","","90","","90.038","","90","","161.041","","","","298","","","","","","","","Cripple Creek, Colorado","3","C 1 2/m 1","-C 2y","12","","","Calaverite","- Ag0.1 Au0.9 Te2 -","- Ag0.1 Au0.9 Te2 -","- Ag0.2 Au1.8 Te4 -","2","0.25","","Schutte, W. J.; de Boer, J. L.","Valence fluctuations in the incommensurately modulated structure of calaverite AuTe2 Locality: Cripple Creek, Colorado Sample: T = 298 K","Acta Crystallographica, Section B","1988","44","5","486","494","10.1107/S0108768188007001","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011259","7.182","","4.402","","5.056","","90","","89.99","","90","","159.846","","","","100","","","","","","","","Cripple Creek, Colorado","3","C 1 2/m 1","-C 2y","12","","","Calaverite","- Ag0.1 Au0.9 Te2 -","- Ag0.1 Au0.9 Te2 -","- Ag0.2 Au1.8 Te4 -","2","0.25","","Schutte, W. J.; de Boer, J. L.","Valence fluctuations in the incommensurately modulated structure of calaverite AuTe2 Locality: Cripple Creek, Colorado Sample: T = 100 K","Acta Crystallographica, Section B","1988","44","5","486","494","10.1107/S0108768188007001","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011260","5.9748","","5.9748","","8.414","","90","","90","","90","","300.365","","","","773","","","","","","","","Synthetic","3","P 41 2 2","P 4w 2c","91","","","Qandilite","- Mg2 O4 Ti -","- Mg2 O4 Ti -","- Mg8 O16 Ti4 -","4","0.5","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 773 K","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011261","5.05478","","5.05478","","13.8992","","90","","90","","120","","307.557","","","","","","","","","","","","Synthetic","3","R -3 :H","-R 3","148","","","Geikielite","- Mg O3 Ti -","- Mg O3 Ti -","- Mg6 O18 Ti6 -","6","0.333333","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011262","9.7289","","10.0057","","3.7416","","90","","90","","90","","364.224","","","","973","","","","","","","","Synthetic","3","B b m m","-B 2 2b","63","","","Armalcolite","- Mg0.999 O5 Ti2.001 -","- Mg0.999 O5 Ti2.001 -","- Mg3.996 O20 Ti8.004 -","4","0.25","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 973 K","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011263","9.7492","","9.9896","","3.746","","90","","90","","90","","364.825","","","","","","","","","","","","Synthetic","3","B b m m","-B 2 2b","63","","","Armalcolite","- Mg O5 Ti2 -","- Mg O5 Ti2 -","- Mg4 O20 Ti8 -","4","0.25","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 1773","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011264","6.7803","","6.7803","","18.288","","90","","90","","90","","840.744","","","","","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","Retgersite (deuterated)","- D12 Ni O10 S -","- D12 Ni O10 S -","- D48 Ni4 O40 S4 -","4","0.5","","McIntyre, G. J.; Ptasiewicz-Bak H; Olovsson, I.","Bonding deformation and superposition effects in the electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O Sample: neutron refinement Note: anisoU's from ICSD","Acta Crystallographica, Section B","1990","46","1","27","39","10.1107/S0108768189010840","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011265","6.7803","","6.7803","","18.288","","90","","90","","90","","840.744","","","","","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","Retgersite","- H12 Ni O10 S -","- Ni O10 S -","- Ni4 O40 S4 -","4","0.5","","McIntyre, G. J.; Ptasiewicz-Bak H; Olovsson, I.","Bonding deformation and superposition effects in the electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O Sample: X-ray refinement","Acta Crystallographica, Section B","1990","46","1","27","39","10.1107/S0108768189010840","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011266","20.078","","19.894","","13.372","","90","","90","","90","","5341.2","","","","","","","","","","","","Synthetic","5","P n m a","-P 2ac 2n","62","","","Mutinaite","- Ca4 H120 Na3 O252 Si85 -","- O192 Si96 -","- O192 Si96 -","1","0.125","","van Koningsveld, H.","High-temperature (350 K) orthorhombic framework structure of zeolite H-ZSM-5 Note: anisotropic thermal parameters obtained from ICSD","Acta Crystallographica, Section B","1990","46","6","731","735","10.1107/S0108768190007522","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011267","8.441","","6.14","","9.438","","90","","97.96","","90","","484.437","","","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","Ravatite","- C14 H10 -","- C14 H10 -","- C28 H20 -","2","1","","Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B.","Oriental disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K Locality: synthetic","Acta Crystallographica, Section B","1990","46","6","830","832","10.1107/S0108768190007510","","","","","","","","","","","","","","","","","","","","","has coordinates","296819","2024-12-10","16:00:07",""
"9011268","10.184","","10.184","","10.184","","90","","90","","90","","1056.22","","","","","","","","","","","","Synthetic","3","I 2 3","I 2 2 3","197","","","Sillenite","- Bi12.5 Fe0.5 O19.48 -","- Bi12.5 Fe0.5 O19.48 -","- Bi25 Fe O38.96 -","2","0.0833333","","Radaev, S. F.; Muradyan, L. A.; Simonov, V. I.","Atomic structure and crystal chemistry of sillenites: Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33 Note: anisoB's from ICSD","Acta Crystallographica, Section B","1991","47","1","1","6","10.1107/S0108768190007492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011269","10.207","","10.207","","10.207","","90","","90","","90","","1063.39","","","","","","","","","","","","Synthetic","3","I 2 3","I 2 2 3","197","","","Sillenite","- Bi12.672 O19.32 Zn0.33 -","- Bi12.672 O19.32 Zn0.33 -","- Bi25.344 O38.64 Zn0.66 -","2","0.0833333","","Radaev, S. F.; Muradyan, L. A.; Simonov, V. I.","Atomic structure and crystal chemistry of sillenites: Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33 Note: anisoB's from ICSD Note: z(Bi) corrected","Acta Crystallographica, Section B","1991","47","1","1","6","10.1107/S0108768190007492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011270","5.5929","","5.5929","","22.526","","90","","90","","120","","610.223","","","","","","","","","","","","Synthetic","3","P 63/m m c","-P 6c 2c","194","","","Diaoyudaoite","- Al11 Na1.221 O17.111 -","- Al11 Na1.221 O17.111 -","- Al22 Na2.442 O34.222 -","2","0.0833333","","Edstrom, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Locality: synthetic Sample: y = 0 Note: anisoB's from ICSD","Acta Crystallographica, Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011271","5.5921","","5.5921","","22.526","","90","","90","","120","","610.049","","","","","","","","","","","","Synthetic","4","P 63/m m c","-P 6c 2c","194","","","Diaoyudaoite","- Al11 Cd0.105 Na1.008 O17.111 -","- Al11 Cd0.105 Na1.008 O17.111 -","- Al22 Cd0.21 Na2.016 O34.222 -","2","0.0833333","","Edstrom, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Locality: synthetic Sample: y = .21 Note: anisoB's from ICSD","Acta Crystallographica, Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011272","5.5906","","5.5906","","22.519","","90","","90","","120","","609.532","","","","","","","","","","","","Synthetic","4","P 63/m m c","-P 6c 2c","194","","","Diaoyudaoite","- Al11 Cd0.222 Na0.774 O17.111 -","- Al11 Cd0.222 Na0.774 O17.111 -","- Al22 Cd0.444 Na1.548 O34.222 -","2","0.0833333","","Edstrom, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Locality: synthetic Note: anisoB's from ICSD Sample: y = .45","Acta Crystallographica, Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011273","5.5869","","5.5869","","22.37","","90","","90","","120","","604.698","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Al11 Cd0.615 O17.111 -","- Al11 Cd0.615 O17.111 -","- Al22 Cd1.23 O34.222 -","2","0.0833333","","Edstrom, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Note: anisoB's from ICSD Sample: y = 1.22","Acta Crystallographica, Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011274","12.8209","","6.4052","","10.5932","","90","","90","","90","","869.918","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- K O5 P Ti -","- K O5 P Ti -","- K8 O40 P8 Ti8 -","8","2","","Hansen, N. K.; Protas, J.; Marnier, G.","The electron-density distribution in KTiOPO4","Acta Crystallographica, Section B","1991","47","5","660","672","10.1107/S0108768191004135","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011275","4.059","","6.617","","7.967","","90","","90","","90","","213.981","","","","298","","","","","","","","Gowganda, Ontario, Canada","3","C m c 21","C 2c -2","36","","","Stromeyerite","- Ag Cu S -","- Ag Cu S -","- Ag4 Cu4 S4 -","4","0.5","","Baker, C. L.; Lincoln, F. J.; Johnson, A. W. S.","A low-temperature structural phase transformation in CuAgS Sample: T = 298 K","Acta Crystallographica, Section B","1991","47","6","891","899","10.1107/S0108768191008340","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011276","4.047","","6.592","","7.93","","90","","90","","90","","211.555","","","","120","","","","","","","","Gowganda, Ontario, Canada","3","P m c 21","P 2c -2","26","","","Stromeyerite","- Ag Cu S -","- Ag Cu S -","- Ag4 Cu4 S4 -","4","1","","Baker, C. L.; Lincoln, F. J.; Johnson, A. W. S.","A low-temperature structural phase transformation in CuAgS Sample: T = 120 K Note: dimorphic with stromeyerite","Acta Crystallographica, Section B","1991","47","6","891","899","10.1107/S0108768191008340","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011277","4.0431","","6.591","","7.9149","","90","","90","","90","","210.917","","","","13","","","","","","","","Gowganda, Ontario, Canada","3","P m c 21","P 2c -2","26","","","Stromeyerite","- Ag Cu S -","- Ag Cu S -","- Ag4 Cu4 S4 -","4","1","","Baker, C. L.; Lincoln, F. J.; Johnson, A. W. S.","A low-temperature structural phase transformation in CuAgS Sample: T = 13 K Note: dimorphic with stromeyerite","Acta Crystallographica, Section B","1991","47","6","891","899","10.1107/S0108768191008340","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011278","7.189","","4.407","","5.069","","90","","89.96","","90","","160.596","","","","","","","","100","","","","Synthetic","2","C 1 2/m 1","-C 2y","12","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 0.0001 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011279","7.189","","4.407","","5.069","","90","","89.96","","90","","160.596","","","","","","","","","","","","Synthetic","2","C 1 2/m 1","-C 2y","12","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = <0.5 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011280","7.171","","4.385","","5.064","","90","","90.04","","90","","159.237","","","","","","","","410000","","","","Synthetic","2","C 1 2/m 1","-C 2y","12","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 0.41 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011281","7.164","","4.371","","5.064","","90","","90","","90","","158.573","","","","","","","","630000","","","","Synthetic","2","C 1 2/m 1","-C 2y","12","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 0.63 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011282","7.129","","4.314","","5.036","","90","","90.15","","90","","154.879","","","","","","","","1630000","","","","Synthetic","2","C 1 2/m 1","-C 2y","12","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 1.63 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011283","7.11","","4.29","","5.05","","90","","90.3","","90","","154.032","","","","","","","","1780000","","","","Synthetic","2","C 1 2/m 1","-C 2y","12","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 1.78 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011284","7.1","","4.286","","5.029","","90","","90.3","","90","","153.033","","","","","","","","1890000","","","","Synthetic","2","C 1 2/m 1","-C 2y","12","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 1.89 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011285","7.1","","4.221","","5.029","","90","","90.4","","90","","150.711","","","","","","","","2400000","","","","Synthetic","2","C 1 2/m 1","-C 2y","12","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 2.40 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011286","4.1","","4.1","","5.021","","90","","90","","120","","73.095","","","","","","","","3720000","","","","Synthetic","2","P -3 m 1","-P 3 2""","164","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au Te2 -","1","0.0833333","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 3.72 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011287","4.078","","4.078","","5","","90","","90","","120","","72.01","","","","","","","","5130000","","","","Synthetic","2","P -3 m 1","-P 3 2""","164","","","Calaverite","- Au Te2 -","- Au Te2 -","- Au Te2 -","1","0.0833333","","Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.","High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 5.13 GPa","Acta Crystallographica, Section B","1993","49","1","6","11","10.1107/S0108768192007286","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011288","6.7778","","6.7778","","18.176","","90","","90","","90","","834.979","","","","25","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","Retgersite","- H12 Ni O10 S -","- H12 Ni O10 S -","- H48 Ni4 O40 S4 -","4","0.5","","Ptasiewicz-Bak H; Olovsson, I.; McIntyre, G. J.","Bonding deformation and superposition in the electron density of tetragonal NiSO4*6H2O at 25K Sample: T = 25 K, neutron refinement Note: anisoU's from ICSD","Acta Crystallographica, Section B","1993","49","2","192","201","10.1107/S0108768192009583","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011289","6.7778","","6.7778","","18.176","","90","","90","","90","","834.979","","","","25","","","","","","","","","3","P 43 21 2","P 4nw 2abw","96","","","Retgersite","- Ni O10 S -","- Ni O10 S -","- Ni4 O40 S4 -","4","0.5","","Ptasiewicz-Bak H; Olovsson, I.; McIntyre, G. J.","Bonding deformation and superposition in the electron density of tetragonal NiSO4*6H2O at 25K Sample: T = 25 K, X-ray refinement","Acta Crystallographica, Section B","1993","49","2","192","201","10.1107/S0108768192009583","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011290","8.1419","","8.1419","","8.1419","","90","","90","","90","","539.731","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Hieratite","- F6 K2 Si -","- F6 K2 Si -","- F24 K8 Si4 -","4","0.0208333","","Hester, J. R.; Maslen, E. N.; Spadaccini, N.; Ishizawa, N.; Satow, Y.","Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 Sample: .9 angstroms","Acta Crystallographica, Section B","1993","49","6","967","973","10.1107/S0108768193005725","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011291","8.1419","","8.1419","","8.1419","","90","","90","","90","","539.731","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Hieratite","- F6 K2 Si -","- F6 K2 Si -","- F24 K8 Si4 -","4","0.0208333","","Hester, J. R.; Maslen, E. N.; Spadaccini, N.; Ishizawa, N.; Satow, Y.","Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 Sample: .7 angstroms","Acta Crystallographica, Section B","1993","49","6","967","973","10.1107/S0108768193005725","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011292","8.1419","","8.1419","","8.1419","","90","","90","","90","","539.731","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Hieratite","- F6 K2 Si -","- F6 K2 Si -","- F24 K8 Si4 -","4","0.0208333","","Hester, J. R.; Maslen, E. N.; Spadaccini, N.; Ishizawa, N.; Satow, Y.","Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 Sample: Mo K-alpha","Acta Crystallographica, Section B","1993","49","6","967","973","10.1107/S0108768193005725","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011293","8.1419","","8.1419","","8.1419","","90","","90","","90","","539.731","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Cl6 K2 Pd -","- Cl6 K2 Pd -","- Cl24 K8 Pd4 -","4","0.0208333","","Hester, J. R.; Maslen, E. N.; Spadaccini, N.; Ishizawa, N.; Satow, Y.","Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6","Acta Crystallographica, Section B","1993","49","6","967","973","10.1107/S0108768193005725","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011296","10.37","","23.129","","5.322","","90","","99.55","","90","","1258.78","","","","","","","","","","","","","8","P 1","P 1","1","","","Magnesium astrophyllite","- Fe4 H2 K2 Mg2 Na2 O15 Si4 Ti -","- Fe4 H2 K2 Mg2 Na2 O15 Si4 Ti -","- Fe4 H2 K2 Mg2 Na2 O15 Si4 Ti -","1","1","","Shi, N.; Ma, Z.; Li, G.; Yamnova, M. A.; Pushcharovsky, D. Y.","Structure refinement of monoclinic astrophyllite Locality: Khibina alkaline massif, Russia","Acta Crystallographica, Section B","1998","54","2","109","114","10.1107/S010876819700726X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011298","14.6861","","13.9799","","16.7063","","90","","90","","90","","3429.97","","","","150","","","","","","","","Synthetic","3","P b c n","-P 2n 2ab","60","","","Metaschoepite","- H34 O40 U8 -","- H32 O40 U8 -","- H128 O160 U32 -","4","0.5","","Weller, M. T.; Light, M. E.; Gelbrich, T.","Structure of uranium (VI) oxide dihydrate UO3*2H2O; synthetic meta-schoepite (UO2)4O(OH)6*5H2O Sample: T = 150 K","Acta Crystallographica, Section B","2000","56","4","577","583","10.1107/S0108768199016559","","","","","","","","","","","","","","","","","","","","","has coordinates","284046","2023-05-28","13:40:51",""
"9011299","10.0507","","14.2016","","8.7281","","90","","125.123","","90","","1018.97","","","","","","","","","","","","Vallerano, Rome, Italy","6","P 1 21/m 1","-P 2yb","11","","","","- Al3 H21.52 N2.38 Na0.26 O20.64 Si5 -","- Al3 H18.8 N2.38 Na0.26 O20.64 Si5 -","- Al6 H37.6 N4.76 Na0.52 O41.28 Si10 -","2","0.5","","Gualtieri, A. F.","Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 1","Acta Crystallographica, Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:11",""
"9011300","10.0122","","14.1943","","8.7284","","90","","125.024","","90","","1015.82","","","","","","","","","","","","Perrier, Puy du Dome, France","6","P 1 21/m 1","-P 2yb","11","","","","- Al2.2 H20.08 N2.02 Na0.2 O20.74 Si5.8 -","- Al2.2 H17.56 N2.02 Na0.2 O20.74 Si5.8 -","- Al4.4 H35.12 N4.04 Na0.4 O41.48 Si11.6 -","2","0.5","","Gualtieri, A. F.","Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 2","Acta Crystallographica, Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:11",""
"9011301","9.9596","","14.2015","","8.7051","","90","","124.99","","90","","1008.71","","","","","","","","","","","","Monte Lungo, M. Berici, Vicenza, Italy","6","P 1 21/m 1","-P 2yb","11","","","","- Al1.9 H18.8 N1.7 Na0.2 O21.18 Si6.1 -","- Al1.9 H17.16 N1.7 Na0.2 O21.18 Si6.1 -","- Al3.8 H34.32 N3.4 Na0.4 O42.36 Si12.2 -","2","0.5","","Gualtieri, A. F.","Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 3","Acta Crystallographica, Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:11",""
"9011304","8.92","","5.245","","6.05","","90","","101.35","","90","","277.516","","","","295","","","","","","","","Synthetic","3","C 1 2/m 1","-C 2y","12","","","Natrite","- C Na2 O3 -","- C Na2 O3 -","- C4 Na8 O12 -","4","0.5","","Dusek, M.; Chapuis, G.; Meyer, M.; Petricek, V.","Sodium carbonate revisited Sample: Gamma phase, T = 295 K","Acta Crystallographica, Section B","2003","59","3","337","352","10.1107/S0108768103009017","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011305","8.898","","5.237","","5.996","","90","","101.87","","90","","273.432","","","","110","","","","","","","","Synthetic","3","C 1 2/m 1","-C 2y","12","","","Natrite","- C Na2 O3 -","- C Na2 O3 -","- C4 Na8 O12 -","4","0.5","","Dusek, M.; Chapuis, G.; Meyer, M.; Petricek, V.","Sodium carbonate revisited Sample: Delta phase, T = 110 K","Acta Crystallographica, Section B","2003","59","3","337","352","10.1107/S0108768103009017","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011308","7.389","","7.389","","11.816","","90","","90","","120","","558.692","","","","15","","","","","","","","Clara mine, Black Forest, Germany","5","P -3 m 1","-P 3 2""","164","","","Pearceite","- Ag12.226 As1.192 Cu3.772 S11 Sb0.808 -","- Ag12.2262 As1.192 Cu3.772 S11 Sb0.808 -","- Ag12.2262 As1.192 Cu3.772 S11 Sb0.808 -","1","0.0833333","","Bindi, L.; Evain, M.; Menchetti, S.","Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 15 K","Acta Crystallographica, Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011309","7.3721","","7.3721","","11.8104","","90","","90","","120","","555.876","","","","120","","","","","","","","Clara mine, Black Forest, Germany","5","P -3 m 1","-P 3 2""","164","","","Pearceite","- Ag13.646 As1.179 Cu2.966 S11 Sb0.821 -","- Ag13.0404 As1.1792 Cu2.9656 S11 Sb0.8208 -","- Ag13.0404 As1.1792 Cu2.9656 S11 Sb0.8208 -","1","0.0833333","","Bindi, L.; Evain, M.; Menchetti, S.","Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 120 K","Acta Crystallographica, Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011310","7.3876","","7.3876","","11.8882","","90","","90","","120","","561.893","","","","300","","","","","","","","Clara mine, Black Forest, Germany","5","P -3 m 1","-P 3 2""","164","","","Pearceite","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","1","0.0833333","","Bindi, L.; Evain, M.; Menchetti, S.","Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 300 K","Acta Crystallographica, Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011311","20.416","","6.4987","","4.9294","","90","","90.26","","90","","654.014","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Na O3.5 Si1.5 -","- Na O3.5 Si1.5 -","- Na8 O28 Si12 -","8","1","","Kruger, H.; Kahlenberg, V.; Friese, K.","Na2Si3O7: an incommensurate structure with crenel-type modulation functions, refined from a twinned crystal","Acta Crystallographica, Section B","2006","62","3","440","446","10.1107/S010876810600663X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011312","26.188","","15.1199","","23.784","","90","","90","","90","","9417.51","","","","100","","","","","","","","Hidalgo, Mexico","4","C 1 2/c 1","-C 2yc","15","","","Polybasite","- Ag29.629 Cu2.371 S22 Sb4 -","- Ag29.629 Cu2.371 S22 Sb4 -","- Ag237.032 Cu18.968 S176 Sb32 -","8","1","","Evain, M.; Bindi, L.; Menchetti, S.","Structural compexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 Sample: T = 100 K Sample: polytype 222","Acta Crystallographica, Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011313","15.0954","","15.0954","","11.8825","","90","","90","","120","","2344.92","","","","120","","","","","","","","Hidalgo, Mexico","4","P 3 2 1","P 3 2""","150","","","Polybasite","- Ag29.04 Cu2.96 S22 Sb4 -","- Ag29.04 Cu2.96 S22 Sb4 -","- Ag58.08 Cu5.92 S44 Sb8 -","2","0.333333","","Evain, M.; Bindi, L.; Menchetti, S.","Structural compexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 Sample: T = 120 K Sample: polytype 221","Acta Crystallographica, Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011314","3.12","","3.12","","4.61","","90","","90","","120","","38.863","","","","","","","","","","","","Synthetic","3","P -3 m 1","-P 3 2""","164","","","Theophrastite","- H2 Ni O2 -","- H2 Ni O2 -","- H2 Ni O2 -","1","0.0833333","","Ramesh, T. N.; Kamath, P. V.; Shivakumara, C.","Classification of stacking faults and their stepwise elemination during the disorder -> order transformation of nickel hydroxide","Acta Crystallographica, Section B","2006","62","4","530","536","10.1107/S0108768106013188","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""
"9011315","23.518","","23.518","","5.0263","","90","","90","","90","","2780.03","","","","","","","","","","","","","5","P -4","P -4","81","","","","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca36 Co16.2 O126 Si36 Zn1.8 -","18","4.5","","Jia, Z. H.; Schaper, A. K.; Massa, W.; Treutmann, W.; Rager, H.","Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution crystals","Acta Crystallographica, Section B","2006","62","4","547","555","10.1107/S0108768106016612","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011317","7.595","","7.595","","12.0731","","90","","90","","120","","603.122","","","","300","","","","","","","","De Lamar mine, Idaho, USA","6","P -3 m 1","-P 3 2""","164","","","Antimonpearceite","- Ag16.08 As0.34 Cu1.84 S8.34 Sb1.66 Se2.66 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","1","0.0833333","LC5047","Evain, M.; Bindi, L.; Menchetti, S.","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)~6~(Sb,As)~2~(S,Se)~7~][Ag~9~Cu(S,Se)~2~Se~2~]","Acta Crystallographica Section B","2006","62","5","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0768","0.0489","","","0.0575","0.0596","","","","","","1.8","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011318","13.1426","","7.5879","","23.729","","90","","90","","90","","2366.37","","","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","Antimonpearceite","- Ag14.691 Cu1.309 S8.37 Sb2 Se2.63 -","- Ag14.691 Cu1.309 S8.37 Sb2 Se2.63 -","- Ag58.764 Cu5.236 S33.48 Sb8 Se10.52 -","4","1","LC5047","Evain, M.; Bindi, L.; Menchetti, S.","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)~6~(Sb,As)~2~(S,Se)~7~][Ag~9~Cu(S,Se)~2~Se~2~]","Acta Crystallographica Section B","2006","62","5","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0994","0.0692","","","0.0731","0.0758","","","","","","1.8","","","","has coordinates","293658","2024-08-03","10:24:27",""
"9011319","3.6661","","6.3138","","11.9028","","92.49","","90.59","","89.986","","275.24","","","","","","","","","","","","Synthetic","5","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","Levyclaudite-(Sb)","- Cu0.298 Pb0.95 S3.36 Sb0.408 Sn0.851 -","- Cu0.298 Pb0.95 S3.36 Sb0.408 Sn0.851 -","- Cu0.596 Pb1.9 S6.72 Sb0.816 Sn1.702 -","2","","","Evain, M.; Petricek, V.; Moelo, Y.; Maurel, C.","First (3+2)-dimensional superspace approach to the structure of levyclaudite-(Sb), a member of the cylindrite-type minerals","Acta Crystallographica, Section B","2006","62","5","775","789","10.1107/S010876810602547X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011321","6.2733","","6.2733","","5.7472","","90","","90","","120","","195.875","","","","","","","","","","","","Haydee mine, Salar Grande, Atacama desert, Chile","5","P -3 m 1","-P 3 2""","164","","","Haydeeite","- Cl2 Cu3 H6 Mg O6 -","- Cl2 Cu3 H6 Mg O6 -","- Cl2 Cu3 H6 Mg O6 -","1","0.0833333","","Malcherek, T.; Schluter, J.","Cu3MgCl2(OH)6 and the bond-valence parameters of the OH-Cl bond","Acta Crystallographica, Section B","2007","63","1","157","160","10.1107/S0108768106053870","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011322","4.21616","","11.023","","7.2951","","90","","90","","90","","339.038","","","","","","","","","","","","","4","C m c m","-C 2c 2","63","","","","- Cl H6 Mg0.5 O2 -","- Cl H4 Mg0.5 O2 -","- Cl4 H16 Mg2 O8 -","4","0.25","","Sugimoto, K.; Dinnebier, R. E.; Hanson, J. C.","Structures of three dehydration products of bischofite from in situ synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)","Acta Crystallographica, Section B","2007","63","2","235","242","10.1107/S0108768107002558","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:11",""
"9011327","10.1541","","10.1541","","2.9735","","90","","90","","90","","306.585","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- K0.778 Mg0.388 O8 Ti3.612 -","- K0.778 Mg0.388 O8 Ti3.6116 -","- K1.556 Mg0.776 O16 Ti7.2232 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 1","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011328","10.1541","","10.1541","","2.9735","","90","","90","","90","","306.585","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- K0.774 Mg0.384 O8 Ti3.616 -","- K0.774 Mg0.3844 O8 Ti3.6156 -","- K1.548 Mg0.7688 O16 Ti7.2312 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 2","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011329","10.1541","","10.1541","","2.9735","","90","","90","","90","","306.585","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- K0.765 Mg0.383 O8 Ti3.617 -","- K0.765 Mg0.3828 O8 Ti3.6172 -","- K1.53 Mg0.7656 O16 Ti7.2344 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 3","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011330","10.1541","","10.1541","","2.9735","","90","","90","","90","","306.585","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- K0.77 Mg0.385 O8 Ti3.615 -","- K0.77 Mg0.3848 O8 Ti3.6152 -","- K1.54 Mg0.7696 O16 Ti7.2304 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 4","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011331","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.377 O8 Rb0.754 Ti3.623 -","- Mg0.3772 O8 Rb0.754 Ti3.6228 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 5","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011332","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.377 O8 Rb0.754 Ti3.623 -","- Mg0.3772 O8 Rb0.754 Ti3.6228 -","- Mg0.7544 O16 Rb1.508 Ti7.2456 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 6","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011333","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.375 O8 Rb0.751 Ti3.625 -","- Mg0.3752 O8 Rb0.751 Ti3.6248 -","- Mg0.7504 O16 Rb1.502 Ti7.2496 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 7","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011334","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.376 O8 Rb0.751 Ti3.624 -","- Mg0.3756 O8 Rb0.751 Ti3.6244 -","- Mg0.7512 O16 Rb1.502 Ti7.2488 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 8","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011335","10.2052","","10.2052","","2.9717","","90","","90","","90","","309.491","","","","","","","","","","","","Synthetic","4","I 4/m","-I 4","87","","","Hollandite","- Mg0.378 O8 Rb0.756 Ti3.622 -","- Mg0.3784 O8 Rb0.756 Ti3.6216 -","- Mg0.7568 O16 Rb1.512 Ti7.2432 -","2","0.125","","Michiue, Y.","Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 9","Acta Crystallographica, Section B","2007","63","4","577","583","10.1107/S0108768107023531","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011338","12.0449","","12.0449","","12.0449","","90","","90","","90","","1747.47","","","","1223","","","","","","","","Synthetic","3","I -4 3 d","I -4bd 2c 3","220","","","Mayenite","- Al7 Ca6 O16.348 -","- Al7 Ca6 O16.348 -","- Al28 Ca24 O65.392 -","4","0.0833333","","Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.","Structure and oxygen mobility in mayenite (Ca12Al14O33): a high-temperature neutron powder diffraction study Sample: T = 1223 K","Acta Crystallographica, Section B","2007","63","5","675","682","10.1107/S0108768107030005","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011379","13.452","","9.631","","7.003","","90","","90","","90","","907.282","","","","15","","","","100","","","","Synthetic","5","P n m a","-P 2ac 2n","62","","","Erythrosiderite","- Cl5 Fe H2 K2 O -","- Cl5 Fe H2 K2 O -","- Cl20 Fe4 H8 K8 O4 -","4","0.5","","Schultz, A. J.; Carlin, R. L.","Single-crystal pulsed neutron diffraction structure of the antiferromagnet K2[FeCl5(H2O)] with and without applied pressure Sample: P = .1 MPa Sample: T = 15 K","Acta Crystallographica, Section B","1995","51","1","43","47","10.1107/S0108768194008438","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011380","13.391","","9.648","","6.942","","90","","90","","90","","896.881","","","","15","","","","140000","","","","Synthetic","5","P n m a","-P 2ac 2n","62","","","Erythrosiderite","- Cl5 Fe H2 K2 O -","- Cl5 Fe H2 K2 O -","- Cl20 Fe4 H8 K8 O4 -","4","0.5","","Schultz, A. J.; Carlin, R. L.","Single-crystal pulsed neutron diffraction structure of the antiferromagnet K2[FeCl5(H2O)] with and without applied pressure Sample: P = .14 GPa Sample: T = 15 K","Acta Crystallographica, Section B","1995","51","1","43","47","10.1107/S0108768194008438","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9013161","10.37","","23.129","","5.322","","90","","99.55","","90","","1258.78","","298","","","","","","","","","","","8","A 1 2 1","A 2y","5","","","Magnesium astrophyllite","- Fe4 H4 K2 Mg2 Na2 O30 Si8 Ti2 -","- Fe4 H4 K2 Mg2 Na2 O30 Si8 Ti2 -","- Fe8 H8 K4 Mg4 Na4 O60 Si16 Ti4 -","2","0.5","","Shi, N.; Ma, Z.; Li, G.; Yamnova, M. A.; Pushcharovsky, D. Y.","Structure Refinement of Monoclinic Astrophyllite","Acta Crystallographica Section B","1998","54","2","109","114","10.1107/S010876819700726X","","","0.71069","MoKα","","","0.057","","","","0.154","","","","","","0.819","","","","has coordinates","287555","2023-11-12","10:38:28",""
"9013392","5.861","","5.861","","3.704","","90","","90","","120","","110.191","","","","","","","","","","","","","3","P -6 2 m","P -6 -2","189","","","Monipite","- Mo Ni P -","- Mo Ni P -","- Mo3 Ni3 P3 -","3","0.25","","Guerin, R.; Sergent, M.","Structure cristalline de NiMoP Localite: synthetic","Acta Crystallographica, Section B","1977","33","","2820","2823","10.1107/S0567740877009546","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""
"9013393","9.932","","17.216","","81.864","","90","","90","","90","","13997.9","","","","","","","","","","","","Plumas County, California, USA","2","F 1","F 1","1","","","Tridymite","- O2 Si -","- O2 Si -","- O640 Si320 -","320","","","Konnert, J. H.; Appleman, D. E.","The crystal structure of low tridymite","Acta Crystallographica, Section B","1978","34","","391","403","10.1107/S0567740878003210","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9013394","4.214","","4.214","","10.569","","90","","90","","120","","162.538","","","","","","","","6300000","","","","Synthetic","1","R -3 m :H","-R 3 2""","166","Antimony","","Antimony","- Sb -","- Sb -","- Sb6 -","6","0.166667","","Schiferl, D.; Cromer, D. T.; Jamieson, J. C.","Structure determinations on Sb up to 85 x 10^2 MPa Sample: at P = 6.3 GPa Note: known as the A7 rhombohedral-type structure","Acta Crystallographica, Section B","1981","37","","807","810","10.1107/S0567740881004378","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""
"9013395","4.21","","4.21","","10.53","","90","","90","","120","","161.63","","","","","","","","6800000","","","","Synthetic","1","R -3 m :H","-R 3 2""","166","Antimony","","Antimony","- Sb -","- Sb -","- Sb6 -","6","0.166667","","Schiferl, D.; Cromer, D. T.; Jamieson, J. C.","Structure determinations on Sb up to 85 x 10^2 MPa Sample: at P = 6.8 GPa Note: known as the A7 rhombohedral-type structure","Acta Crystallographica, Section B","1981","37","","807","810","10.1107/S0567740881004378","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""
"9013396","4.198","","4.198","","10.485","","90","","90","","120","","160.024","","","","","","","","7150000","","","","Synthetic","1","R -3 m :H","-R 3 2""","166","Antimony","","Antimony","- Sb -","- Sb -","- Sb6 -","6","0.166667","","Schiferl, D.; Cromer, D. T.; Jamieson, J. C.","Structure determinations on Sb up to 85 x 10^2 MPa Sample: at P = 7.15 GPa Note: known as the A7 rhombohedral-type structure","Acta Crystallographica, Section B","1981","37","","807","810","10.1107/S0567740881004378","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""
"9013397","4.196","","4.196","","10.455","","90","","90","","120","","159.414","","","","","","","","7700000","","","","Synthetic","1","R -3 m :H","-R 3 2""","166","Antimony","","Antimony","- Sb -","- Sb -","- Sb6 -","6","0.166667","","Schiferl, D.; Cromer, D. T.; Jamieson, J. C.","Structure determinations on Sb up to 85 x 10^2 MPa Sample: at P = 7.7 GPa Note: known as the A7 rhombohedral-type structure","Acta Crystallographica, Section B","1981","37","","807","810","10.1107/S0567740881004378","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""
"9013398","8.4376","","8.4376","","8.4376","","90","","90","","90","","600.699","","","","973","","","","","","","","Synthetic","3","F d -3 m :2","-F 4vw 2vw 3","227","","","Qandilite","- Mg2 O4 Ti -","- Mg2 O4 Ti -","- Mg16 O32 Ti8 -","8","0.0416667","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 973 K","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""
"9013890","11.484","","11.484","","5.62","","90","","90","","90","","741.178","","","","","","","","","","","","Synthetic","3","I -4 2 d","I -4 2bw","122","","","Santarosaite","- B2 Cu O4 -","- B2 Cu O4 -","- B24 Cu12 O48 -","12","0.75","","Martinez-Ripoll M; Martinez-Carrera S; Garcia-Blanco S","The crystal structure of copper metaborate, CuB2O4","Acta Crystallographica, Section B","1971","27","","677","681","10.1107/S0567740871002760","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9013891","4.3939","","4.3939","","7.2248","","90","","90","","90","","139.485","","","","","","","","","","","","Synthetic","3","P 4/n m m :2","-P 4a 2a","129","","","Zhangpeishanite","- Ba Cl F -","- Ba Cl F -","- Ba2 Cl2 F2 -","2","0.125","","Sauvage, M.","Refinement of the structures of SrFCl and BaFCl Note: matlockite structure","Acta Crystallographica, Section B","1974","30","","2786","2787","10.1107/S0567740874008132","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9013892","4.1259","","4.1259","","6.9579","","90","","90","","90","","118.445","","","","","","","","","","","","Synthetic","3","P 4/n m m :2","-P 4a 2a","129","","","","- Cl F Sr -","- Cl F Sr -","- Cl2 F2 Sr2 -","2","0.125","","Sauvage, M.","Refinement of the structures of SrFCl and BaFCl Note: matlockite structure","Acta Crystallographica, Section B","1974","30","","2786","2787","10.1107/S0567740874008132","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9013893","10.164","","10.164","","8.54","","90","","90","","120","","764.043","","","","","","","","","","","","Synthetic","5","P 63","P 6c","173","","","","- Al3.88 Ge4.12 K0.76 Na3.12 O16 -","- Al3.88 Ge4.12 K0.76 Na3.12 O16 -","- Al7.76 Ge8.24 K1.52 Na6.24 O32 -","2","0.333333","","Hammond, R. P.; Barbier, J.","Monoclinic and hexagonal nepheline structures of (Na3/4K1/4)AlGeO4 Note: hexagonal nepheline","Acta Crystallographica, Section B","1998","54","3","211","220","10.1107/S0108768197013177","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:10",""
"9014079","9.491","","18.474","","18.109","","90","","92.38","","90","","3172.43","","","","","","","","","","","","Synthetic","5","P 1 21/c 1","-P 2ybc","14","","","","- Fe3 H20 K5 O35 S6 -","- Fe3 H20 K5 O35 S6 -","- Fe12 H80 K20 O140 S24 -","4","1","","Mereiter, K.; Vollenkle, H.","Die Kristallstruktur von beta-pentakalium-[mu3-oxo-hexa-mu-sulfato- triquatriesen(III)]-Heptahydrat - eine monokline Modifikation des Masschen Salzes","Acta Crystallographica, Section B","1978","34","","378","384","10.1107/S0567740878003180","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014118","5.566","","15.52","","5.506","","90","","90","","90","","475.632","","","","","","","","","","","","Synthetic","3","P b m a","-P 2a 2ab","57","","","Lueshite","- Na Nb O3 -","- Na Nb O3 -","- Na8 Nb8 O24 -","8","1","","Sakowski-Cowley A C; Lukaszewicz, K.; Megaw, H. D.","The structure of sodium niobate at room temperature, and the problem of reliability in pseudosymmetric structures","Acta Crystallographica, Section B","1969","25","","851","865","10.1107/S0567740869003141","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014162","5.707","","5.707","","8.064","","90","","90","","90","","262.643","","","","","","","","","","","","Synthetic","3","P b n m","-P 2c 2ab","62","","","","- O3 Sn Sr -","- O3 Sn Sr -","- O12 Sn4 Sr4 -","4","0.5","","Vegas, A.; Vallet-Regi M; Gonzalez-Calbet J M; Alario-Franco M A","The ASnO3 (A = Ca, Sr) perovskites","Acta Crystallographica, Section B","1986","42","2","167","172","10.1107/S0108768186098403","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014175","4.9577","","4.9577","","3.3879","","90","","90","","90","","83.27","","","","","","","","","","","","Synthetic","2","P 42/m n m","-P 4n 2n","136","","","Plattnerite","- O2 Pb -","- O2 Pb -","- O4 Pb2 -","2","0.125","","Bolzan, A. A.; Fong, C.; Kennedy, B. J.; Howard, C. J.","Structural studies of rutile-type metal dioxides","Acta Crystallographica, Section B","1997","53","3","373","380","10.1107/S0108768197001468","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014308","10.875","","10.859","","15.105","","90","","90","","90","","1783.77","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Al6 Ca8.5 Na O18 -","- Al6 Ca8.5 Na O18 -","- Al24 Ca34 Na4 O72 -","4","0.5","","Nishi, F.; Takeuchi, Y.","The Al6O18 rings of tetrahedra in the structure of Ca8.5NaAl6O18","Acta Crystallographica, Section B","1975","31","","1169","1173","10.1107/S0567740875004736","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014330","4.365","","4.365","","12.389","","90","","90","","90","","236.05","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 200 K, powder neutron data","Acta Crystallographica, Section B","2007","63","5","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014372","15.869","","15.869","","7.188","","90","","90","","120","","1567.61","","","","","","","","","","","","Mexquitic, San Luis Potosi, Mexico","7","R 3 m :H","R 3 -2""","160","","","Fluor-buergerite","- Al6 B3 F Fe3 Na O30 Si6 -","- Al6 B3 F Fe3 Na O30 Si6 -","- Al18 B9 F3 Fe9 Na3 O90 Si18 -","3","0.166667","","Barton, R.","Refinement of the crystal structure of buergerite and the absolute orientation of tourmalines","Acta Crystallographica, Section B","1969","25","","1524","1533","10.1107/S0567740869004286","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:10",""
"9014392","6.277","","9.157","","14.484","","90","","98.6","","90","","823.158","","","","","","","","","","","","Synthetic","3","P 1 21/n 1","-P 2yn","14","","","Nitrocalcite","- Ca N2 O10 -","- Ca H8 N2 O10 -","- Ca4 H32 N8 O40 -","4","1","","Ribar, B.; Divjakovic, V.; Herak, R.; Prelesnik, B.","A new crystal structure study of Ca(NO3)2*(H2O)","Acta Crystallographica, Section B","1973","29","","1546","1548","10.1107/S0567740873004929","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014425","12.8398","","8.8624","","5.4311","","90","","106.83","","90","","591.542","","","","","","","","","","","","Synthetic","3","C 1 2/c 1","-C 2yc","15","","","Grossite","- Al4 Ca O7 -","- Al4 Ca O7 -","- Al16 Ca4 O28 -","4","0.5","","Goodwin, D. W.; Lindop, A. J.","The crystal structure of CaO.2Al2O3","Acta Crystallographica, Section B","1970","26","","1230","1235","10.1107/S056774087000393X","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014434","4.359","","4.359","","12.319","","90","","90","","90","","234.072","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 60 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014462","4.358","","4.358","","12.306","","90","","90","","90","","233.718","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 30 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014545","15.1725","","5.6283","","3.711","","90","","104.631","","90","","306.626","","","","","","","","","","","","Synthetic","4","P 1 21/a 1","-P 2yab","14","","","Kalicinite","- C H K O3 -","- C H K O3 -","- C4 H4 K4 O12 -","4","1","","Thomas, J. O.; Tellgren, R.; Olovsson, I.","Hydrogen-bond studies. LXXXIV. An X-ray diffraction study of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K Note: T = 298 K","Acta Crystallographica, Section B","1974","30","","1155","1166","10.1107/S0567740874004481","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014580","4.6837","","3.4226","","5.1288","","90","","99.54","","90","","81.08","","","","","","","","","","","","Synthetic","2","C 1 2/c 1","-C 2yc","15","","","Tenorite","- Cu O -","- Cu O -","- Cu4 O4 -","4","0.5","","Asbrink, S.; Norrby, L. J.","A refinement of the crystal structure of copper(II) oxide, with a discussion of some exceptional E.s.d.'s","Acta Crystallographica, Section B","1970","26","","8","15","10.1107/S0567740870001838","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014630","4.9023","","10.5964","","6.2567","","90","","90","","90","","325.015","","","","","","","","","","","","Synthetic","3","P b n m","-P 2c 2ab","62","","","Tephroite","- Mn2 O4 Si -","- Mn2 O4 Si -","- Mn8 O16 Si4 -","4","0.5","","Fujino, K.; Sasaki, S.; Takeuchi, Y.; Sadanaga, R.","X-ray determination of electron distributions in forsterite, fayalite and tephroite","Acta Crystallographica, Section B","1981","37","3","513","518","10.1107/S0567740881003506","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014655","4.37","","4.37","","12.437","","90","","90","","90","","237.508","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 293 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014660","15.1948","","5.6307","","3.7107","","90","","104.567","","90","","307.272","","","","","","","","","","","","Synthetic","4","P 1 21/a 1","-P 2yab","14","","","Kalicinite","- C D K O3 -","- C D K O3 -","- C4 D4 K4 O12 -","4","1","","Thomas, J. O.; Tellgren, R.; Olovsson, I.","Hydrogen-bond studies. LXXXIV. An X-ray diffraction study of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K Note: T = 298 K","Acta Crystallographica, Section B","1974","30","","1155","1166","10.1107/S0567740874004481","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014704","6.1675","","6.8327","","9.1517","","90","","99.492","","90","","380.379","","","","","","","","","","","","Vendida mine, Sierra Gorda district, Chile","4","P 1 21/n 1","-P 2yn","14","","","Clinoatacamite","- Cl Cu2 H3 O3 -","- Cl Cu2 H3 O3 -","- Cl4 Cu8 H12 O12 -","4","1","","Malcherek, T.; Schluter, J.","Structures of the pseudo-trigonal polymorphs of Cu2(OH)3Cl Note: Sample #1","Acta Crystallographica, Section B","2009","65","3","334","341","10.1107/S0108768109013901","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014807","9.421","","9.421","","9.421","","94.2","","94.2","","94.2","","829.077","","","","","","","","","","","","Northeast Azerbaijan","6","R -3 m :R","-P 3* 2","166","","","Chabazite-Ca","- Al3.804 Ca1.359 H15.36 O31.68 Si8.304 Sr0.291 -","- Al3.804 Ca1.3588 H15.36 O31.68 Si8.304 Sr0.2912 -","- Al3.804 Ca1.3588 H15.36 O31.68 Si8.304 Sr0.2912 -","1","0.0833333","","Calligaris, M.; Nardin, G.; Randaccio, L.","Cation-site location in a natural chabazite","Acta Crystallographica, Section B","1982","38","","602","605","10.1107/S0567740882003483","","","","","","","","","","","","","","","","","","","","","has coordinates","285095","2023-07-08","07:47:59",""
"9014844","15.17","","5.6183","","3.6885","","90","","104.297","","90","","304.633","","","","","","","","","","","","Synthetic","4","P 1 21/a 1","-P 2yab","14","","","Kalicinite","- C D K O3 -","- C D K O3 -","- C4 D4 K4 O12 -","4","1","","Thomas, J. O.; Tellgren, R.; Olovsson, I.","Hydrogen-bond studies. LXXXIV. An X-ray diffraction study of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K Note: T = 219 K","Acta Crystallographica, Section B","1974","30","","1155","1166","10.1107/S0567740874004481","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014907","11.513","","11.513","","12.883","","90","","90","","120","","1478.85","","","","","","","","","","","","Synthetic","4","R 3 c :H","R 3 -2""c","161","","","Acetamide","- C2 H5 N O -","- C2 H5 N O -","- C36 H90 N18 O18 -","18","1","","Jeffrey, G. A.; Ruble, J. R.; McMullan, R. K.; DeFrees, D. J.; Binkley, J. S.; Pople, J. A.","Neutron diffraction at 23 K and ab initio molecular-orbital studies of molecular structure of acetamide Note: T = 23 K","Acta Crystallographica, Section B","1980","36","","2292","2299","10.1107/S0567740880008606","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015024","5.0858","","5.0858","","5.0858","","90","","90","","90","","131.546","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Tazheranite","- Mg0.125 O1.872 Zr0.875 -","- Mg0.125 O1.872 Zr0.875 -","- Mg0.5 O7.488 Zr3.5 -","4","0.0208333","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction Note: model 3, O displaced along [111]","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015028","9.077","","5.679","","7.279","","90","","90","","90","","375.22","","","","","","","","","","","","Synthetic","4","P n m a","-P 2ac 2n","62","","","Barberiite","- B F4 H4 N -","- B F4 H4 N -","- B4 F16 H16 N4 -","4","0.5","","Caron, A. P.; Ragle, J. L.","Refinement of the structure of orthorhombic ammonium tetrafluoroborate, NH4BF4","Acta Crystallographica, Section B","1971","27","","1102","1107","10.1107/S0567740871003601","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015117","3.6055","","3.6055","","5.1797","","90","","90","","90","","67.334","","","","","","","","","","","","Synthetic","3","P 42/n m c","","","","","","- O0.984 Y0.065 Zr0.935 -","- O0.984 Y0.065 Zr0.935 -","- O3.936 Y0.26 Zr3.74 -","4","","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015119","11.51","","6.484","","6.329","","118.15","","105.8","","84.36","","400.48","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- N4 O14 P2 Te -","- N4 O14 P2 Te -","- N4 O14 P2 Te -","1","0.5","","Durif, A.; Averbuch-Pouchot, M. T.; Guitel, J. C.","Structures de deux phosphotellurates. Te(OH)6((NH4)2HPO4)2 and Te(OH)6(Na2HPO4)(H2O)","Acta Crystallographica, Section B","1979","35","6","1444","1447","10.1107/S056774087900666X","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015122","13.535","","20.451","","4.104","","90","","90","","90","","1136.01","","","","","","","","","","","","Tsubakihara mine, Gifu Prefecture, Japan","3","B b m m","-B 2 2b","63","","","Lillianite","- Bi2 Pb3 S6 -","- Bi2 Pb3 S6 -","- Bi8 Pb12 S24 -","4","0.25","","Takagi, J.; Takeuchi, Y.","The crystal structure of lillianite","Acta Crystallographica, Section B","1972","28","","649","651","10.1107/S0567740872002924","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015312","8.558","","7.697","","5.721","","92.35","","109.52","","109.59","","329.621","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Svenekite","- As2 Ca H4 O8 -","- As2 Ca H4 O8 -","- As4 Ca2 H8 O16 -","2","1","","Ferraris, G.; Jones, D. W.; Yerkess, J.","A neutron diffraction study of the crystal structure of calcium bis(dihydrogen arsenate), Ca(H2AsO4)2","Acta Crystallographica, Section B","1972","28","","2430","2437","10.1107/S0567740872006247","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015318","7.58","","7.58","","14.77","","90","","90","","90","","848.631","","","","","","","","","","","","Mont St-Hilaire, Quebec, Canada","10","P 4/m c c","-P 4 2c","124","","","Steacyite","- Ca0.74 Ce0.03 K0.6 Mg0.04 Mn0.2 Na0.9 O20 Pb0.01 Si8 Th0.88 -","- Ca0.74 Ce0.03 K0.6 Mg0.04 Mn0.2 Na0.9 O20 Pb0.01 Si8 Th0.88 -","- Ca1.48 Ce0.06 K1.2 Mg0.08 Mn0.4 Na1.8 O40 Pb0.02 Si16 Th1.76 -","2","0.125","","Prichard, P.; Perrault, G.","Structure cristalline de l'ekanite de St-Hilaire, P.Q.","Acta Crystallographica, Section B","1972","28","","1994","1999","10.1107/S0567740872005412","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015332","4.358","","4.358","","12.3","","90","","90","","90","","233.604","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 10 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015404","5.532","","5.681","","7.906","","90","","90","","90","","248.464","","","","","","","","","","","","Synthetic","3","P b n m","-P 2c 2ab","62","","","Megawite","- Ca O3 Sn -","- Ca O3 Sn -","- Ca4 O12 Sn4 -","4","0.5","","Vegas, A.; Vallet-Regi, M.; Gonzalez-Calbet, J. M.; Alario-Franco, M. A.","The ASnO3 (A = Ca, Sr) perovskites","Acta Crystallographica, Section B","1986","42","2","167","172","10.1107/S0108768186098403","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015414","4.3675","","4.3675","","12.47","","90","","90","","90","","237.866","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 293 K, single crystal X-ray data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015434","5.0858","","5.0858","","5.0858","","90","","90","","90","","131.546","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Tazheranite","- Mg0.125 O1.872 Zr0.875 -","- Mg0.125 O1.872 Zr0.875 -","- Mg0.5 O7.488 Zr3.5 -","4","0.0208333","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction Note: model 2, O displaced along [100]","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015520","13.226","","13.226","","32.37","","90","","90","","120","","4903.77","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","","","- Ca17 N34 O122.96 -","- Ca17 N34 O122.96 -","- Ca34 N68 O245.92 -","2","0.166667","","Leclaire, A.","Structure cristalline d'un nouvel hydrate du nitrate de calcium Ca(NO3)2(H2O)1.235","Acta Crystallographica, Section B","1976","32","7","1950","1953","10.1107/S0567740876006845","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015643","5.0858","","5.0858","","5.0858","","90","","90","","90","","131.546","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Tazheranite","- Mg0.096 O1.904 Zr0.904 -","- Mg0.096 O1.904 Zr0.904 -","- Mg0.384 O7.616 Zr3.616 -","4","0.0208333","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction Note: model 1, O atom not displaced","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015662","4.5937","","4.5937","","2.9587","","90","","90","","90","","62.435","","","","","","","","","","","","Synthetic","2","P 42/m n m","-P 4n 2n","136","","","Rutile","- O2 Ti -","- O2 Ti -","- O4 Ti2 -","2","0.125","","Howard, C. J.; Sabine, T. M.; Dickson, F.","Structural and thermal parameters for rutile and anatase","Acta Crystallographica, Section B","1991","47","4","462","468","10.1107/S010876819100335X","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015676","5.638","","5.827","","6.692","","103.25","","104.37","","87.72","","207.268","","","","","","","","","","","","Mapimi, Mexico","4","P -1","-P 1","2","","","Paradamite","- As H O5 Zn2 -","- As H O5 Zn2 -","- As2 H2 O10 Zn4 -","2","1","","Hawthorne, F. C.","Paradamite","Acta Crystallographica, Section B","1979","35","","720","722","10.1107/S0567740879004520","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:51",""
"9015698","27.638","","10.799","","5.123","","90","","90","","90","","1529.03","","","","","","","","","","","","Synthetic","5","P m m n :2","-P 2ab 2a","59","","","","- Al6.5 Ca5 Mg0.75 O17 Si0.75 -","- Al6.5 Ca5 Mg0.75 O17 Si0.75 -","- Al26 Ca20 Mg3 O68 Si3 -","4","0.5","","Hanic, F.; Handlovic, M.; Kapralik, I.","The structure of a quaternary phase Ca20Al32-2vMgvSivO68","Acta Crystallographica, Section B","1980","36","","2863","2869","10.1107/S0567740880010436","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015723","4.36","","4.36","","12.337","","90","","90","","90","","234.521","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 100 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:53",""
"9015753","16.526","","10.057","","24.73","","90","","105.78","","90","","3955.27","","","","","","","","","","","","Nickel Plate mine, Keystone, South Dakota, USA","11","C 1 2/c 1","-C 2yc","15","","","Arrojadite-(KFe)","- Al Ca Fe9.38 H2 K0.75 Li0.12 Mg0.5 Mn4 Na4.11 O50 P12 -","- Al Ca Fe9.38 H2 K0.75 Li0.12 Mg0.5 Mn4 Na4.11 O50 P12 -","- Al4 Ca4 Fe37.52 H8 K3 Li0.48 Mg2 Mn16 Na16.44 O200 P48 -","4","0.5","","Merlino, S.; Mellini, M.; Zanazzi, P. F.","Structure of arrojadite, KNa4CaMn4Fe10Al(PO4)12(OH,F)2","Acta Crystallographica, Section B","1981","37","","1733","1736","10.1107/S0567740881007012","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:51",""
"9015780","9.333","","7.779","","7.526","","106.28","","105.37","","94.14","","499.356","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Ba Cr2 O11 P -","- Ba Cr2 O11 P -","- Ba2 Cr4 O22 P2 -","2","1","","Averbuch-Pouchot, M. T.; Durif, A.; Guitel, J. C.","Existence d'un nouvel anion condense: Cr2PO10. Structures cristallines de deux phosphochromates de baryum: BaHCr2PO10*H2O et BaHCr2PO10*3H2O","Acta Crystallographica, Section B","1977","33","5","1431","1435","10.1107/S0567740877006232","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:53",""
"9015889","6.5932","","6.3673","","8.5606","","97.83","","93.5","","110.58","","331.003","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","Ghiaraite","- Ca Cl2 H8 O4 -","- Ca Cl2 H8 O4 -","- Ca2 Cl4 H16 O8 -","2","1","","Leclaire, A.; Borel, M. M.","Liaisons hydrogene et coordination du calcium dans les cristaux de CaCl2*4H2O alpha","Acta Crystallographica, Section B","1979","35","","585","588","10.1107/S0567740879004209","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9015929","3.7845","","3.7845","","9.5143","","90","","90","","90","","136.268","","","","","","","","","","","","Synthetic","2","I 41/a m d :1","I 4bw 2bw -1bw","141","","","Anatase","- O2 Ti -","- O2 Ti -","- O8 Ti4 -","4","0.125","","Howard, C. J.; Sabine, T. M.; Dickson, F.","Structural and thermal parameters for rutile and anatase","Acta Crystallographica, Section B","1991","47","4","462","468","10.1107/S010876819100335X","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9015981","15.2203","","15.2203","","10.1224","","90","","90","","90","","2344.93","","","","","","","","","","","","Synthetic","4","I 41/a c d :2","-I 4bd 2c","142","","","Calzirtite","- Ca O8 Ti Zr2.5 -","- Ca O8 Ti Zr2.5 -","- Ca16 O128 Ti16 Zr40 -","16","0.5","","Rossell, H. J.","Calzirtite - A fluorite-related superstructure","Acta Crystallographica, Section B","1982","38","","593","595","10.1107/S0567740882003446","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9016039","15.115","","5.6044","","3.6609","","90","","103.98","","90","","300.931","","","","","","","","","","","","Synthetic","4","P 1 21/a 1","-P 2yab","14","","","Kalicinite","- C H K O3 -","- C H K O3 -","- C4 H4 K4 O12 -","4","1","","Thomas, J. O.; Tellgren, R.; Olovsson, I.","Hydrogen-bond studies. LXXXIV. An X-ray diffraction study of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K Note: T = 95 K Note z-coordinate of O3 has been modified with a negative sign","Acta Crystallographica, Section B","1974","30","","1155","1166","10.1107/S0567740874004481","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016041","9.41","","11.521","","5.0506","","90","","91.108","","90","","547.446","","","","","","","","","","","","Synthetic","3","C 1 2/c 1","-C 2yc","15","","","Lithiowodginite","- Li O8 Ta3 -","- Li O8 Ta3 -","- Li4 O32 Ta12 -","4","0.5","","Santoro, A.; Roth, R. S.; Minor, D.","Neutron powder diffraction study of the intermediate-temperature form of lithium tantalate","Acta Crystallographica, Section B","1977","33","","3945","3947","10.1107/S0567740877012540","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016078","7.916","","12.647","","10.672","","90","","110.34","","90","","1001.79","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- N O12 P4 Pr -","- N O12 P4 Pr -","- N4 O48 P16 Pr4 -","4","0.5","","Masse, R.; Guitel, J. C.; Durif, A.","Structure cristalline du tetrametaphosphate de praseodyme-ammonium, PrN H4 P4 O12. Donnees cristallographiques de Pr N H4 P4 O12","Acta Crystallographica, Section B","1977","33","2","630","632","10.1107/S056774087700435X","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016142","5.908","","5.908","","15.09","","90","","90","","120","","456.143","","","","","","","","","","","","","4","P 63","P 6c","173","","","","- Na2 O11 P Te -","- Na2 O11 P Te -","- Na4 O22 P2 Te2 -","2","0.333333","","Durif, A.; Averbuch-Pouchot, M. T.; Guitel, J. C.","Structures de deux phosphotellurates. Te(OH)6((NH4)2HPO4)2 and Te(OH)6(Na2HPO4)(H2O)","Acta Crystallographica, Section B","1979","35","6","1444","1447","10.1107/S056774087900666X","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016168","15.14","","7.684","","4.861","","97.86","","96.74","","83.89","","553.971","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- N2 O13 P4 Si -","- N2 O13 P4 Si -","- N4 O26 P8 Si2 -","2","1","","Durif, A.; Averbuch-Pouchot, M. T.; Guitel, J. C.","Structure cristalline de (N H4)2 Si P4 O13: un nouvel exemple de silicium hexacoordine","Acta Crystallographica, Section B","1976","32","11","2957","2960","10.1107/S0567740876009370","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016304","15.1538","","5.6186","","3.6868","","90","","104.356","","90","","304.104","","","","","","","","","","","","Synthetic","4","P 1 21/a 1","-P 2yab","14","","","Kalicinite","- C H K O3 -","- C H K O3 -","- C4 H4 K4 O12 -","4","1","","Thomas, J. O.; Tellgren, R.; Olovsson, I.","Hydrogen-bond studies. LXXXIV. An X-ray diffraction study of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K Note: T = 219 K","Acta Crystallographica, Section B","1974","30","","1155","1166","10.1107/S0567740874004481","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016325","6.995","","6.995","","17.491","","90","","90","","90","","855.835","","","","","","","","","","","","Synthetic","4","P 4/n c c :2","-P 4a 2ac","130","","","Chernikovite","- H8 O10 P U -","- H8 O10 P U -","- H32 O40 P4 U4 -","4","0.25","","Morosin, B.","Hydrogen uranyl phosphate tetrahydrate, a hydrogen ion solid electrolyte","Acta Crystallographica, Section B","1978","34","","3732","3734","10.1107/S0567740878011991","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:52",""
"9016385","4.7534","","10.1902","","5.9783","","90","","90","","90","","289.577","","","","","","","","","","","","Synthetic","3","P b n m","-P 2c 2ab","62","","","Forsterite","- Mg2 O4 Si -","- Mg2 O4 Si -","- Mg8 O16 Si4 -","4","0.5","","Fujino, K.; Sasaki, S.; Takeuchi, Y.; Sadanaga, R.","X-ray determination of electron distributions in forsterite, fayalite and tephroite","Acta Crystallographica, Section B","1981","37","3","513","518","10.1107/S0567740881003506","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016407","10.189","","8.207","","7.749","","108.8","","107.14","","89.04","","583.971","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- Ba Cr2 O13 P -","- Ba Cr2 O13 P -","- Ba2 Cr4 O26 P2 -","2","1","","Averbuch-Pouchot, M. T.; Durif, A.; Guitel, J. C.","Existence d'un nouvel anion condense: Cr2PO10. Structures cristallines de deux phosphochromates de baryum: BaHCr2PO10*H2O et BaHCr2PO10*3H2O","Acta Crystallographica, Section B","1977","33","5","1431","1435","10.1107/S0567740877006232","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016492","4.4066","","4.4066","","2.8619","","90","","90","","90","","55.573","","","","","","","","","","","","Synthetic","2","P 42/m n m","-P 4n 2n","136","","","Argutite","- Ge O2 -","- Ge O2 -","- Ge2 O4 -","2","0.125","","Bolzan, A. A.; Fong, C.; Kennedy, B. J.; Howard, C. J.","Structural studies of rutile-type metal dioxides","Acta Crystallographica, Section B","1997","53","3","373","380","10.1107/S0108768197001468","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016495","11.1098","","6.3894","","4.8281","","90","","90","","90","","342.722","","","","","","","","","","","","Crestmore, California, USA","5","P n m a","-P 2ac 2n","62","","","Monticellite","- Ca Fe0.12 Mg0.88 O4 Si -","- Ca Fe0.12 Mg0.88 O4 Si -","- Ca4 Fe0.48 Mg3.52 O16 Si4 -","4","0.5","","Pilati, T.; Demartin, F.; Gramaccioli, C. M.","Thermal parameters for minerals of the olivine group: their implication on vibrational spectra, thermodynamic functions and transferable force fields","Acta Crystallographica, Section B","1995","51","5","721","733","10.1107/S0108768194014382","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016501","15.1311","","5.6054","","3.6644","","90","","103.953","","90","","301.629","","","","","","","","","","","","Synthetic","4","P 1 21/a 1","-P 2yab","14","","","Kalicinite","- C D K O3 -","- C D K O3 -","- C4 D4 K4 O12 -","4","1","","Thomas, J. O.; Tellgren, R.; Olovsson, I.","Hydrogen-bond studies. LXXXIV. An X-ray diffraction study of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K Note: T = 95 K","Acta Crystallographica, Section B","1974","30","","1155","1166","10.1107/S0567740874004481","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""
"9016581","8.937","","10.278","","9.996","","90","","90","","90","","918.177","","","","","","","","","","","","not given","4","P c a b","-P 2bc 2ac","61","","","Scorodite","- As Fe H4 O6 -","- As Fe H4 O6 -","- As8 Fe8 H32 O48 -","8","1","","Hawthorne, F. C.","The hydrogen positions in scorodite","Acta Crystallographica, Section B","1976","32","","2891","2892","10.1107/S0567740876009138","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:52",""
"9016626","9.982","","10.156","","9.504","","90","","94.95","","90","","959.895","","","","","","","","","","","","Synthetic","5","P 1 21/c 1","-P 2ybc","14","","","Pyracmonite","- Fe H10 N O11 S2 -","- Fe H10 N O11 S2 -","- Fe4 H40 N4 O44 S8 -","4","1","","Palmer, K. J.; Wong, R. Y.; Lee, K. S.","The crystal structure of ferric ammonium sulfate trihydrate, FeNH4(SO4)2*3H2O Note: y-coordinate of O10 altered to reproduce reported bond lengths","Acta Crystallographica, Section B","1972","28","","236","241","10.1107/S0567740872002122","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:55",""
"9016633","5.242","","5.242","","12.995","","90","","90","","90","","357.084","","","","","","","","","","","","Synthetic","4","I 41/a m d :2","-I 4bd 2","141","","","Caminite","- H1.333 Mg1.333 O5 S -","- H1.33332 Mg1.33334 O5 S -","- H5.33328 Mg5.33336 O20 S4 -","4","0.125","","Keefer, K. D.; Hochella, Jr, M. F.; de Jong, B. H. W. S.","The structure of the magnesium hydroxide sulfate hydrate MgSO4.1/3Mg(OH)2.1/3H2O","Acta Crystallographica, Section B","1981","37","5","1003","1006","10.1107/S0567740881004949","","","","","","","","","","","","","","","","","","","","","has coordinates","201816","2020-10-21","18:00:00",""
"9016662","10.31","","8.07","","6.62","","90","","92.68","","90","","550.193","","","","","","","","","","","","Andreasberg, Harz, Germany","4","P 1 21/n 1","-P 2yn","14","","","Samsonite","- Ag4 Mn S6 Sb2 -","- Ag4 Mn S6 Sb2 -","- Ag8 Mn2 S12 Sb4 -","2","0.5","","Hruskova, J.; Synecek, V.","The crystal structure of samsonite, 2 Ag2S*MnS*Sb2S3","Acta Crystallographica, Section B","1969","25","5","1004","1006","10.1107/S0567740869003414","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:55",""
"9016666","4.752","","10.35","","7.914","","108.71","","90","","90","","368.666","","","","","","","","","","","","Synthetic","4","P 21/b 1 1","-P 2xab","14","","","Hydroxylchondrodite","- H2.3 Mg5 O10 Si2 -","- H2.3 Mg5 O10 Si2 -","- H4.6 Mg10 O20 Si4 -","2","0.5","","Yamamoto, K.","The crystal structure of hydroxyl-chondrodite","Acta Crystallographica, Section B","1977","33","","1481","1485","10.1107/S0567740877006335","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:55",""
"9016702","7.404","","7.754","","5.455","","90.52","","106.27","","114.64","","270.4","","","","","","","","","","","","Synthetic","4","P -1","-P 1","2","","","","- Cu5 Li2 O14 Si4 -","- Cu5 Li2 O14 Si4 -","- Cu5 Li2 O14 Si4 -","1","0.5","","Kawamura, K.; Kawahara, A.; Iiyama, J. T.","The crystal structure of Li2Cu5(Si2O7)2 and the proposal of new values for the effective iconic radii of Cu2+","Acta Crystallographica, Section B","1978","34","","3181","3185","10.1107/S0567740878010444","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:55",""
"9016714","5.1505","","5.2116","","5.3173","","90","","99.23","","90","","140.881","","","","","","","","","","","","Synthetic","2","P 1 21/c 1","-P 2ybc","14","","","Baddeleyite","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:55",""
"9017294","6.941","","6.137","","11.199","","90","","90","","90","","477.043","","","","","","","","","","","","Synthetic","5","P m n 21","P 2ac -2","31","","","Struvite","- H16 Mg N O10 P -","- H16 Mg N O10 P -","- H32 Mg2 N2 O20 P2 -","2","0.5","","Whitaker, A.; Jeffery, J. W.","The crystal structure of struvite, MgNH4PO4*6H2O","Acta Crystallographica, Section B","1970","26","","1429","1440","","","","","","","","","","","","","","","","","","","","","","has coordinates","283962","2023-05-23","09:03:56",""
"9017295","6.593","","6.364","","8.557","","97.77","","93.52","","110.56","","330.776","","","","","","","","","","","","Synthetic","3","P -1","-P 1","2","","","Ghiaraite","- Ca Cl2 O4 -","- Ca Cl2 O4 -","- Ca2 Cl4 O8 -","2","1","","Thewalt, U.; Bugg, C. E.","Crystal structure of calcium chloride tetrahydrate","Acta Crystallographica, Section B","1973","29","","615","617","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017296","7.411","","7.439","","12.272","","90","","108.9","","90","","640.084","","","","","","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","","","- H6 O8 S V -","- H6 O8 S V -","- H24 O32 S4 V4 -","4","1","","Theobald, F.; Galy, J.","Structure cristalline de VOSO4((H2O)3 Note: polymorph of bobjonesite","Acta Crystallographica, Section B","1973","29","","2732","2736","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017297","6.992","","6.999","","6.24","","90","","90","","90","","305.367","","","","","","","","","","","","Berchtesgaden, Germany","3","B m m b","-B 2b 2","63","","","Anhydrite","- Ca O4 S -","- Ca O4 S -","- Ca4 O16 S4 -","4","0.25","","Morikawa, H.; Tomita, T.; Minato, I.; Iwai, S.","Anhydrite: a refinement","Acta Crystallographica, Section B","1975","31","","2164","2165","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017298","18.494","","4.991","","25.832","","90","","117.75","","90","","2110.15","","","","","","","","","","","","Synthetic","2","C 1 c 1","C -2yc","9","","","Tridymite","- O2 Si -","- O2 Si -","- O96 Si48 -","48","12","","Kato, V. K.; Nukui, A.","Die kristallstruktur des monoklinen tief-tridymits","Acta Crystallographica, Section B","1976","32","","2486","2491","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017299","8.567","","12.98","","7.2","","90.07","","116.03","","89.75","","719.417","","","","","","","","","","","","Adamello Massif, Northern Italy","6","C -1","-C 1","2","","","Microcline","- Al0.94 K0.871 Na0.12 O8 Rb0.008 Si3.06 -","- Al0.94 K0.871 Na0.12 O8 Rb0.008 Si3.06 -","- Al3.76 K3.484 Na0.48 O32 Rb0.032 Si12.24 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample P17C","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017300","8.564","","12.984","","7.201","","90.13","","116.02","","89.53","","719.53","","","","","","","","","","","","Adamello Massif, Northern Italy","7","C -1","-C 1","2","","","Microcline","- Al0.95 Ba0.006 Ca0.005 K0.904 Na0.085 O8 Si3.05 -","- Al0.95 Ba0.006 Ca0.005 K0.904 Na0.085 O8 Si3.05 -","- Al3.8 Ba0.024 Ca0.02 K3.616 Na0.34 O32 Si12.2 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample A1D","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017301","8.56","","12.984","","7.209","","90.28","","116.03","","89.03","","719.851","","","","","","","","","","","","Adamello Massif, Northern Italy","5","C -1","-C 1","2","","","Microcline","- Al0.99 K0.94 Na0.06 O8 Si3.01 -","- Al0.99 K0.94 Na0.06 O8 Si3.01 -","- Al3.96 K3.76 Na0.24 O32 Si12.04 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample CA1B","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017302","8.574","","12.962","","7.21","","90.35","","116.03","","88.8","","719.85","","","","","","","","","","","","Adamello Massif, Northern Italy","5","C -1","-C 1","2","","","Microcline","- Al0.95 K0.94 Na0.06 O8 Si3.05 -","- Al0.95 K0.94 Na0.06 O8 Si3.05 -","- Al3.8 K3.76 Na0.24 O32 Si12.2 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample P1C","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017303","8.567","","12.97","","7.221","","90.43","","116","","88.48","","720.89","","","","","","","","","","","","Adamello Massif, Northern Italy","5","C -1","-C 1","2","","","Microcline","- Al0.99 K0.92 Na0.08 O8 Si3.01 -","- Al0.99 K0.92 Na0.08 O8 Si3.01 -","- Al3.96 K3.68 Na0.32 O32 Si12.04 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample RC20C","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017304","8.561","","12.972","","7.223","","90.56","","115.93","","87.92","","720.894","","","","","","","","","","","","Adamello Massif, Northern Italy","5","C -1","-C 1","2","","","Microcline","- Al1.01 K0.94 Na0.06 O8 Si2.99 -","- Al1.01 K0.94 Na0.06 O8 Si2.99 -","- Al4.04 K3.76 Na0.24 O32 Si11.96 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample CA1E","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017305","8.589","","13.013","","7.197","","90","","116.02","","90","","722.866","","","","","","","","","","","","Adamello Massif, Northern Italy","5","C -1","-C 1","2","","","Orthoclase","- Al1.01 K0.94 Na0.06 O8 Si2.99 -","- Al1.01 K0.94 Na0.06 O8 Si2.99 -","- Al4.04 K3.76 Na0.24 O32 Si11.96 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample P2B","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017306","8.583","","12.988","","7.202","","90","","116.05","","90","","721.29","","","","","","","","","","","","Adamello Massif, Northern Italy","7","C -1","-C 1","2","","","Orthoclase","- Al0.97 Ba0.005 Ca0.009 K0.931 Na0.055 O8 Si3.03 -","- Al0.97 Ba0.005 Ca0.009 K0.931 Na0.055 O8 Si3.03 -","- Al3.88 Ba0.02 Ca0.036 K3.724 Na0.22 O32 Si12.12 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample P2A","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017307","8.563","","12.99","","7.21","","90","","115.93","","90","","721.255","","","","","","","","","","","","Adamello Massif, Northern Italy","7","C -1","-C 1","2","","","Orthoclase","- Al1.005 Ba0.01 Ca0.01 K0.88 Na0.1 O8 Si2.995 -","- Al1.005 Ba0.01 Ca0.01 K0.88 Na0.1 O8 Si2.995 -","- Al4.02 Ba0.04 Ca0.04 K3.52 Na0.4 O32 Si11.98 -","4","","","Dal Negro, A.; De Pieri, R.; Quareni, S.","The crystal structures of nine K feldspars from the Adamello Massif (Northern Italy) Note: Sample CA1A","Acta Crystallographica, Section B","1978","34","","2699","2707","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017308","8.648","","9.648","","9.143","","90","","108.77","","90","","722.284","","","","","","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","","Ivsite","- H Na3 O8 S2 -","- H Na3 O8 S2 -","- H4 Na12 O32 S8 -","4","1","","Catti, M.; Ferraris, G.; Ivaldi, G.","A very short, and asymmetrical, hydrogen bond in the structure of Na3H(SO4)2 and S-OH vs O-H...O correlation","Acta Crystallographica, Section B","1979","35","","525","529","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017310","6.604","","8.693","","8.714","","90","","96.05","","90","","497.472","","","","","","","","","","","","Synthetic","4","P 1 21/n 1","-P 2yn","14","","","Albertiniite","- Fe H6 O6 S -","- Fe H6 O6 S -","- Fe4 H24 O24 S4 -","4","1","","Johansson, L. G.; Lindqvist, O.","The crystal structure of iron(II) sulfite trihydrate, a-FeSO3.3H2O","Acta Crystallographica, Section B","1979","35","","1017","1020","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017311","26.778","","12.402","","7.256","","90","","90","","90","","2409.72","","","","","","","","","","","","Synthetic","3","P n a 21","P 2c -2n","33","","","Flinteite","- Cl4 K2 Zn -","- Cl4 K2 Zn -","- Cl48 K24 Zn12 -","12","3","","Mikhail, I.; Peters, K.","The structure of potassium tetrachlorozincate","Acta Crystallographica, Section B","1979","35","","1200","1201","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017312","7.006","","6.998","","6.245","","90","","90","","90","","306.18","","","","","","","","","","","","Stassfurt, Germany","3","A m m a","-A 2a 2a","63","","","Anhydrite","- Ca O4 S -","- Ca O4 S -","- Ca4 O16 S4 -","4","0.25","","Kirfel, A.; Will, G.","Charge density in anhydrite, CaSO4, from X-ray and neutron diffraction measurements","Acta Crystallographica, Section B","1980","36","","2881","2890","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017313","5.679","","15.202","","6.522","","90","","118.43","","90","","495.153","","","","","","","","","","","","Hampshire, England","4","I 1 2/c 1","-I 2yc","15","","","Gypsum","- Ca H4 O6 S -","- Ca H4 O6 S -","- Ca4 H16 O24 S4 -","4","0.5","","Pedersen, B. F.; Semmingsen, D.","Neutron diffraction refinement of the structure of gypsum, CaSO4*2H2O","Acta Crystallographica, Section B","1982","38","","1074","1077","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017314","2.2853","","2.2853","","3.5842","","90","","90","","120","","16.211","","","","","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","","","Beryllium","- Be -","- Be -","- Be2 -","2","0.0833333","","Larsen, F. K.; Hansen, N. K.","Diffraction study of the electron density distribution in beryllium metal","Acta Crystallographica, Section B","1984","40","","169","179","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017315","6.955","","6.142","","11.218","","90","","90","","90","","479.206","","","","","","","","","","","","Synthetic","5","P m n 21","P 2ac -2","31","","","Struvite","- H16 Mg N O10 P -","- H16 Mg N O10 P -","- H32 Mg2 N2 O20 P2 -","2","0.5","","Abbona, F.; Calleri, M.; Ivaldi, G.","Synthetic struvite MgNH4PO4*6H2O: Correct polarity and surface features of some complementary forms","Acta Crystallographica, Section B","1984","40","","223","227","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017316","5.584","","5.584","","4.689","","90","","90","","90","","146.208","","","","123","","","","","","","","Synthetic","4","P -4 21 m","P -4 2ab","113","","","Urea","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Swaminathan, S.; Craven, B. M.","The crystal structure and molecular thermal motion of urea at 12, 60 and 123 K from neutron diffraction Note: neutron data, T = 123 K","Acta Crystallographica, Section B","1984","40","","300","306","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017317","5.57","","5.57","","4.688","","90","","90","","90","","145.445","","","","60","","","","","","","","Synthetic","4","P -4 21 m","P -4 2ab","113","","","Urea","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Swaminathan, S.; Craven, B. M.","The crystal structure and molecular thermal motion of urea at 12, 60 and 123 K from neutron diffraction Note: neutron data, T = 60 K","Acta Crystallographica, Section B","1984","40","","300","306","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017318","5.565","","5.565","","4.684","","90","","90","","90","","145.06","","","","12","","","","","","","","Synthetic","4","P -4 21 m","P -4 2ab","113","","","Urea","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Swaminathan, S.; Craven, B. M.","The crystal structure and molecular thermal motion of urea at 12, 60 and 123 K from neutron diffraction Note: neutron data, T = 12 K","Acta Crystallographica, Section B","1984","40","","300","306","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017319","7.185","","7.185","","7.351","","90","","90","","120","","328.648","","","","","","","","","","","","Synthetic","2","P -3 c 1","-P 3 2""c","165","","","Fluocerite-(La)","- F3 La -","- F3 La -","- F18 La6 -","6","0.5","","Zalkin, A.; Templeton, D. H.","Refinement of the trigonal structure of lanthanum trifluoride with neutron diffraction data Note: neutron data","Acta Crystallographica, Section B","1985","41","","91","93","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017320","8.441","","6.14","","9.438","","90","","97.96","","90","","484.437","","","","","","","","","","","","Synthetic","2","P 1 21 1","P 2yb","4","","","Ravatite","- C14 H10 -","- C14 -","- C28 -","2","1","","Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B.","Oriental disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K","Acta Crystallographica, Section B","1990","46","","830","832","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017321","13.138","","6.582","","10.787","","90","","90","","90","","932.798","","","","","","","","","","","","Synthetic","4","P n a 21","P 2c -2n","33","","","Katiarsite","- As K O5 Ti -","- As K O5 Ti -","- As8 K8 O40 Ti8 -","8","2","","Mayo, S. C.; Thomas, P. A.; Teat, S. J.; Loiacono, G. M.; Loiacono, D. N.","Structure and non-linear optical properties of KTiOAsO4","Acta Crystallographica, Section B","1994","50","","655","662","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017322","10.2055","","10.2055","","7.4483","","90","","90","","120","","671.825","","","","298","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017323","10.2224","","10.2224","","7.4494","","90","","90","","120","","674.152","","","","373","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017324","10.2323","","10.2323","","7.4533","","90","","90","","120","","675.812","","","","423","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017325","10.2415","","10.2415","","7.4594","","90","","90","","120","","677.582","","","","473","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 473 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017326","10.2055","","10.2055","","7.4483","","90","","90","","120","","671.825","","","","298","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017327","10.2055","","10.2055","","7.4483","","90","","90","","120","","671.825","","","","298","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017328","10.2224","","10.2224","","7.4494","","90","","90","","120","","674.152","","","","373","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017329","10.2224","","10.2224","","7.4494","","90","","90","","120","","674.152","","","","373","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017330","10.2323","","10.2323","","7.4533","","90","","90","","120","","675.812","","","","423","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017331","10.2323","","10.2323","","7.4533","","90","","90","","120","","675.812","","","","423","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017332","10.2415","","10.2415","","7.4594","","90","","90","","120","","677.582","","","","473","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 473 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017333","10.2415","","10.2415","","7.4594","","90","","90","","120","","677.582","","","","473","","","","","","","","Synthetic","4","P 63/m","-P 6c","176","","","Mimetite","- As3 Cl0.74 O12.13 Pb5 -","- As3 Cl0.74 O12.13 Pb5 -","- As6 Cl1.48 O24.26 Pb10 -","2","0.166667","","Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.","Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 473 K","Acta Crystallographica, Section B","2008","64","","34","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017334","5.2475","","5.2475","","23.6795","","90","","90","","120","","564.687","","","","","","","","","","","","Merehead quarry, Somerset, England","4","R -3 m :H","-R 3 2""","166","","","Hydrocerussite","- C H O4 Pb1.5 -","- C H O4 Pb1.50001 -","- C6 H6 O24 Pb9.00006 -","6","0.166667","","Siidra, O.; Nekrasova, D.; Depmeier, W.; Chukanov, N.; Zaitsev, A.; Turner, R.","Hydrocerussite-related minerals and materials: structural principles, chemical variations and infrared spectroscopy","Acta Crystallographica, Section B","2018","74","","182","195","","","","","","","","","","","","","","","","","","","","","","has coordinates","283911","2023-05-21","08:37:46",""
"9017335","5.257","","5.257","","23.636","","90","","90","","120","","565.693","","","","","","","","","","","","Synthetic","4","R -3 m :H","-R 3 2""","166","","","Hydrocerussite","- C H O4 Pb1.5 -","- C H O4 Pb1.50001 -","- C6 H6 O24 Pb9.00006 -","6","0.166667","","Siidra, O.; Nekrasova, D.; Depmeier, W.; Chukanov, N.; Zaitsev, A.; Turner, R.","Hydrocerussite-related minerals and materials: structural principles, chemical variations and infrared spectroscopy","Acta Crystallographica, Section B","2018","74","","182","195","","","","","","","","","","","","","","","","","","","","","","has coordinates","283911","2023-05-21","08:37:47",""
"9017336","7.1255","","7.1255","","66.2902","","90","","90","","120","","2914.81","","","","","","","","","","","","Hatrurim Complex, Arad, Israel","8","R -3 m :H","-R 3 2""","166","","","Aravaite","- C2.3 Ba3 Ca26.433 F10.375 Na0.567 O68.375 P7.4 Si13 -","- C1.38 Ba3 Ca26.433 F5.184 Na0.567 O59.58 P4.44 Si9 -","- C2.76 Ba6 Ca52.866 F10.368 Na1.134 O119.16 P8.88 Si18 -","2","0.0555556","","Kruger, B.; Kruger, H.; Galuskin, E. V.; Galuskina, I. O.; Vapnik, Y.; Olieric, V.; Pauluhn, A.","Aravaite, Ba2Ca18(SiO4)6(PO4)3(CO3)F3O: modular structure and disorder of a new mineral with single and triple antiperovskite layers","Acta Crystallographica, Section B","2018","74","","492","501","","","","","","","","","","","","","","","","","","","","","warnings","has coordinates","288043","2023-12-05","16:05:09",""
"9017337","8.7549","","5.0335","","8.2118","","90","","90","","90","","361.876","","","","","","","","","","","","rhyolitic rock, New Mexico, USA","2","C 2 2 21","C 2c 2","20","","","Tridymite","- O2 Si -","- O2 Si -","- O16 Si8 -","8","1","","Lee, S.; Xu, H.","Using powder XRD and pair distribution function to determine anisotropic atomic displacement parameters of orthorhombic tridymite and tetragonal cristobalite","Acta Crystallographica, Section B","2019","75","","","","10.1107/S2052520619000933","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017338","4.9727","","4.9727","","6.9257","","90","","90","","90","","171.257","","","","","","","","","","","","rhyolitic rock, New Mexico, USA","2","P 41 21 2","P 4abw 2nw","92","","","Cristobalite","- O2 Si -","- O2 Si -","- O8 Si4 -","4","0.5","","Lee, S.; Xu, H.","Using powder XRD and pair distribution function to determine anisotropic atomic displacement parameters of orthorhombic tridymite and tetragonal cristobalite","Acta Crystallographica, Section B","2019","75","","","","10.1107/S2052520619000933","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""
"9017916","7.2226","","7.393","","20.0542","","90","","90","","90","","1070.83","","","","","","","","","","","","Alcaparrosa mine, Chile","4","P 21 21 21","P 2ac 2ab","19","","","Parabutlerite","- Fe H5 O7 S -","- Fe H5 O7 S -","- Fe8 H40 O56 S8 -","8","2","","Plasil, J.; Petricek, V.; Majzlan, J.","A commensurately modulated structure of parabutlerite, Fe3+SO4(OH)*2H2O","Acta Crystallographica, Section B","2017","73","","856","862","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017922","24.917","","5.506","","14.242","","90","","101.77","","90","","1912.82","","","","","","","","","","","","Baccu Locci mine, near Villaputzu, Sardinia, Italy","5","C 1 2/c 1","-C 2yc","15","","","Sarrabusite","- Cl4 Cu O12 Pb5 Se4 -","- Cl4 Cu O12 Pb5 Se4 -","- Cl16 Cu4 O48 Pb20 Se16 -","4","0.5","DK5002","Gemmi, Mauro; Campostrini, Italo; Demartin, Francesco; Gorelik, Tatiana E.; Gramaccioli, Carlo Maria","Structure of the new mineral sarrabusite, Pb~5~CuCl~4~(SeO~3~)~4~, solved by manual electron-diffraction tomography","Acta Crystallographica Section B","2012","68","1","15","23","10.1107/S010876811104688X","","","","","","","","","","","","","","","","","","","2105051","","has coordinates","292100","2024-05-29","14:19:57",""